diff --git a/nexus/bin/nxs-test b/nexus/bin/nxs-test
index bd85277907..de4ba5c187 100755
--- a/nexus/bin/nxs-test
+++ b/nexus/bin/nxs-test
@@ -1627,6 +1627,10 @@ def qdens():
#end def qdens
+def qdens_radial():
+ nunit_all()
+#end def qdens
+
def qmca():
nunit('help')
@@ -1968,6 +1972,7 @@ NexusTest( nxs_sim )
NexusTest( qmca )
NexusTest( qmc_fit )
NexusTest( qdens )
+NexusTest( qdens_radial )
# ordered alphabetically (pytest order)
#NexusTest( basisset )
@@ -2005,6 +2010,7 @@ NexusTest( qdens )
#NexusTest( pyscf_input )
#NexusTest( pyscf_simulation )
#NexusTest( qdens )
+#NexusTest( qdens_radial )
#NexusTest( qmc_fit )
#NexusTest( qmca )
#NexusTest( qmcpack_analyzer )
diff --git a/nexus/bin/qdens-radial b/nexus/bin/qdens-radial
index e3332b8e56..2ccadec631 100755
--- a/nexus/bin/qdens-radial
+++ b/nexus/bin/qdens-radial
@@ -168,6 +168,10 @@ class QMCDensityRadialProcessor(QDRBase):
default='None',
help='Location of DMC+err to be used for resampling (default=%default).'
)
+ parser.add_option('--seed',dest='random_seed',
+ default='None',
+ help='Random seed used for re-sampling. (default=%default).'
+ )
parser.add_option('-n','--nsamples',dest='nsamples',
default='50',
help='Number of samples for resampling (default=%default).'
@@ -249,6 +253,21 @@ class QMCDensityRadialProcessor(QDRBase):
#end if
#end if
+ # --seed option
+ if opt.random_seed is not None:
+ opt_failed = False
+ rseed = opt.random_seed
+ try:
+ opt.random_seed = int(opt.random_seed)
+ except:
+ opt_failed = True
+ #end try
+ if opt_failed:
+ self.error('seed must be an integer\nyou provided: {0}'.format(rseed))
+ #end if
+ #end if
+
+
#end def read_command_line(self)
def process(self):
@@ -337,6 +356,10 @@ class QMCDensityRadialProcessor(QDRBase):
sum_sq_dict = {}
std_dict = {}
+ if opt.random_seed is not None:
+ np.random.seed(opt.random_seed)
+ #end if
+
nsamples = opt.nsamples
self.log('Will compute {} samples...'.format(nsamples))
for i in range(nsamples):
diff --git a/nexus/examples/qmcpack/rsqmc_misc/diamond_radial_density/diamond_spin.py b/nexus/examples/qmcpack/rsqmc_misc/diamond_radial_density/diamond_spin.py
new file mode 100755
index 0000000000..889a18e0b7
--- /dev/null
+++ b/nexus/examples/qmcpack/rsqmc_misc/diamond_radial_density/diamond_spin.py
@@ -0,0 +1,122 @@
+#! /usr/bin/env python
+
+from nexus import settings
+from nexus import job
+from nexus import run_project
+from nexus import generate_physical_system
+from nexus import generate_pwscf
+from nexus import generate_projwfc
+from nexus import generate_pw2qmcpack
+from nexus import generate_qmcpack
+from nexus import vmc
+
+from structure import *
+
+from qmcpack_input import spindensity
+
+settings(
+ pseudo_dir = '../../pseudopotentials',
+ runs = 'runs_spin',
+ results = '',
+ status_only = 0,
+ generate_only = 0,
+ skip_submit = 0,
+ sleep = 3,
+ machine = 'ws4'
+ )
+
+dia16 = generate_physical_system(
+ units = 'A',
+ axes = [[ 1.785, 1.785, 0. ],
+ [ 0. , 1.785, 1.785],
+ [ 1.785, 0. , 1.785]],
+ elem = ['C','C'],
+ pos = [[ 0. , 0. , 0. ],
+ [ 0.8925, 0.8925, 0.8925]],
+ tiling = (1,1,1),
+ C = 4
+ )
+
+# k-mesh used for density
+scf_kg = dia16.structure.kgrid_from_kspacing(0.5) # Get SCF kmesh from k-spacing
+
+# twist-mesh used for qmc
+dia16.structure.add_symmetrized_kmesh(kgrid=(2,2,2),kshift=(0,0,0))
+
+
+number_of_ks_orbs = 11
+
+scf = generate_pwscf(
+ identifier = 'scf',
+ path = 'scf',
+ job = job(cores=1,app='pw.x',hours=1),
+ input_type = 'generic',
+ calculation = 'scf',
+ nspin = 2,
+ tot_magnetization = 0,
+ nbnd = number_of_ks_orbs,
+ input_dft = 'lda',
+ ecutwfc = 200,
+ conv_thr = 1e-8,
+ nosym = False,
+ wf_collect = False,
+ system = dia16,
+ kgrid = scf_kg,
+ kshift = (0,0,0),
+ pseudos = ['C.BFD.upf'],
+ )
+
+nscf = generate_pwscf(
+ identifier = 'nscf',
+ path = 'nscf',
+ job = job(cores=1,app='pw.x',hours=1),
+ input_type = 'generic',
+ calculation = 'nscf',
+ input_dft = 'lda',
+ ecutwfc = 200,
+ nspin = 2,
+ tot_magnetization = 0,
+ conv_thr = 1e-8,
+ nosym = True,
+ wf_collect = True,
+ system = dia16,
+ nbnd = number_of_ks_orbs,
+ verbosity = 'high', #verbosity must be set to high
+ pseudos = ['C.BFD.upf'],
+ dependencies = (scf,'charge_density'),
+ )
+
+# Generate orbital h5 file
+conv = generate_pw2qmcpack(
+ identifier = 'conv',
+ path = 'nscf',
+ job = job(cores=1,app='pw2qmcpack.x',hours=1),
+ write_psir = False,
+ dependencies = (nscf,'orbitals'),
+ )
+
+
+qmc = generate_qmcpack(
+ identifier = 'vmc',
+ path = 'vmc',
+ job = job(cores=3,app='qmcpack_complex',hours=1),
+ input_type = 'basic',
+ system = dia16,
+ pseudos = ['C.BFD.xml'],
+ estimators = [spindensity(dr=(0.5,0.5,0.5))],
+ jastrows = [],
+ calculations = [
+ vmc(
+ walkers = 1,
+ warmupsteps = 20,
+ blocks = 200,
+ steps = 10,
+ substeps = 2,
+ timestep = .4
+ )
+ ],
+ dependencies = (conv,'orbitals'),
+ )
+
+run_project()
+
diff --git a/nexus/examples/qmcpack/rsqmc_misc/diamond_radial_density/qdens-radial.sh b/nexus/examples/qmcpack/rsqmc_misc/diamond_radial_density/qdens-radial.sh
new file mode 100755
index 0000000000..789cd482b4
--- /dev/null
+++ b/nexus/examples/qmcpack/rsqmc_misc/diamond_radial_density/qdens-radial.sh
@@ -0,0 +1,5 @@
+#!/usr/bin/env bash
+
+qdens-radial -s C -r 0.6 runs_spin/vmc/vmc.avg.s000.SpinDensity_u+d.xsf
+qdens-radial -s C -r 0.6 -c runs_spin/vmc/vmc.avg.s000.SpinDensity_u+d.xsf
+
diff --git a/nexus/examples/qmcpack/rsqmc_misc/diamond_radial_density/qdens.sh b/nexus/examples/qmcpack/rsqmc_misc/diamond_radial_density/qdens.sh
new file mode 100755
index 0000000000..53563e1dcf
--- /dev/null
+++ b/nexus/examples/qmcpack/rsqmc_misc/diamond_radial_density/qdens.sh
@@ -0,0 +1,4 @@
+#!/usr/bin/env bash
+
+qdens -a -v -e 10 -f xsf -i runs_spin/vmc/vmc.g000.twistnum_0.in.xml runs_spin/vmc/*.stat.h5
+
diff --git a/nexus/tests/CMakeLists.txt b/nexus/tests/CMakeLists.txt
index 20ef5c5ae6..b717fc54c6 100644
--- a/nexus/tests/CMakeLists.txt
+++ b/nexus/tests/CMakeLists.txt
@@ -13,7 +13,7 @@ if(ADD_TEST)
foreach(TESTNAME ${TESTLIST})
#message("Adding test ntest_nexus_${TESTNAME}")
set(NTEST "${qmcpack_SOURCE_DIR}/nexus/bin/nxs-test")
- add_test(NAME ntest_nexus_${TESTNAME} COMMAND ${NTEST} -R ${TESTNAME} --ctest
+ add_test(NAME ntest_nexus_${TESTNAME} COMMAND ${NTEST} -R ${TESTNAME}\$ --ctest
--pythonpath=${PROJECT_SOURCE_DIR}/nexus/lib)
set_property(
TEST ntest_nexus_${TESTNAME}
diff --git a/nexus/tests/unit/test_qdens_radial.py b/nexus/tests/unit/test_qdens_radial.py
new file mode 100644
index 0000000000..476a981437
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial.py
@@ -0,0 +1,157 @@
+
+import versions
+import testing
+from testing import execute,text_eq,check_value_eq
+
+
+if versions.spglib_available:
+ def test_radial_density():
+ import os
+
+ tpath = testing.setup_unit_test_output_directory('qdens_radial','test_radial_density')
+
+ exe = testing.executable_path('qdens-radial')
+
+ qr_vmc_files_path = testing.unit_test_file_path('qdens_radial','diamond_twist/vmc')
+ command = 'rsync -a {} {}'.format(qr_vmc_files_path,tpath)
+ out,err,rc = execute(command)
+ assert(rc==0)
+ vmc_path = os.path.join(tpath,'vmc')
+ vmc_infile = os.path.join(vmc_path,'vmc.g000.twistnum_0.in.xml')
+ assert(os.path.exists(vmc_infile))
+ vmc_infile = os.path.join(vmc_path,'vmc.g001.twistnum_1.in.xml')
+ assert(os.path.exists(vmc_infile))
+ vmc_infile = os.path.join(vmc_path,'vmc.g002.twistnum_2.in.xml')
+ assert(os.path.exists(vmc_infile))
+ vmc_infile = os.path.join(vmc_path,'vmc.g003.twistnum_3.in.xml')
+ assert(os.path.exists(vmc_infile))
+
+ files_bef = '''
+ vmc.avg.s000.SpinDensity_u+d+err.xsf vmc.avg.s000.SpinDensity_u+d-err.xsf
+ vmc.avg.s000.SpinDensity_u+d.xsf vmc.g000.twistnum_0.in.xml
+ vmc.g000.s000.scalar.dat vmc.g001.s000.scalar.dat
+ vmc.g000.twistnum_0.in.g000.qmc vmc.g001.twistnum_1.in.g001.qmc
+ vmc.g001.twistnum_1.in.xml vmc.g002.twistnum_2.in.xml
+ vmc.g002.s000.scalar.dat vmc.g003.s000.scalar.dat
+ vmc.g002.twistnum_2.in.g002.qmc vmc.g003.twistnum_3.in.g003.qmc
+ vmc.g003.twistnum_3.in.xml vmc.out
+ vmc.in vmc.info.xml
+ '''.split()
+
+ qr_dmc_files_path = testing.unit_test_file_path('qdens_radial','diamond_twist/dmc')
+ command = 'rsync -a {} {}'.format(qr_dmc_files_path,tpath)
+ out,err,rc = execute(command)
+ assert(rc==0)
+ dmc_path = os.path.join(tpath,'dmc')
+ dmc_infile = os.path.join(dmc_path,'dmc.g000.twistnum_0.in.xml')
+ assert(os.path.exists(dmc_infile))
+ dmc_infile = os.path.join(dmc_path,'dmc.g001.twistnum_1.in.xml')
+ assert(os.path.exists(dmc_infile))
+ dmc_infile = os.path.join(dmc_path,'dmc.g002.twistnum_2.in.xml')
+ assert(os.path.exists(dmc_infile))
+ dmc_infile = os.path.join(dmc_path,'dmc.g003.twistnum_3.in.xml')
+ assert(os.path.exists(dmc_infile))
+
+ files_bef = '''
+ dmc.avg.s001.SpinDensity_u+d+err.xsf dmc.avg.s001.SpinDensity_u+d-err.xsf
+ dmc.avg.s001.SpinDensity_u+d.xsf dmc.g001.s001.scalar.dat
+ dmc.g000.s000.scalar.dat dmc.g000.s001.scalar.dat
+ dmc.g000.twistnum_0.in.g000.qmc dmc.g001.twistnum_1.in.g001.qmc
+ dmc.g000.twistnum_0.in.xml dmc.g001.twistnum_1.in.xml
+ dmc.g001.s000.scalar.dat dmc.g002.s000.scalar.dat
+ dmc.g002.s001.scalar.dat dmc.g003.s001.scalar.dat
+ dmc.g002.twistnum_2.in.g002.qmc dmc.g003.twistnum_3.in.g003.qmc
+ dmc.g002.twistnum_2.in.xml dmc.g003.twistnum_3.in.xml
+ dmc.g003.s000.scalar.dat dmc.in
+ dmc.out
+ '''.split()
+
+ assert(check_value_eq(set(os.listdir(dmc_path)),set(files_bef)))
+
+ # VMC non-cumulative
+ command = '{0} -s C -r 0.6 {1}/vmc.avg.s000.SpinDensity_u+d.xsf'.format(exe,vmc_path)
+ out,err,rc = execute(command)
+
+ # Assert that return code is 0
+ assert(rc==0)
+
+ # Assert that output is consistent with reference
+ out_ref = '''
+Norm: tot = 8.00000003
+
+Non-Cumulative Value of C Species at Cutoff 0.6 is: 4.773264912162242
+'''
+ assert(text_eq(out,out_ref))
+
+ # VMC cumulative
+ command = '{0} -s C -r 0.6 -c {1}/vmc.avg.s000.SpinDensity_u+d.xsf'.format(exe,vmc_path)
+ out,err,rc = execute(command)
+
+ # Assert that return code is 0
+ assert(rc==0)
+
+ # Assert that output is consistent with reference
+ out_ref = '''
+Norm: tot = 8.00000003
+
+Cumulative Value of C Species at Cutoff 0.6 is: 1.0684248641866259
+'''
+
+ # DMC extrapolated non-cumulative
+ command = '{0} -s C -r 0.6 --vmc={1}/vmc.avg.s000.SpinDensity_u+d.xsf {2}/dmc.avg.s001.SpinDensity_u+d.xsf'.format(exe,vmc_path,dmc_path)
+ out,err,rc = execute(command)
+
+ # Assert that return code is 0
+ assert(rc==0)
+
+ # Assert that output is consistent with reference
+ out_ref = '''
+Extrapolating from VMC and DMC densities...
+
+Norm: tot = 7.999999969999998
+
+Non-Cumulative Value of C Species at Cutoff 0.6 is: 4.910093964664309
+'''
+ assert(text_eq(out,out_ref))
+
+ # DMC extrapolated cumulative
+ command = '{0} -s C -r 0.6 -c --vmc={1}/vmc.avg.s000.SpinDensity_u+d.xsf {2}/dmc.avg.s001.SpinDensity_u+d.xsf'.format(exe,vmc_path,dmc_path)
+ out,err,rc = execute(command)
+
+ # Assert that return code is 0
+ assert(rc==0)
+
+ # Assert that output is consistent with reference
+ out_ref = '''
+Extrapolating from VMC and DMC densities...
+
+Norm: tot = 7.999999969999998
+
+Cumulative Value of C Species at Cutoff 0.6 is: 1.1078267486386275
+'''
+ assert(text_eq(out,out_ref))
+
+
+ # DMC extrapolated cumulative with error bar
+ command = '{0} -s C -r 0.6 -c -n 3 --seed=0 --vmc={1}/vmc.avg.s000.SpinDensity_u+d.xsf --vmcerr={1}/vmc.avg.s000.SpinDensity_u+d+err.xsf --dmcerr={2}/dmc.avg.s001.SpinDensity_u+d+err.xsf {2}/dmc.avg.s001.SpinDensity_u+d.xsf'.format(exe,vmc_path,dmc_path)
+ out,err,rc = execute(command)
+
+ # Assert that return code is 0
+ assert(rc==0)
+
+ # Assert that output is consistent with reference
+ out_ref = '''
+Extrapolating from VMC and DMC densities...
+Resampling to obtain error bar (NOTE: This can be slow)...
+Will compute 3 samples...
+sample: 0
+sample: 1
+sample: 2
+
+Norm: tot = 7.999999969999998
+
+Cumulative Value of C Species at Cutoff 0.6 is: 1.1078267486386275+/-0.0016066467833404942
+'''
+ assert(text_eq(out,out_ref))
+ #end def test_radial_density
+#end if
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.avg.s001.SpinDensity_u+d+err.xsf b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.avg.s001.SpinDensity_u+d+err.xsf
new file mode 100644
index 0000000000..c788f55803
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.avg.s001.SpinDensity_u+d+err.xsf
@@ -0,0 +1,35 @@
+ CRYSTAL
+ PRIMVEC
+ 1.78500000 1.78500000 -0.00000000
+ 0.00000000 1.78500000 1.78500000
+ 1.78500000 0.00000000 1.78500000
+ PRIMCOORD
+ 2 1
+ 6 0.00000000 0.00000000 0.00000000
+ 6 0.89250000 0.89250000 0.89250000
+ BEGIN_BLOCK_DATAGRID_3D
+ density
+ BEGIN_DATAGRID_3D_density
+ 4 4 4
+ 0.59500000 0.59500000 0.59500000
+ 1.78500000 1.78500000 -0.00000000
+ 0.00000000 1.78500000 1.78500000
+ 1.78500000 0.00000000 1.78500000
+ 0.66142106 0.55530472 0.48566432 0.66142106
+ 0.55824609 0.21775775 0.20867936 0.55824609
+ 0.48816496 0.21046425 0.41968538 0.48816496
+ 0.66142106 0.55530472 0.48566432 0.66142106
+ 0.57569957 0.21498657 0.19376047 0.57569957
+ 0.21321810 0.06535097 0.16039740 0.21321810
+ 0.19276971 0.16096706 0.12874391 0.19276971
+ 0.57569957 0.21498657 0.19376047 0.57569957
+ 0.46171719 0.20259652 0.41805107 0.46171719
+ 0.20413811 0.16014608 0.12892217 0.20413811
+ 0.42113627 0.12913851 0.17293708 0.42113627
+ 0.46171719 0.20259652 0.41805107 0.46171719
+ 0.66142106 0.55530472 0.48566432 0.66142106
+ 0.55824609 0.21775775 0.20867936 0.55824609
+ 0.48816496 0.21046425 0.41968538 0.48816496
+ 0.66142106 0.55530472 0.48566432 0.66142106
+ END_DATAGRID_3D_density
+ END_BLOCK_DATAGRID_3D
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.avg.s001.SpinDensity_u+d-err.xsf b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.avg.s001.SpinDensity_u+d-err.xsf
new file mode 100644
index 0000000000..3e666b2d4b
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.avg.s001.SpinDensity_u+d-err.xsf
@@ -0,0 +1,35 @@
+ CRYSTAL
+ PRIMVEC
+ 1.78500000 1.78500000 -0.00000000
+ 0.00000000 1.78500000 1.78500000
+ 1.78500000 0.00000000 1.78500000
+ PRIMCOORD
+ 2 1
+ 6 0.00000000 0.00000000 0.00000000
+ 6 0.89250000 0.89250000 0.89250000
+ BEGIN_BLOCK_DATAGRID_3D
+ density
+ BEGIN_DATAGRID_3D_density
+ 4 4 4
+ 0.59500000 0.59500000 0.59500000
+ 1.78500000 1.78500000 -0.00000000
+ 0.00000000 1.78500000 1.78500000
+ 1.78500000 0.00000000 1.78500000
+ 0.66008037 0.55432635 0.48465853 0.66008037
+ 0.55725520 0.21687468 0.20805290 0.55725520
+ 0.48733913 0.20975234 0.41867616 0.48733913
+ 0.66008037 0.55432635 0.48465853 0.66008037
+ 0.57460335 0.21451562 0.19320840 0.57460335
+ 0.21261679 0.06502876 0.15970207 0.21261679
+ 0.19219397 0.16044129 0.12804434 0.19219397
+ 0.57460335 0.21451562 0.19320840 0.57460335
+ 0.46088436 0.20203001 0.41709699 0.46088436
+ 0.20346865 0.15954037 0.12849133 0.20346865
+ 0.42016137 0.12849452 0.17239748 0.42016137
+ 0.46088436 0.20203001 0.41709699 0.46088436
+ 0.66008037 0.55432635 0.48465853 0.66008037
+ 0.55725520 0.21687468 0.20805290 0.55725520
+ 0.48733913 0.20975234 0.41867616 0.48733913
+ 0.66008037 0.55432635 0.48465853 0.66008037
+ END_DATAGRID_3D_density
+ END_BLOCK_DATAGRID_3D
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.avg.s001.SpinDensity_u+d.xsf b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.avg.s001.SpinDensity_u+d.xsf
new file mode 100644
index 0000000000..f6af09c0c9
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.avg.s001.SpinDensity_u+d.xsf
@@ -0,0 +1,35 @@
+ CRYSTAL
+ PRIMVEC
+ 1.78500000 1.78500000 -0.00000000
+ 0.00000000 1.78500000 1.78500000
+ 1.78500000 0.00000000 1.78500000
+ PRIMCOORD
+ 2 1
+ 6 0.00000000 0.00000000 0.00000000
+ 6 0.89250000 0.89250000 0.89250000
+ BEGIN_BLOCK_DATAGRID_3D
+ density
+ BEGIN_DATAGRID_3D_density
+ 4 4 4
+ 0.59500000 0.59500000 0.59500000
+ 1.78500000 1.78500000 -0.00000000
+ 0.00000000 1.78500000 1.78500000
+ 1.78500000 0.00000000 1.78500000
+ 0.66075072 0.55481553 0.48516143 0.66075072
+ 0.55775064 0.21731621 0.20836613 0.55775064
+ 0.48775204 0.21010829 0.41918077 0.48775204
+ 0.66075072 0.55481553 0.48516143 0.66075072
+ 0.57515146 0.21475110 0.19348444 0.57515146
+ 0.21291745 0.06518987 0.16004973 0.21291745
+ 0.19248184 0.16070417 0.12839412 0.19248184
+ 0.57515146 0.21475110 0.19348444 0.57515146
+ 0.46130078 0.20231327 0.41757403 0.46130078
+ 0.20380338 0.15984323 0.12870675 0.20380338
+ 0.42064882 0.12881652 0.17266728 0.42064882
+ 0.46130078 0.20231327 0.41757403 0.46130078
+ 0.66075072 0.55481553 0.48516143 0.66075072
+ 0.55775064 0.21731621 0.20836613 0.55775064
+ 0.48775204 0.21010829 0.41918077 0.48775204
+ 0.66075072 0.55481553 0.48516143 0.66075072
+ END_DATAGRID_3D_density
+ END_BLOCK_DATAGRID_3D
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g000.s000.scalar.dat b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g000.s000.scalar.dat
new file mode 100644
index 0000000000..4c0b018d0b
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g000.s000.scalar.dat
@@ -0,0 +1,11 @@
+# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP MPC KEcorr BlockWeight BlockCPU AcceptRatio
+ 0 -1.0462650413e+01 1.0983757741e+02 -2.1741133099e+01 1.1278482686e+01 -2.6889478691e+00 -1.2775667455e+01 -6.8962030390e+00 6.1968526458e-01 -2.4068347438e+00 8.7789943302e-02 2.0800000000e+02 3.9938268625e-02 7.7443910256e-01
+ 1 -1.0462976409e+01 1.0978033377e+02 -2.1506021252e+01 1.1043044843e+01 -2.6846790536e+00 -1.2775667455e+01 -6.5727805729e+00 5.2710582982e-01 -2.4362345022e+00 8.7789943302e-02 2.0800000000e+02 3.8091096750e-02 7.6201923077e-01
+ 2 -1.0486184713e+01 1.1030097376e+02 -2.1985951747e+01 1.1499767034e+01 -2.7519598098e+00 -1.2775667455e+01 -6.9131651543e+00 4.5484067236e-01 -2.5089430348e+00 8.7789943302e-02 2.0800000000e+02 4.1313481500e-02 7.6602564103e-01
+ 3 -1.0477634941e+01 1.1004756564e+02 -2.1891961126e+01 1.1414326185e+01 -2.7039733216e+00 -1.2775667455e+01 -6.9813295596e+00 5.6900921048e-01 -2.4455198035e+00 8.7789943302e-02 2.0800000000e+02 4.1001170250e-02 7.6762820513e-01
+ 4 -1.0499295336e+01 1.1057944015e+02 -2.1938415673e+01 1.1439120337e+01 -2.4523094813e+00 -1.2775667455e+01 -7.3374996956e+00 6.2706095892e-01 -2.1897523933e+00 8.7789943302e-02 2.0800000000e+02 5.5136644000e-02 7.5580929487e-01
+ 5 -1.0498706669e+01 1.1057599319e+02 -2.1527671458e+01 1.1028964789e+01 -2.8296958220e+00 -1.2775667455e+01 -6.4945622522e+00 5.7225407151e-01 -2.5653672470e+00 8.7789943302e-02 2.0800000000e+02 4.5821088125e-02 7.6943108974e-01
+ 6 -1.0442390658e+01 1.0932934427e+02 -2.1780525294e+01 1.1338134636e+01 -2.4521619749e+00 -1.2775667455e+01 -7.1485739846e+00 5.9587812038e-01 -2.1918303064e+00 8.7789943302e-02 2.0800000000e+02 2.8284059625e-02 7.7063301282e-01
+ 7 -1.0459274232e+01 1.0972561349e+02 -2.0948444163e+01 1.0489169932e+01 -2.8480796225e+00 -1.2775667455e+01 -5.6003959128e+00 2.7569882692e-01 -2.5891210474e+00 8.7789943302e-02 2.0800000000e+02 4.3699962250e-02 7.7363782051e-01
+ 8 -1.0461913485e+01 1.0980298765e+02 -2.1375926234e+01 1.0914012749e+01 -2.7194025382e+00 -1.2775667455e+01 -6.3733960736e+00 4.9253983284e-01 -2.4526373181e+00 8.7789943302e-02 2.0800000000e+02 3.0477210250e-02 7.5620993590e-01
+ 9 -1.0467144677e+01 1.0985478250e+02 -2.1310788850e+01 1.0843644173e+01 -2.7101128316e+00 -1.2775667455e+01 -6.2094055372e+00 3.8439697391e-01 -2.4429545391e+00 8.7789943302e-02 2.0800000000e+02 4.5357405500e-02 7.7263621795e-01
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g000.s001.scalar.dat b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g000.s001.scalar.dat
new file mode 100644
index 0000000000..62ca5ceec6
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g000.s001.scalar.dat
@@ -0,0 +1,201 @@
+# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP MPC KEcorr BlockWeight BlockCPU AcceptRatio
+ 0 -1.0486863494e+01 1.1031391581e+02 -2.1692834801e+01 1.1205971307e+01 -2.6722716867e+00 -1.2775667455e+01 -6.7272479604e+00 4.8235230075e-01 -2.4122831407e+00 8.7789943302e-02 8.1870000000e+03 2.9003189460e+00 9.9798510197e-01
+ 1 -1.0489354823e+01 1.1039797425e+02 -2.1658622740e+01 1.1169267917e+01 -2.6842983204e+00 -1.2775667455e+01 -6.7291608345e+00 5.3050386970e-01 -2.4231696579e+00 8.7789943302e-02 8.1900000000e+03 3.1617466290e+00 9.9778639472e-01
+ 2 -1.0493260021e+01 1.1047625510e+02 -2.1654096158e+01 1.1160836137e+01 -2.6801431843e+00 -1.2775667455e+01 -6.7503385291e+00 5.5205301077e-01 -2.4218091662e+00 8.7789943302e-02 8.1900000000e+03 2.8763621880e+00 9.9807668824e-01
+ 3 -1.0486552592e+01 1.1029947843e+02 -2.1649906123e+01 1.1163353530e+01 -2.6856784037e+00 -1.2775667455e+01 -6.6967264091e+00 5.0816614479e-01 -2.4323912375e+00 8.7789943302e-02 8.1960000000e+03 2.9858407200e+00 9.9797132398e-01
+ 4 -1.0479805805e+01 1.1015430446e+02 -2.1678535803e+01 1.1198729998e+01 -2.7048708635e+00 -1.2775667455e+01 -6.7466186127e+00 5.4862112829e-01 -2.4510053215e+00 8.7789943302e-02 8.1860000000e+03 2.8941647610e+00 9.9810814110e-01
+ 5 -1.0493254452e+01 1.1048838286e+02 -2.1662744813e+01 1.1169490360e+01 -2.7133319067e+00 -1.2775667455e+01 -6.7330828094e+00 5.5933735856e-01 -2.4604107592e+00 8.7789943302e-02 8.1940000000e+03 3.7040127380e+00 9.9800085460e-01
+ 6 -1.0493093356e+01 1.1042176310e+02 -2.1701322797e+01 1.1208229441e+01 -2.7212773688e+00 -1.2775667455e+01 -6.7898478177e+00 5.8546984464e-01 -2.4689229934e+00 8.7789943302e-02 8.1950000000e+03 3.5401600470e+00 9.9839802270e-01
+ 7 -1.0500649975e+01 1.1063959146e+02 -2.1738058434e+01 1.1237408459e+01 -2.7309171951e+00 -1.2775667455e+01 -6.8011695204e+00 5.6969573637e-01 -2.4799100645e+00 8.7789943302e-02 8.1970000000e+03 3.4447981680e+00 9.9791107587e-01
+ 8 -1.0497763741e+01 1.1052989627e+02 -2.1778484826e+01 1.1280721085e+01 -2.7056741472e+00 -1.2775667455e+01 -6.8513359500e+00 5.5419272609e-01 -2.4547989591e+00 8.7789943302e-02 8.1940000000e+03 3.1192052060e+00 9.9783351642e-01
+ 9 -1.0500412753e+01 1.1058975275e+02 -2.1764223401e+01 1.1263810648e+01 -2.6970489551e+00 -1.2775667455e+01 -6.8593767789e+00 5.6786978809e-01 -2.4457222670e+00 8.7789943302e-02 8.1900000000e+03 3.0014196870e+00 9.9795507264e-01
+ 10 -1.0484466700e+01 1.1027943993e+02 -2.1755196676e+01 1.1270729976e+01 -2.6988391896e+00 -1.2775667455e+01 -6.8407133176e+00 5.6002328631e-01 -2.4468923657e+00 8.7789943302e-02 8.1880000000e+03 3.0825172060e+00 9.9787825131e-01
+ 11 -1.0479470160e+01 1.1015922950e+02 -2.1831313071e+01 1.1351842911e+01 -2.7269812402e+00 -1.2775667455e+01 -6.8942468936e+00 5.6558251799e-01 -2.4739813679e+00 8.7789943302e-02 8.1960000000e+03 3.0615088290e+00 9.9751221001e-01
+ 12 -1.0483342069e+01 1.1021929629e+02 -2.1834105341e+01 1.1350763271e+01 -2.7272036164e+00 -1.2775667455e+01 -6.8947191873e+00 5.6348491794e-01 -2.4747031784e+00 8.7789943302e-02 8.2040000000e+03 3.4463745880e+00 9.9798927614e-01
+ 13 -1.0492403681e+01 1.1042770762e+02 -2.1816898574e+01 1.1324494892e+01 -2.7457734558e+00 -1.2775667455e+01 -6.8758421079e+00 5.8038444507e-01 -2.4951841716e+00 8.7789943302e-02 8.1960000000e+03 3.4677921450e+00 9.9807809640e-01
+ 14 -1.0490670959e+01 1.1041368922e+02 -2.1819282384e+01 1.1328611424e+01 -2.7382925506e+00 -1.2775667455e+01 -6.9034902746e+00 5.9816789625e-01 -2.4875962300e+00 8.7789943302e-02 8.1910000000e+03 3.6995951180e+00 9.9804735172e-01
+ 15 -1.0500648151e+01 1.1061466280e+02 -2.1765013073e+01 1.1264364922e+01 -2.7437635764e+00 -1.2775667455e+01 -6.8386744932e+00 5.9309245191e-01 -2.4952149282e+00 8.7789943302e-02 8.1880000000e+03 3.5544291480e+00 9.9800012213e-01
+ 16 -1.0490323268e+01 1.1037721757e+02 -2.1723790296e+01 1.1233467027e+01 -2.7336446521e+00 -1.2775667455e+01 -6.8142275105e+00 5.9974932204e-01 -2.4846478547e+00 8.7789943302e-02 8.1970000000e+03 3.1034345100e+00 9.9794106881e-01
+ 17 -1.0487594029e+01 1.1033955523e+02 -2.1636968348e+01 1.1149374319e+01 -2.7159844573e+00 -1.2775667455e+01 -6.7715943736e+00 6.2627793802e-01 -2.4653998419e+00 8.7789943302e-02 8.1910000000e+03 3.3077023150e+00 9.9800036635e-01
+ 18 -1.0495734396e+01 1.1051429595e+02 -2.1672647495e+01 1.1176913099e+01 -2.7154350309e+00 -1.2775667455e+01 -6.7836233482e+00 6.0207833870e-01 -2.4652981208e+00 8.7789943302e-02 8.1900000000e+03 3.3095679010e+00 9.9797082876e-01
+ 19 -1.0495199384e+01 1.1046839359e+02 -2.1743648848e+01 1.1248449464e+01 -2.7310119383e+00 -1.2775667455e+01 -6.7990047558e+00 5.6203530069e-01 -2.4798380118e+00 8.7789943302e-02 8.1890000000e+03 3.2328974840e+00 9.9822911578e-01
+ 20 -1.0496286293e+01 1.1050713649e+02 -2.1688788095e+01 1.1192501802e+01 -2.7634099476e+00 -1.2775667455e+01 -6.7635265903e+00 6.1381589783e-01 -2.5124668625e+00 8.7789943302e-02 8.1830000000e+03 3.4082482180e+00 9.9775586224e-01
+ 21 -1.0507599117e+01 1.1075804260e+02 -2.1666218802e+01 1.1158619685e+01 -2.7350285993e+00 -1.2775667455e+01 -6.7901008278e+00 6.3457808005e-01 -2.4847776290e+00 8.7789943302e-02 8.1820000000e+03 3.4742396110e+00 9.9808961976e-01
+ 22 -1.0513999768e+01 1.1092621271e+02 -2.1692895224e+01 1.1178895456e+01 -2.7342971653e+00 -1.2775667455e+01 -6.8356137527e+00 6.5268314891e-01 -2.4842498863e+00 8.7789943302e-02 8.1990000000e+03 3.3465653750e+00 9.9804806637e-01
+ 23 -1.0513616482e+01 1.1088428362e+02 -2.1716891831e+01 1.1203275348e+01 -2.7073759066e+00 -1.2775667455e+01 -6.8864482237e+00 6.5259975432e-01 -2.4578692564e+00 8.7789943302e-02 8.2050000000e+03 3.2790594800e+00 9.9785060976e-01
+ 24 -1.0498621561e+01 1.1054075955e+02 -2.1718804645e+01 1.1220183085e+01 -2.6987097955e+00 -1.2775667455e+01 -6.8847298335e+00 6.4030243875e-01 -2.4485669985e+00 8.7789943302e-02 8.2140000000e+03 3.3028472500e+00 9.9780888618e-01
+ 25 -1.0496597900e+01 1.1049912840e+02 -2.1695399221e+01 1.1198801322e+01 -2.6932876971e+00 -1.2775667455e+01 -6.8821825963e+00 6.5573852688e-01 -2.4456106236e+00 8.7789943302e-02 8.1820000000e+03 3.4774204390e+00 9.9789300110e-01
+ 26 -1.0517781063e+01 1.1098137111e+02 -2.1706779122e+01 1.1188998058e+01 -2.6998830121e+00 -1.2775667455e+01 -6.8851637504e+00 6.5393509590e-01 -2.4526505527e+00 8.7789943302e-02 8.1870000000e+03 3.5552499750e+00 9.9758763894e-01
+ 27 -1.0505785020e+01 1.1069781246e+02 -2.1680117108e+01 1.1174332088e+01 -2.7057533366e+00 -1.2775667455e+01 -6.8577342104e+00 6.5903789369e-01 -2.4572736619e+00 8.7789943302e-02 8.2110000000e+03 3.3878115910e+00 9.9782145034e-01
+ 28 -1.0520220125e+01 1.1101382716e+02 -2.1711089605e+01 1.1190869480e+01 -2.7198630391e+00 -1.2775667455e+01 -6.8964807936e+00 6.8092168240e-01 -2.4708755997e+00 8.7789943302e-02 8.2390000000e+03 4.1427110530e+00 9.9767674927e-01
+ 29 -1.0510211803e+01 1.1078788137e+02 -2.1805384411e+01 1.1295172608e+01 -2.7103176580e+00 -1.2775667455e+01 -6.9769738692e+00 6.5757457154e-01 -2.4613205527e+00 8.7789943302e-02 8.2280000000e+03 3.7778045230e+00 9.9778384942e-01
+ 30 -1.0513323627e+01 1.1086235806e+02 -2.1754139153e+01 1.1240815526e+01 -2.6858632496e+00 -1.2775667455e+01 -6.9652386910e+00 6.7263024256e-01 -2.4353261453e+00 8.7789943302e-02 8.2220000000e+03 3.8939782990e+00 9.9797700170e-01
+ 31 -1.0524933689e+01 1.1109479620e+02 -2.1777033571e+01 1.1252099882e+01 -2.6726166359e+00 -1.2775667455e+01 -7.0358250018e+00 7.0707552175e-01 -2.4240024677e+00 8.7789943302e-02 8.2460000000e+03 3.9000479920e+00 9.9761774703e-01
+ 32 -1.0522614052e+01 1.1105786160e+02 -2.1762694217e+01 1.1240080165e+01 -2.6770921834e+00 -1.2775667455e+01 -6.9932181093e+00 6.8328353105e-01 -2.4264944646e+00 8.7789943302e-02 8.2570000000e+03 4.2023762020e+00 9.9742736077e-01
+ 33 -1.0515730111e+01 1.1090212591e+02 -2.1765091144e+01 1.1249361033e+01 -2.6643799015e+00 -1.2775667455e+01 -7.0019299890e+00 6.7688620143e-01 -2.4124037129e+00 8.7789943302e-02 8.2600000000e+03 3.9524095490e+00 9.9804758445e-01
+ 34 -1.0524572159e+01 1.1111406162e+02 -2.1824909320e+01 1.1300337161e+01 -2.6771903337e+00 -1.2775667455e+01 -7.0020888284e+00 6.3003729710e-01 -2.4259500383e+00 8.7789943302e-02 8.2420000000e+03 3.6141585280e+00 9.9775676003e-01
+ 35 -1.0523618550e+01 1.1106468042e+02 -2.1887154650e+01 1.1363536100e+01 -2.6852591248e+00 -1.2775667455e+01 -7.0665762010e+00 6.4034813038e-01 -2.4382459295e+00 8.7789943302e-02 8.2290000000e+03 4.2691048260e+00 9.9793438639e-01
+ 36 -1.0530179282e+01 1.1121878696e+02 -2.1820590907e+01 1.1290411625e+01 -2.6894780895e+00 -1.2775667455e+01 -7.0047733044e+00 6.4932794240e-01 -2.4433027651e+00 8.7789943302e-02 8.2320000000e+03 4.2029806520e+00 9.9802647559e-01
+ 37 -1.0524829048e+01 1.1109232126e+02 -2.1788850214e+01 1.1264021166e+01 -2.6798593449e+00 -1.2775667455e+01 -6.9803668535e+00 6.4704343919e-01 -2.4327880415e+00 8.7789943302e-02 8.2280000000e+03 4.2376876230e+00 9.9787337465e-01
+ 38 -1.0533400531e+01 1.1127310560e+02 -2.1852906652e+01 1.1319506121e+01 -2.6886266640e+00 -1.2775667455e+01 -7.0148450249e+00 6.2623249220e-01 -2.4415139635e+00 8.7789943302e-02 8.2230000000e+03 3.7800409580e+00 9.9771953296e-01
+ 39 -1.0542523324e+01 1.1151279534e+02 -2.1873461767e+01 1.1330938444e+01 -2.6756971024e+00 -1.2775667455e+01 -7.1081237386e+00 6.8602652854e-01 -2.4269164824e+00 8.7789943302e-02 8.2360000000e+03 3.9899526410e+00 9.9817762119e-01
+ 40 -1.0533691746e+01 1.1129842479e+02 -2.1873200996e+01 1.1339509250e+01 -2.6788097672e+00 -1.2775667455e+01 -7.0883685968e+00 6.6964482300e-01 -2.4298159608e+00 8.7789943302e-02 8.2640000000e+03 3.8631316840e+00 9.9781950333e-01
+ 41 -1.0533564357e+01 1.1131437645e+02 -2.1845706294e+01 1.1312141937e+01 -2.6439259932e+00 -1.2775667455e+01 -7.1045275932e+00 6.7841474787e-01 -2.3952259763e+00 8.7789943302e-02 8.2800000000e+03 3.7495246240e+00 9.9740369521e-01
+ 42 -1.0531858900e+01 1.1126021572e+02 -2.1953238388e+01 1.1421379488e+01 -2.6982803574e+00 -1.2775667455e+01 -7.1006486545e+00 6.2135807885e-01 -2.4526877862e+00 8.7789943302e-02 8.2620000000e+03 3.5608881390e+00 9.9779189353e-01
+ 43 -1.0537400994e+01 1.1140629963e+02 -2.1955128597e+01 1.1417727603e+01 -2.7122719531e+00 -1.2775667455e+01 -7.1244541349e+00 6.5726494624e-01 -2.4688756375e+00 8.7789943302e-02 8.2610000000e+03 3.7622039600e+00 9.9756385425e-01
+ 44 -1.0532444097e+01 1.1124973198e+02 -2.1902809405e+01 1.1370365308e+01 -2.7119062322e+00 -1.2775667455e+01 -7.0574097406e+00 6.4217402291e-01 -2.4674329840e+00 8.7789943302e-02 8.2660000000e+03 3.9255880730e+00 9.9786777159e-01
+ 45 -1.0535273626e+01 1.1128905182e+02 -2.1897749654e+01 1.1362476028e+01 -2.7121172157e+00 -1.2775667455e+01 -7.0830827080e+00 6.7311772459e-01 -2.4663471999e+00 8.7789943302e-02 8.2660000000e+03 3.5582490950e+00 9.9820045971e-01
+ 46 -1.0550202097e+01 1.1164181133e+02 -2.1959415987e+01 1.1409213889e+01 -2.6910371378e+00 -1.2775667455e+01 -7.1463023292e+00 6.5359093526e-01 -2.4412189862e+00 8.7789943302e-02 8.2710000000e+03 3.7805881150e+00 9.9820067739e-01
+ 47 -1.0555199787e+01 1.1177070445e+02 -2.1965961352e+01 1.1410761565e+01 -2.6818768769e+00 -1.2775667455e+01 -7.1690947713e+00 6.6067775126e-01 -2.4336832638e+00 8.7789943302e-02 8.2760000000e+03 3.7140351700e+00 9.9805183037e-01
+ 48 -1.0549371172e+01 1.1164320730e+02 -2.1945374680e+01 1.1396003507e+01 -2.6846810552e+00 -1.2775667455e+01 -7.1449680097e+00 6.5994184009e-01 -2.4364135941e+00 8.7789943302e-02 8.2970000000e+03 3.7630426360e+00 9.9772316043e-01
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+ 175 -1.0505512192e+01 1.1071341476e+02 -2.1845681256e+01 1.1340169064e+01 -2.7024136997e+00 -1.2775667455e+01 -6.9764313839e+00 6.0883128244e-01 -2.4535985532e+00 8.7789943302e-02 8.2730000000e+03 4.4436781660e+00 9.9823284195e-01
+ 176 -1.0506209768e+01 1.1076674247e+02 -2.1830693887e+01 1.1324484119e+01 -2.7014025069e+00 -1.2775667455e+01 -6.9486657924e+00 5.9504186725e-01 -2.4524384256e+00 8.7789943302e-02 8.2570000000e+03 4.5177736310e+00 9.9810835351e-01
+ 177 -1.0520202196e+01 1.1103566529e+02 -2.1827424241e+01 1.1307222046e+01 -2.7193809377e+00 -1.2775667455e+01 -6.9016462111e+00 5.6927036267e-01 -2.4718085551e+00 8.7789943302e-02 8.2500000000e+03 4.3699405380e+00 9.9798509272e-01
+ 178 -1.0527695334e+01 1.1117358515e+02 -2.1930587545e+01 1.1402892211e+01 -2.7171950230e+00 -1.2775667455e+01 -7.0455427949e+00 6.0781772776e-01 -2.4709150947e+00 8.7789943302e-02 8.2510000000e+03 5.3637484270e+00 9.9818181818e-01
+ 179 -1.0530748404e+01 1.1124479345e+02 -2.1995665393e+01 1.1464916988e+01 -2.7127449874e+00 -1.2775667455e+01 -7.1150517462e+00 6.0779879574e-01 -2.4671676244e+00 8.7789943302e-02 8.2610000000e+03 6.0381535670e+00 9.9797166384e-01
+ 180 -1.0518063867e+01 1.1094480878e+02 -2.1916598731e+01 1.1398534863e+01 -2.7204563190e+00 -1.2775667455e+01 -7.0462941370e+00 6.2581918018e-01 -2.4751770182e+00 8.7789943302e-02 8.2660000000e+03 3.6666495580e+00 9.9795850472e-01
+ 181 -1.0520381115e+01 1.1097888155e+02 -2.1806847040e+01 1.1286465925e+01 -2.7028040584e+00 -1.2775667455e+01 -6.9673524079e+00 6.3897688142e-01 -2.4605490913e+00 8.7789943302e-02 8.2550000000e+03 3.8024494570e+00 9.9765379026e-01
+ 182 -1.0526048137e+01 1.1109802435e+02 -2.1798161039e+01 1.1272112903e+01 -2.7292293618e+00 -1.2775667455e+01 -6.9403557817e+00 6.4709155907e-01 -2.4877684858e+00 8.7789943302e-02 8.2490000000e+03 3.8260570210e+00 9.9818181818e-01
+ 183 -1.0537560102e+01 1.1136892027e+02 -2.1857197524e+01 1.1319637422e+01 -2.7062268777e+00 -1.2775667455e+01 -7.0033334795e+00 6.2803028809e-01 -2.4662856305e+00 8.7789943302e-02 8.2180000000e+03 3.4444288020e+00 9.9808557190e-01
+ 184 -1.0545505512e+01 1.1156133906e+02 -2.1870595902e+01 1.1325090390e+01 -2.7380254292e+00 -1.2775667455e+01 -7.0020675104e+00 6.4516449267e-01 -2.4980594795e+00 8.7789943302e-02 8.1980000000e+03 3.5336550490e+00 9.9806449646e-01
+ 185 -1.0524154579e+01 1.1108077659e+02 -2.1875569020e+01 1.1351414442e+01 -2.7228233987e+00 -1.2775667455e+01 -6.9846673961e+00 6.0758922956e-01 -2.4814584533e+00 8.7789943302e-02 8.2110000000e+03 3.5133547070e+00 9.9797429024e-01
+ 186 -1.0527781415e+01 1.1114510920e+02 -2.1860576131e+01 1.1332794716e+01 -2.7381597558e+00 -1.2775667455e+01 -6.9335560976e+00 5.8680717687e-01 -2.4970767741e+00 8.7789943302e-02 8.2090000000e+03 3.8261333540e+00 9.9812728380e-01
+ 187 -1.0527348415e+01 1.1113918057e+02 -2.1804795521e+01 1.1277447107e+01 -2.7142908393e+00 -1.2775667455e+01 -6.9027274276e+00 5.8789020057e-01 -2.4727546730e+00 8.7789943302e-02 8.2070000000e+03 3.7749296050e+00 9.9762426901e-01
+ 188 -1.0535122399e+01 1.1128736157e+02 -2.1749316171e+01 1.1214193771e+01 -2.7290317123e+00 -1.2775667455e+01 -6.8346649800e+00 5.9004797653e-01 -2.4871779889e+00 8.7789943302e-02 8.2030000000e+03 3.6574988560e+00 9.9804973184e-01
+ 189 -1.0526479592e+01 1.1112763616e+02 -2.1742479145e+01 1.1215999553e+01 -2.7171392548e+00 -1.2775667455e+01 -6.8662882975e+00 6.1661586259e-01 -2.4764676714e+00 8.7789943302e-02 8.1860000000e+03 3.5856349030e+00 9.9792455134e-01
+ 190 -1.0539776947e+01 1.1141718431e+02 -2.1777315808e+01 1.1237538862e+01 -2.7132797512e+00 -1.2775667455e+01 -6.9246010016e+00 6.3623239935e-01 -2.4737922497e+00 8.7789943302e-02 8.1570000000e+03 3.5916274120e+00 9.9787149332e-01
+ 191 -1.0540291014e+01 1.1141540218e+02 -2.1732521867e+01 1.1192230853e+01 -2.7209609327e+00 -1.2775667455e+01 -6.8629084432e+00 6.2701496357e-01 -2.4817160209e+00 8.7789943302e-02 8.1680000000e+03 3.5962696350e+00 9.9788654741e-01
+ 192 -1.0531553244e+01 1.1122142575e+02 -2.1725307462e+01 1.1193754217e+01 -2.7117412719e+00 -1.2775667455e+01 -6.8466801934e+00 6.0878145865e-01 -2.4699726463e+00 8.7789943302e-02 8.1710000000e+03 3.6753831980e+00 9.9798091043e-01
+ 193 -1.0527794220e+01 1.1115471113e+02 -2.1728959836e+01 1.1201165616e+01 -2.7281122977e+00 -1.2775667455e+01 -6.8334155737e+00 6.0823549036e-01 -2.4864390144e+00 8.7789943302e-02 8.1570000000e+03 3.8382032150e+00 9.9802438128e-01
+ 194 -1.0529251636e+01 1.1120811716e+02 -2.1780310115e+01 1.1251058479e+01 -2.7209664484e+00 -1.2775667455e+01 -6.9111032739e+00 6.2742706247e-01 -2.4787916440e+00 8.7789943302e-02 8.1540000000e+03 2.7974714460e+00 9.9813021089e-01
+ 195 -1.0527240132e+01 1.1115249404e+02 -2.1779728905e+01 1.1252488773e+01 -2.7055789087e+00 -1.2775667455e+01 -6.9344154005e+00 6.3593285874e-01 -2.4647809423e+00 8.7789943302e-02 8.1500000000e+03 2.0311953210e+00 9.9814348840e-01
+ 196 -1.0515529776e+01 1.1091118604e+02 -2.1747305999e+01 1.1231776222e+01 -2.6939566198e+00 -1.2775667455e+01 -6.9100784694e+00 6.3239654558e-01 -2.4507461457e+00 8.7789943302e-02 8.1690000000e+03 1.0428954480e+00 9.9816266536e-01
+ 197 -1.0514948044e+01 1.1093064406e+02 -2.1771178773e+01 1.1256230729e+01 -2.6725173052e+00 -1.2775667455e+01 -6.9589042629e+00 6.3591024991e-01 -2.4254380103e+00 8.7789943302e-02 8.1800000000e+03 1.0341249750e+00 9.9784561790e-01
+ 198 -1.0516692970e+01 1.1104240063e+02 -2.1777051372e+01 1.1260358402e+01 -2.6878105985e+00 -1.2775667455e+01 -6.9824681081e+00 6.6889478983e-01 -2.4414998112e+00 8.7789943302e-02 8.1720000000e+03 1.0609842000e+00 9.9787461774e-01
+ 199 -1.0519686722e+01 1.1101883382e+02 -2.1796441749e+01 1.1276755027e+01 -2.6811694125e+00 -1.2775667455e+01 -7.0019153951e+00 6.6231051346e-01 -2.4350561661e+00 8.7789943302e-02 8.1780000000e+03 9.7962627700e-01 9.9758350667e-01
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g000.twistnum_0.in.g000.qmc b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g000.twistnum_0.in.g000.qmc
new file mode 100644
index 0000000000..12c0f01d79
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g000.twistnum_0.in.g000.qmc
@@ -0,0 +1,592 @@
+ Input file(s): dmc.g000.twistnum_0.in.xml dmc.g001.twistnum_1.in.xml dmc.g002.twistnum_2.in.xml dmc.g003.twistnum_3.in.xml
+
+=====================================================
+ QMCPACK 3.11.9
+
+ (c) Copyright 2003- QMCPACK developers
+
+ Please cite:
+ J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
+ https://doi.org/10.1088/1361-648X/aab9c3
+
+ Git branch: develop
+ Last git commit: 3f2d934734d48fba2af177e61e6b39d844e0bf1b
+ Last git commit date: Wed Dec 1 21:17:16 2021 -0600
+ Last git commit subject: Merge pull request #3635 from QMCPACK/fix_He_test
+=====================================================
+ Global options
+
+ Total number of MPI ranks = 4
+ Number of MPI groups = 4
+ MPI group ID = 0
+ Number of ranks in group = 1
+ MPI ranks per node = 4
+ OMP 1st level threads = 8
+ OMP nested threading disabled or only 1 thread on the 2nd level
+
+ Precision used in this calculation, see definitions in the manual:
+ Base precision = double
+ Full precision = double
+
+ CPU only build
+ Timer build option is enabled. Current timer level is coarse
+
+ Input XML = dmc.g000.twistnum_0.in.xml
+
+ Project = dmc
+ date = 2021-12-17 13:12:37 EST
+ host = WorkshopVBX
+
+ hamiltonian has MPC. Will read density if it is found.
+
+
+ Random Number
+ -------------
+ Offset for the random number seeds based on time: 789
+
+ Range of prime numbers to use as seeds over processors and threads = 6067-6323
+
+
+ Lattice
+ -------
+ Simulation cell radius = 1.947495 bohr
+ Wigner-Seitz cell radius = 2.385185 bohr
+
+ Lattice (bohr): 3.3731611500 3.3731611500 -0.0000000000
+ 0.0000000000 3.3731611500 3.3731611500
+ 3.3731611500 0.0000000000 3.3731611500
+
+ Boundary Conditions: p p p
+
+ Volume (bohr^3) = 76.7611133056
+
+ Reciprocal vectors without 2*pi.
+ g_1 = 0.1482289098 0.1482289098 -0.1482289098
+ g_2 = -0.1482289098 0.1482289098 0.1482289098
+ g_3 = 0.1482289098 -0.1482289098 0.1482289098
+
+ Metric tensor in real-space.
+ h_1 = 22.7564322877 11.3782161439 11.3782161439
+ h_2 = 11.3782161439 22.7564322877 11.3782161439
+ h_3 = 11.3782161439 11.3782161439 22.7564322877
+
+ Metric tensor in g-space.
+ h_1 = 2.6022368383 -0.8674122794 -0.8674122794
+ h_2 = -0.8674122794 2.6022368383 -0.8674122794
+ h_3 = -0.8674122794 -0.8674122794 2.6022368383
+
+ Particle Set
+ ------------
+ Name: e Offload :
+
+ Initializing the lattice by the global supercell
+ All the species have the same mass 1.0000000000
+ Long-range breakup parameters:
+ rc*kc = 15.0000000000; rc = 1.9474954980; kc = 7.7022000901; tol = 0.0003000000
+
+ Creating Structure Factor for periodic systems 7.7022000901
+ KContainer initialised with cutoff 7.7022000901
+ # of K-shell = 25
+ # of K points = 608
+
+ Particle set size: 8
+
+
+ Particle Set
+ ------------
+ Name: ion0 Offload :
+
+ Initializing the lattice by the global supercell
+ All the species have the same mass 21894.7135906000
+ Long-range breakup parameters:
+ rc*kc = 15.0000000000; rc = 1.9474954980; kc = 7.7022000901; tol = 0.0003000000
+
+ Creating Structure Factor for periodic systems 7.7022000901
+ KContainer initialised with cutoff 7.7022000901
+ # of K-shell = 25
+ # of K points = 608
+
+ Particle set size: 2
+
+
+ Many-body wavefunction
+ -------------------
+ Name: psi0 Tasking: no
+
+
+ Single particle orbitals (SPO) collection
+ -----------------------------------------
+ Name: bspline Type input: bspline
+
+ Created SPOSet builder named 'bspline' of type bspline
+
+ Single particle orbitals (SPO)
+ ------------------------------
+ Name: spo_ud Type: spline Builder class name: EinsplineSetBuilder
+
+ TileMatrix =
+ [ 1 0 0
+ 0 1 0
+ 0 0 1 ]
+ Reading 4 orbitals from HDF5 file.
+ HDF5 orbital file version 2.1.0
+ Reading orbital file in ESHDF format.
+ ESHDF orbital file version 2.1.0
+ Lattice =
+ [ 3.373161 3.373161 0.000000
+ 0.000000 3.373161 3.373161
+ 3.373161 0.000000 3.373161 ]
+ SuperLattice =
+ [ 3.373161 3.373161 0.000000
+ 0.000000 3.373161 3.373161
+ 3.373161 0.000000 3.373161 ]
+bands=4, elecs=8, spins=1, twists=4, muffin tins=0, core states=0
+atomic orbital=0
+Atom type(0) = 6
+Atom type(1) = 6
+ Read 29363 density G-vectors.
+ EinsplineSetBuilder found density in the HDF5 file.
+ Read 0 VHXC G-vectors.
+TIMER EinsplineSetBuilder::ReadOrbitalInfo 0.0295754400
+TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.0000006280
+Found 4 distinct supercell twists.
+number of things
+4
+4
+Super twist #0: [ 0.00000 0.00000 0.00000 ]
+Super twist #1: [ 0.50000 0.00000 0.00000 ]
+Super twist #2: [ 0.00000 0.50000 0.00000 ]
+Super twist #3: [ 0.50000 0.50000 0.00000 ]
+ Using supercell twist 0: [ 0.00000 0.00000 0.00000]
+4 complex-valued orbitals supplied by h5 can be expanded up to 4 SPOs.
+Sorting the bands now:
+We will read 4 distinct complex-valued orbitals from h5.
+There are 0 core states and 4 valence states.
+ Using complex valued spline SPOs with complex single precision storage (C2C).
+ Running on CPU.
+BandInfoGroup::selectBands bigspace has 4 distinct orbitals
+BandInfoGroup::selectBands using distinct orbitals [0,4)
+ Number of distinct bands 4
+ First Band index 0
+ First SPO index 0
+ Size of SPOs 4
+ ClassName = SplineC2C
+ Using complex einspline table
+NumDistinctOrbitals 4 numOrbs = 4
+B-spline mesh factor is 1.0000000000
+B-spline mesh size is (44, 44, 40)
+Maxmimum number of Gvecs 3992
+ Using meshsize= 44 44 40
+ vs input meshsize= 44 44 40
+MEMORY 2 MB allocated for the coefficients in 3D spline orbital representation
+Start transforming plane waves to 3D B-Splines.
+ Time to gather the table = 0.0000034780
+ Time to bcast the table = 0.0000002410
+ SplineSetReader initialize_spline_pio 0.4349950840 sec
+Time spent in creating B-spline SPOs 0.4423180190sec
+
+ Single Slater determinant
+ -------------------------
+
+ Determinant
+ -----------
+ Name: updet Spin group: 0 SPO name: spo_ud
+
+ Setting delay_rank to default value 1
+ Using rank-1 Sherman-Morrison Fahy update (SM1)
+ Running on CPU.
+
+
+ Determinant
+ -----------
+ Name: downdet Spin group: 1 SPO name: spo_ud
+
+ Setting delay_rank to default value 1
+ Using rank-1 Sherman-Morrison Fahy update (SM1)
+ Running on CPU.
+
+ Added a fermionic WaveFunctionComponent SlaterDet
+
+ Jastrow
+ -------
+ Name: J2 Type: Two-Body Function: bspline
+
+ Radial function for species: u - u
+ Number of parameters: 8
+ Cusp: -0.2500000000
+ Cutoff radius: 2.3851851232
+
+ Name Value Type Recompute Use Index
+ ---- ---------------------------- ---- --------- --- -----
+ uu_0 (2.576630e-01,0.000000e+00) 1 1 ON 0
+ uu_1 (1.796686e-01,0.000000e+00) 1 1 ON 1
+ uu_2 (1.326654e-01,0.000000e+00) 1 1 ON 2
+ uu_3 (9.407181e-02,0.000000e+00) 1 1 ON 3
+ uu_4 (6.267013e-02,0.000000e+00) 1 1 ON 4
+ uu_5 (3.899100e-02,0.000000e+00) 1 1 ON 5
+ uu_6 (2.070236e-02,0.000000e+00) 1 1 ON 6
+ uu_7 (9.229776e-03,0.000000e+00) 1 1 ON 7
+
+ Radial function for species: u - d
+ Number of parameters: 8
+ Cusp: -0.5
+ Cutoff radius: 2.38519
+
+ Name Value Type Recompute Use Index
+ ---- ---------------------------- ---- --------- --- -----
+ ud_0 (4.385892e-01,0.000000e+00) 1 1 ON 0
+ ud_1 (3.212399e-01,0.000000e+00) 1 1 ON 1
+ ud_2 (2.275448e-01,0.000000e+00) 1 1 ON 2
+ ud_3 (1.558506e-01,0.000000e+00) 1 1 ON 3
+ ud_4 (1.009589e-01,0.000000e+00) 1 1 ON 4
+ ud_5 (6.108434e-02,0.000000e+00) 1 1 ON 5
+ ud_6 (3.154274e-02,0.000000e+00) 1 1 ON 6
+ ud_7 (1.389486e-02,0.000000e+00) 1 1 ON 7
+
+ QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
+
+ Hamiltonian and observables
+ ---------------------------
+ Name: h0
+
+
+ Creating CoulombHandler with the Esler Optimized Breakup.
+ KContainer initialised with cutoff 44.3528
+ # of K-shell = 759
+ # of K points = 113394
+
+ NUMBER OF OPT_BREAK KVECS = 37906580313
+ finding kc: 7.7022 , 7.7022
+ LRBreakp parameter Kc =7.7022
+ Continuum approximation in k = [44.3528,3080.88)
+
+ LR Breakup chi^2 = 1.13641e-15
+ PBCAA self-interaction term -6.2993
+ PBCAA total constant -6.9387
+ Maximum K shell 24
+ Number of k vectors 608
+ Fixed Coulomb potential for e
+ e-e Madelung Const. =-0.32981
+ Vtot =0
+ QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
+QMCHamiltonian::addOperatorType added type coulomb named ElecElec
+ Clone CoulombHandler.
+ PBCAA self-interaction term -25.197
+ PBCAA total constant -25.837
+Checking ion-ion Ewald energy against reference...
+ Check passed.
+ Maximum K shell 24
+ Number of k vectors 608
+ Fixed Coulomb potential for ion0
+ e-e Madelung Const. =-0.32981
+ Vtot =-12.776
+ QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
+QMCHamiltonian::addOperatorType added type coulomb named IonIon
+
+ ECPotential builder for pseudopotential
+
+ Adding pseudopotential for C
+ Linear grid ri=0 rf=10 npts = 10001
+ ECPComponentBuilder::buildSemiLocalAndLocal
+WARNING Nrule was not determined from qmcpack input or pseudopotential file. Setting sensible default.
+ Assuming Hartree unit
+ Number of angular momentum channels 2
+ Maximum angular momentum channel 1
+ Creating a Linear Grid Rmax=1.7
+ Using global grid with delta = 0.001
+ Making L=1 a local potential with a radial cutoff of 9.999
+ Quadrature Nrule: 4
+ Non-local pseudopotential parameters
+ Maximum angular mementum = 0
+ Number of non-local channels = 1
+ l(0)=0
+ Cutoff radius = 1.7
+ Spherical grids and weights:
+ 1 0 0 0.08333333333
+ -1 1.224646799e-16 0 0.08333333333
+ 0.4472135955 0.894427191 0 0.08333333333
+ -0.4472135955 0.7236067977 0.5257311121 0.08333333333
+ 0.4472135955 0.2763932023 0.8506508084 0.08333333333
+ -0.4472135955 -0.2763932023 0.8506508084 0.08333333333
+ 0.4472135955 -0.7236067977 0.5257311121 0.08333333333
+ -0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
+ 0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
+ -0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
+ 0.4472135955 0.2763932023 -0.8506508084 0.08333333333
+ -0.4472135955 0.7236067977 -0.5257311121 0.08333333333
+ Maximum cutoff radius 1.7
+ Clone CoulombHandler.
+ Constant of PBCAB 1.278730019
+ Rcut 1.947495498
+ Maximum K shell 24
+ Number of k vectors 608
+ CoulombPBCAB::add
+ Setting a linear grid=[0,1.947495498) number of grid =1948
+ Creating the short-range pseudopotential for species 0
+ QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
+
+ Using NonLocalECP potential
+ Maximum grid on a sphere for NonLocalECPotential: 12
+ QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian
+QMCHamiltonian::addOperatorType added type pseudo named PseudoPot
+
+ === Initializing MPC interaction ===
+ Using 609 G-vectors for MPC interaction.
+ Using real-space box of size [20,20,20] for MPC spline.
+ Linear extrap = 4.733389420197e-01
+ Quadratic extrap = 4.733389419372e-01
+ Worst MPC discrepancy:
+ Linear Extrap : -9.98876324296009e-05
+ Quadratic Extrap: -9.98878520817298e-05
+ Constant potential = 1.836620918964e+01
+ === MPC interaction initialized ===
+
+ QMCHamiltonian::addOperator MPC to auxH
+QMCHamiltonian::addOperatorType added type MPC named MPC
+ Adding SpinDensity
+ QMCHamiltonian::addOperator SpinDensity to auxH
+QMCHamiltonian::addOperatorType added type spindensity named SpinDensity
+ QMCHamiltonian::addOperator KEcorr to auxH
+QMCHamiltonian::addOperatorType added type chiesa named KEcorr
+
+ QMCHamiltonian::add2WalkerProperty added
+ 7 to P::PropertyList
+ 54 to P::Collectables
+ starting Index of the observables in P::PropertyList = 9
+ParticleSetPool::randomize 0 ParticleSets.
+ Initialization Execution time = 2.6217e+00 secs
+=========================================================
+ Summary of QMC systems
+=========================================================
+ParticleSetPool has:
+
+ ParticleSet 'e' contains 8 particles : u(4) d(4)
+
+ u 3.0859488841e+00 2.1433537919e+00 3.0982351560e+00
+ u 4.7427265578e+00 5.7846898555e+00 4.2867640107e+00
+ u 4.6853198194e+00 1.8989271975e+00 3.2265336756e+00
+ u 4.8588924351e+00 2.6286075314e+00 3.4710500275e+00
+ d 4.6909357255e+00 4.1536048051e+00 3.3683448620e+00
+ d 2.7552650274e+00 3.0586741687e+00 4.0630772454e+00
+ d 2.4882028869e+00 3.9278189877e+00 3.0519010396e+00
+ d 5.7130989364e+00 4.7046884901e+00 5.1391880478e+00
+
+ Distance table for similar particles (A-A):
+ source/target: e
+ Using structure-of-arrays (SoA) data layout
+ Distance computations use general periodic cell in 3D with corner image checks.
+
+ Distance table for dissimilar particles (A-B):
+ source: ion0 target: e
+ Using structure-of-arrays (SoA) data layout
+ Distance computations use general periodic cell in 3D with corner image checks.
+
+
+ ParticleSet 'ion0' contains 2 particles : C(2)
+
+ C 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
+ C 1.6865805800e+00 1.6865805800e+00 1.6865805700e+00
+
+ Distance table for similar particles (A-A):
+ source/target: ion0
+ Using structure-of-arrays (SoA) data layout
+ Distance computations use general periodic cell in 3D with corner image checks.
+
+
+ Hamiltonian h0
+ Kinetic Kinetic energy
+ ElecElec CoulombPBCAA potential: e_e
+ IonIon CoulombPBCAA potential: ion0_ion0
+ LocalECP CoulombPBCAB potential source: ion0
+ NonLocalECP NonLocalECPotential: ion0
+
+
+=========================================================
+ Start VMC
+ File Root dmc.g000.s000 append = no
+=========================================================
+Resetting walkers
+ Adding 8 walkers to 0 existing sets
+ Total number of walkers: 8.0000000000e+00
+ Total weight: 8.0000000000e+00
+ Resetting Properties of the walkers 1 x 16
+
+
+ qmc_counter=0 my_counter=0
+ time step = 3.0000000000e-01
+ blocks = 10
+ steps = 26
+ substeps = 3
+ current = 0
+ target samples = 2.0480000000e+03
+ walkers/mpi = 8
+
+ stepsbetweensamples = 1
+10
+0
+100
+100
+0
+2.5600000000e+02
+360000
+360000
+0
+1
+0
+1
+2.0480000000e+03
+2.5600000000e+02
+1.0000000000e+00
+26
+1
+0
+0
+3
+3
+3.0000000000e-01
+3.0000000000e-01
+3.0000000000e-01
+yes
+yes
+8
+8
+8
+ DumpConfig==false Nothing (configurations, state) will be saved.
+ Walker Samples are dumped every 1 steps.
+
+ Set drift_modifier UNR parameter a = 1.0000000000e+00
+ Adding a default LocalEnergyEstimator for the MainEstimator
+ Using CollectablesEstimator for collectables, e.g. sk, gofr, density
+ CloneManager::makeClones makes 8 clones for W/Psi/H.
+ Cloning methods for both Psi and H are used
+=========================================================
+--- Memory usage report : Memory Usage before cloning ---
+=========================================================
+Available memory on node 0, free + buffers : 2226 MiB
+Memory footprint by rank 0 on node 0 : 559 MiB
+=========================================================
+========================================================
+--- Memory usage report : Memory Usage after cloning ---
+========================================================
+Available memory on node 0, free + buffers : 2223 MiB
+Memory footprint by rank 0 on node 0 : 559 MiB
+========================================================
+ Initial partition of walkers 0 1 2 3 4 5 6 7 8
+
+ Using Particle by Particle moves
+ Walker moves with drift
+ Total Sample Size =2048
+ Walker distribution on root = 0 1 2 3 4 5 6 7 8
+ Using Locality Approximation
+========================================================================
+--- Memory usage report : Memory Usage after the buffer registration ---
+========================================================================
+Available memory on node 0, free + buffers : 2216 MiB
+Memory footprint by rank 0 on node 0 : 559 MiB
+========================================================================
+ Anonymous Buffer size per walker : 20128 Bytes.
+MEMORY increase 0 MB VMC::resetRun
+====================================================
+ SimpleFixedNodeBranch::finalize after a VMC block
+ QMC counter = 0
+ time step = 0.3
+ reference energy = -10.4718
+ reference variance = 0.324507
+====================================================
+ QMC Execution time = 9.5133e-01 secs
+BRANCH resetRun
+ SimpleFixedNodeBranch::resetRun detected changes in 's
+ BranchMode : 0000001100 0000001100
+ iParam (old): 8 1 0 2048 8 8 1 0
+ iParam (new): 80 1 0 2048 8 8 1 0
+ vParam (old): 3.0000000000e-01 3.0000000000e-01 -1.0471817153e+01 -1.0471817153e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 3.2450669463e-01 -1.0471817153e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00
+ vParam (new): 5.0000000000e-03 3.0000000000e-01 -1.0471817153e+01 -1.0471817153e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 3.2450669463e-01 -1.0471817153e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00
+
+=========================================================
+ Start DMC
+ File Root dmc.g000.s001 append = no
+=========================================================
+Using existing walkers
+ Resetting Properties of the walkers 1 x 16
+ Set drift_modifier UNR parameter a = 1.0000000000e+00
+ Cannot make clones again. Use existing 8 clones
+ Total number of walkers: 2.0480000000e+03
+ Total weight: 2.0480000000e+03
+ Creating WalkerController: target number of walkers = 2048
+ Using WalkerControlBase for dynamic population control.
+ START ALL OVER
+ WalkerControlBase parameters
+ maxCopy = 2
+ Max Walkers per MPI rank 4097
+ Min Walkers per MPI rank 410
+ Using non-blocking send/recv
+ QMC counter = 1
+ time step = 5.0000000000e-03
+ effective time step = 5.0000000000e-03
+ trial energy = -1.0471817153e+01
+ reference energy = -1.0471817153e+01
+ Feedback = 1.0000000000e+00
+ reference variance = 3.2450669463e-01
+ target walkers = 2048
+ branching cutoff scheme classic
+ branch cutoff = 5.0000000000e+01 7.5000000000e+01
+ Max and minimum walkers per node= 4097 410
+ QMC Status (BranchMode) = 0000001101
+Using DMCUpdatePbyPWithRejectionFast
+ Initial partition of walkers on a node: 0 256 512 768 1024 1280 1536 1792 2048
+ Updates by particle-by-particle moves
+ DMC moves are rejected when a node crossing is detected
+ Using Locality Approximation
+========================================================================
+--- Memory usage report : Memory Usage after the buffer registration ---
+========================================================================
+Available memory on node 0, free + buffers : 1925 MiB
+Memory footprint by rank 0 on node 0 : 559 MiB
+========================================================================
+SimpleFixedNodeBranch::checkParameters
+ Average Energy of a population = -10.4718
+ Energy Variance = 0.324507
+
+ Fluctuating population
+ Persistent walkers are killed after 1 MC sweeps
+ BranchInterval = 1
+ Steps per block = 4
+ Number of blocks = 200
+
+ DMC Engine Initialization = 8.5370580000e-01 secs
+
+ Warmup is completed after 80
+
+ TauEff = 4.9834435172e-03
+ TauEff/Tau = 9.9668870344e-01
+ Etrial = -1.0583271316e+01
+ Running average of energy = -1.0491012876e+01
+ Variance = 3.4454009864e-01
+branch cutoff = 1.0000000000e+01 1.5000000000e+01
+====================================================
+ SimpleFixedNodeBranch::finalize after a DMC block
+ QMC counter = 1
+ time step = 0.005
+ effective time step = 0.00498271
+ trial energy = -10.5278
+ reference energy = -10.5288
+ reference variance = 0.34454
+ target walkers = 2048
+ branch cutoff = 10 15
+ Max and minimum walkers per node= 4097 410
+ Feedback = 1
+ QMC Status (BranchMode) = 0000001111
+====================================================
+ QMC Execution time = 7.3014e+02 secs
+ Total Execution time = 7.3110e+02 secs
+
+=========================================================
+ A new xml input file : dmc.g000.s001.cont.xml
+
+Use --enable-timers= command line option to increase or decrease level of timing information
+Stack timer profile
+Timer Inclusive_time Exclusive_time Calls Time_per_call
+Total 733.8678 0.0005 1 733.867832015
+ DMC 730.1431 730.1431 1 730.143137697
+ Startup 2.7722 2.7722 1 2.772220766
+ VMC 0.9520 0.9520 1 0.951999831
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g000.twistnum_0.in.xml b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g000.twistnum_0.in.xml
new file mode 100644
index 0000000000..791f6f17db
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g000.twistnum_0.in.xml
@@ -0,0 +1,95 @@
+
+
+
+
+
+
+
+
+ 3.37316115 3.37316115 -0.00000000
+ 0.00000000 3.37316115 3.37316115
+ 3.37316115 0.00000000 3.37316115
+
+
+ p p p
+
+ 15
+
+
+
+ -1
+ 1.0
+
+
+ -1
+ 1.0
+
+
+
+
+ 4
+ 4
+ 6
+ 21894.7135906
+
+ 0.00000000 0.00000000 0.00000000
+ 1.68658058 1.68658058 1.68658057
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+0.2576630369 0.1796686015 0.1326653657 0.09407180823 0.06267013118 0.03899100023
+0.02070235604 0.009229775746
+
+
+
+
+0.4385891515 0.3212399072 0.2275448261 0.1558506324 0.1009589176 0.06108433554
+0.03154274436 0.01389485975
+
+
+
+
+
+
+
+
+
+
+
+
+
+ 3 3 3
+
+
+
+
+
+
+ 1
+ 8
+ 10
+ 16
+ 3
+ 0.3
+ 2048
+
+
+ 80
+ 200
+ 4
+ 0.005
+
+
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g001.s000.scalar.dat b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g001.s000.scalar.dat
new file mode 100644
index 0000000000..a468193606
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g001.s000.scalar.dat
@@ -0,0 +1,11 @@
+# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP MPC KEcorr BlockWeight BlockCPU AcceptRatio
+ 0 -1.1495949974e+01 1.3240830278e+02 -1.9532182303e+01 8.0362323290e+00 -2.9498490777e+00 -1.2775667455e+01 -4.9146470554e+00 1.1079812851e+00 -2.6899426003e+00 8.7789943302e-02 2.0800000000e+02 3.8367874000e-02 8.1911057692e-01
+ 1 -1.1547840656e+01 1.3367059689e+02 -1.9995964908e+01 8.4481242523e+00 -2.9391926394e+00 -1.2775667455e+01 -5.2232099471e+00 9.4210513312e-01 -2.6807579483e+00 8.7789943302e-02 2.0800000000e+02 3.6974700500e-02 8.1029647436e-01
+ 2 -1.1557283376e+01 1.3381600528e+02 -2.0375970638e+01 8.8186872620e+00 -3.0295753153e+00 -1.2775667455e+01 -5.6649370729e+00 1.0942092048e+00 -2.7805253838e+00 8.7789943302e-02 2.0800000000e+02 4.4617685625e-02 8.0769230769e-01
+ 3 -1.1544618745e+01 1.3359199387e+02 -2.0453076502e+01 8.9084577567e+00 -3.2321433608e+00 -1.2775667455e+01 -5.4653659541e+00 1.0201002681e+00 -2.9802350283e+00 8.7789943302e-02 2.0800000000e+02 5.0262027625e-02 8.1410256410e-01
+ 4 -1.1527885799e+01 1.3315960893e+02 -2.0545734444e+01 9.0178486441e+00 -3.0265233922e+00 -1.2775667455e+01 -5.4812091401e+00 7.3766554370e-01 -2.7743652869e+00 8.7789943302e-02 2.0800000000e+02 5.0362098375e-02 8.0989583333e-01
+ 5 -1.1567457148e+01 1.3414230551e+02 -2.0090964496e+01 8.5235073482e+00 -3.0215880498e+00 -1.2775667455e+01 -5.3550084310e+00 1.0612994397e+00 -2.7686496766e+00 8.7789943302e-02 2.0800000000e+02 6.9549117500e-02 8.1270032051e-01
+ 6 -1.1508516042e+01 1.3268233786e+02 -2.0121257969e+01 8.6127419271e+00 -3.0423716499e+00 -1.2775667455e+01 -5.1516744302e+00 8.4845556594e-01 -2.7689895295e+00 8.7789943302e-02 2.0800000000e+02 4.8711458250e-02 8.1149839744e-01
+ 7 -1.1529744505e+01 1.3326905177e+02 -1.9222854532e+01 7.6931100269e+00 -3.1842990381e+00 -1.2775667455e+01 -4.3413088148e+00 1.0784207761e+00 -2.9373696761e+00 8.7789943302e-02 2.0800000000e+02 5.1727520875e-02 8.2171474359e-01
+ 8 -1.1519416695e+01 1.3298355873e+02 -2.0272492813e+01 8.7530761179e+00 -3.0058793170e+00 -1.2775667455e+01 -5.1951173412e+00 7.0417130050e-01 -2.7315976710e+00 8.7789943302e-02 2.0800000000e+02 4.7200150000e-02 8.1049679487e-01
+ 9 -1.1532086550e+01 1.3328135209e+02 -2.0196536716e+01 8.6644501652e+00 -3.0314831340e+00 -1.2775667455e+01 -5.4206777326e+00 1.0312916060e+00 -2.7859448791e+00 8.7789943302e-02 2.0800000000e+02 5.3003211125e-02 8.0348557692e-01
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g001.s001.scalar.dat b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g001.s001.scalar.dat
new file mode 100644
index 0000000000..54daf72842
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g001.s001.scalar.dat
@@ -0,0 +1,201 @@
+# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP MPC KEcorr BlockWeight BlockCPU AcceptRatio
+ 0 -1.1532123080e+01 1.3328543725e+02 -2.0121210915e+01 8.5890878355e+00 -3.0488016650e+00 -1.2775667455e+01 -5.2594038387e+00 9.6266204334e-01 -2.7913662554e+00 8.7789943302e-02 8.2010000000e+03 2.8332111840e+00 9.9836910133e-01
+ 1 -1.1541119730e+01 1.3349434684e+02 -2.0111314042e+01 8.5701943126e+00 -3.0581922508e+00 -1.2775667455e+01 -5.2512300006e+00 9.7377566390e-01 -2.8038319393e+00 8.7789943302e-02 8.1920000000e+03 3.1920435280e+00 9.9844398340e-01
+ 2 -1.1545246883e+01 1.3363329120e+02 -2.0149070943e+01 8.6038240595e+00 -3.0489059915e+00 -1.2775667455e+01 -5.2660558855e+00 9.4155838904e-01 -2.7976876764e+00 8.7789943302e-02 8.1900000000e+03 2.8713366850e+00 9.9850463867e-01
+ 3 -1.1550617405e+01 1.3371064613e+02 -2.0172259969e+01 8.6216425639e+00 -3.0561458395e+00 -1.2775667455e+01 -5.2753961461e+00 9.3494947166e-01 -2.8089910691e+00 8.7789943302e-02 8.1880000000e+03 2.9585607760e+00 9.9861060217e-01
+ 4 -1.1553332973e+01 1.3377038273e+02 -2.0182266399e+01 8.6289334253e+00 -3.0505541894e+00 -1.2775667455e+01 -5.3012101885e+00 9.4516543437e-01 -2.8039522168e+00 8.7789943302e-02 8.2010000000e+03 3.0723012720e+00 9.9865820932e-01
+ 5 -1.1542388984e+01 1.3351679669e+02 -2.0145611135e+01 8.6032221514e+00 -3.0231956495e+00 -1.2775667455e+01 -5.3079605483e+00 9.6121251738e-01 -2.7759491240e+00 8.7789943302e-02 8.1890000000e+03 3.7946501370e+00 9.9841250458e-01
+ 6 -1.1543235910e+01 1.3353248533e+02 -2.0201268136e+01 8.6580322264e+00 -3.0296669311e+00 -1.2775667455e+01 -5.3636768140e+00 9.6774306401e-01 -2.7804768542e+00 8.7789943302e-02 8.1960000000e+03 3.1053638720e+00 9.9856532357e-01
+ 7 -1.1549483491e+01 1.3369471607e+02 -2.0166171331e+01 8.6166878403e+00 -3.0006846043e+00 -1.2775667455e+01 -5.3774173595e+00 9.8759808760e-01 -2.7503387801e+00 8.7789943302e-02 8.1940000000e+03 3.2346348730e+00 9.9820143885e-01
+ 8 -1.1550174529e+01 1.3369833723e+02 -2.0205304134e+01 8.6551296045e+00 -3.0262746784e+00 -1.2775667455e+01 -5.3594580617e+00 9.5609606107e-01 -2.7770298084e+00 8.7789943302e-02 8.1930000000e+03 2.8235513570e+00 9.9859653405e-01
+ 9 -1.1553238963e+01 1.3377619147e+02 -2.0229112779e+01 8.6758738166e+00 -3.0390401771e+00 -1.2775667455e+01 -5.3725065321e+00 9.5810138470e-01 -2.7931147084e+00 8.7789943302e-02 8.1920000000e+03 3.2258862080e+00 9.9836790726e-01
+ 10 -1.1555726767e+01 1.3382671684e+02 -2.0247361133e+01 8.6916343664e+00 -3.0530533885e+00 -1.2775667455e+01 -5.3279510648e+00 9.0931077487e-01 -2.8072576172e+00 8.7789943302e-02 8.1910000000e+03 2.7843108060e+00 9.9873305654e-01
+ 11 -1.1550289311e+01 1.3367897930e+02 -2.0218343276e+01 8.6680539651e+00 -3.0621567771e+00 -1.2775667455e+01 -5.2544556645e+00 8.7393662057e-01 -2.8158363171e+00 8.7789943302e-02 8.1910000000e+03 2.7981393600e+00 9.9848845731e-01
+ 12 -1.1557957080e+01 1.3388497792e+02 -2.0233914551e+01 8.6759574714e+00 -3.0605356264e+00 -1.2775667455e+01 -5.3269993883e+00 9.2928791844e-01 -2.8138696991e+00 8.7789943302e-02 8.1910000000e+03 3.1956797560e+00 9.9861145020e-01
+ 13 -1.1574598182e+01 1.3428592227e+02 -2.0224134513e+01 8.6495363304e+00 -3.0435691057e+00 -1.2775667455e+01 -5.4123840652e+00 1.0074861133e+00 -2.7982551624e+00 8.7789943302e-02 8.1950000000e+03 3.2775256770e+00 9.9845886230e-01
+ 14 -1.1585017893e+01 1.3452048210e+02 -2.0273539517e+01 8.6885216245e+00 -3.0395181551e+00 -1.2775667455e+01 -5.4823375754e+00 1.0239836681e+00 -2.7961978160e+00 8.7789943302e-02 8.1920000000e+03 3.4060202810e+00 9.9821559297e-01
+ 15 -1.1586942578e+01 1.3454730888e+02 -2.0325019180e+01 8.7380766023e+00 -3.0413446735e+00 -1.2775667455e+01 -5.5086954228e+00 1.0006883708e+00 -2.7992658499e+00 8.7789943302e-02 8.1940000000e+03 3.4785728540e+00 9.9859653405e-01
+ 16 -1.1589998124e+01 1.3463472630e+02 -2.0312510344e+01 8.7225122196e+00 -3.0403711081e+00 -1.2775667455e+01 -5.5078473839e+00 1.0113756034e+00 -2.7996223907e+00 8.7789943302e-02 8.1930000000e+03 3.2607745240e+00 9.9845923847e-01
+ 17 -1.1586497378e+01 1.3455818048e+02 -2.0258936356e+01 8.6724389777e+00 -3.0428335859e+00 -1.2775667455e+01 -5.4744332242e+00 1.0339979092e+00 -2.8022976568e+00 8.7789943302e-02 8.1880000000e+03 3.3431413750e+00 9.9845792109e-01
+ 18 -1.1595751275e+01 1.3478135002e+02 -2.0221848302e+01 8.6260970279e+00 -3.0160446575e+00 -1.2775667455e+01 -5.4528437779e+00 1.0227075880e+00 -2.7744073441e+00 8.7789943302e-02 8.1930000000e+03 3.3145232020e+00 9.9839743590e-01
+ 19 -1.1589744763e+01 1.3461003516e+02 -2.0253936411e+01 8.6641916478e+00 -3.0322588599e+00 -1.2775667455e+01 -5.4325871399e+00 9.8657704371e-01 -2.7916967493e+00 8.7789943302e-02 8.1830000000e+03 3.4243105510e+00 9.9851881261e-01
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diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g001.twistnum_1.in.g001.qmc b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g001.twistnum_1.in.g001.qmc
new file mode 100644
index 0000000000..36eda59102
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g001.twistnum_1.in.g001.qmc
@@ -0,0 +1,592 @@
+ Input file(s): dmc.g000.twistnum_0.in.xml dmc.g001.twistnum_1.in.xml dmc.g002.twistnum_2.in.xml dmc.g003.twistnum_3.in.xml
+
+=====================================================
+ QMCPACK 3.11.9
+
+ (c) Copyright 2003- QMCPACK developers
+
+ Please cite:
+ J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
+ https://doi.org/10.1088/1361-648X/aab9c3
+
+ Git branch: develop
+ Last git commit: 3f2d934734d48fba2af177e61e6b39d844e0bf1b
+ Last git commit date: Wed Dec 1 21:17:16 2021 -0600
+ Last git commit subject: Merge pull request #3635 from QMCPACK/fix_He_test
+=====================================================
+ Global options
+
+ Total number of MPI ranks = 4
+ Number of MPI groups = 4
+ MPI group ID = 1
+ Number of ranks in group = 1
+ MPI ranks per node = 4
+ OMP 1st level threads = 8
+ OMP nested threading disabled or only 1 thread on the 2nd level
+
+ Precision used in this calculation, see definitions in the manual:
+ Base precision = double
+ Full precision = double
+
+ CPU only build
+ Timer build option is enabled. Current timer level is coarse
+
+ Input XML = dmc.g001.twistnum_1.in.xml
+
+ Project = dmc
+ date = 2021-12-17 13:12:37 EST
+ host = WorkshopVBX
+
+ hamiltonian has MPC. Will read density if it is found.
+
+
+ Random Number
+ -------------
+ Offset for the random number seeds based on time: 789
+
+ Range of prime numbers to use as seeds over processors and threads = 6067-6323
+
+
+ Lattice
+ -------
+ Simulation cell radius = 1.947495 bohr
+ Wigner-Seitz cell radius = 2.385185 bohr
+
+ Lattice (bohr): 3.3731611500 3.3731611500 -0.0000000000
+ 0.0000000000 3.3731611500 3.3731611500
+ 3.3731611500 0.0000000000 3.3731611500
+
+ Boundary Conditions: p p p
+
+ Volume (bohr^3) = 76.7611133056
+
+ Reciprocal vectors without 2*pi.
+ g_1 = 0.1482289098 0.1482289098 -0.1482289098
+ g_2 = -0.1482289098 0.1482289098 0.1482289098
+ g_3 = 0.1482289098 -0.1482289098 0.1482289098
+
+ Metric tensor in real-space.
+ h_1 = 22.7564322877 11.3782161439 11.3782161439
+ h_2 = 11.3782161439 22.7564322877 11.3782161439
+ h_3 = 11.3782161439 11.3782161439 22.7564322877
+
+ Metric tensor in g-space.
+ h_1 = 2.6022368383 -0.8674122794 -0.8674122794
+ h_2 = -0.8674122794 2.6022368383 -0.8674122794
+ h_3 = -0.8674122794 -0.8674122794 2.6022368383
+
+ Particle Set
+ ------------
+ Name: e Offload :
+
+ Initializing the lattice by the global supercell
+ All the species have the same mass 1.0000000000
+ Long-range breakup parameters:
+ rc*kc = 15.0000000000; rc = 1.9474954980; kc = 7.7022000901; tol = 0.0003000000
+
+ Creating Structure Factor for periodic systems 7.7022000901
+ KContainer initialised with cutoff 7.7022000901
+ # of K-shell = 25
+ # of K points = 608
+
+ Particle set size: 8
+
+
+ Particle Set
+ ------------
+ Name: ion0 Offload :
+
+ Initializing the lattice by the global supercell
+ All the species have the same mass 21894.7135906000
+ Long-range breakup parameters:
+ rc*kc = 15.0000000000; rc = 1.9474954980; kc = 7.7022000901; tol = 0.0003000000
+
+ Creating Structure Factor for periodic systems 7.7022000901
+ KContainer initialised with cutoff 7.7022000901
+ # of K-shell = 25
+ # of K points = 608
+
+ Particle set size: 2
+
+
+ Many-body wavefunction
+ -------------------
+ Name: psi0 Tasking: no
+
+
+ Single particle orbitals (SPO) collection
+ -----------------------------------------
+ Name: bspline Type input: bspline
+
+ Created SPOSet builder named 'bspline' of type bspline
+
+ Single particle orbitals (SPO)
+ ------------------------------
+ Name: spo_ud Type: spline Builder class name: EinsplineSetBuilder
+
+ TileMatrix =
+ [ 1 0 0
+ 0 1 0
+ 0 0 1 ]
+ Reading 4 orbitals from HDF5 file.
+ HDF5 orbital file version 2.1.0
+ Reading orbital file in ESHDF format.
+ ESHDF orbital file version 2.1.0
+ Lattice =
+ [ 3.373161 3.373161 0.000000
+ 0.000000 3.373161 3.373161
+ 3.373161 0.000000 3.373161 ]
+ SuperLattice =
+ [ 3.373161 3.373161 0.000000
+ 0.000000 3.373161 3.373161
+ 3.373161 0.000000 3.373161 ]
+bands=4, elecs=8, spins=1, twists=4, muffin tins=0, core states=0
+atomic orbital=0
+Atom type(0) = 6
+Atom type(1) = 6
+ Read 29363 density G-vectors.
+ EinsplineSetBuilder found density in the HDF5 file.
+ Read 0 VHXC G-vectors.
+TIMER EinsplineSetBuilder::ReadOrbitalInfo 0.0184181970
+TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.0000006240
+Found 4 distinct supercell twists.
+number of things
+4
+4
+Super twist #0: [ 0.00000 0.00000 0.00000 ]
+Super twist #1: [ 0.50000 0.00000 0.00000 ]
+Super twist #2: [ 0.00000 0.50000 0.00000 ]
+Super twist #3: [ 0.50000 0.50000 0.00000 ]
+ Using supercell twist 1: [ 0.50000 0.00000 0.00000]
+4 complex-valued orbitals supplied by h5 can be expanded up to 4 SPOs.
+Sorting the bands now:
+We will read 4 distinct complex-valued orbitals from h5.
+There are 0 core states and 4 valence states.
+ Using complex valued spline SPOs with complex single precision storage (C2C).
+ Running on CPU.
+BandInfoGroup::selectBands bigspace has 4 distinct orbitals
+BandInfoGroup::selectBands using distinct orbitals [0,4)
+ Number of distinct bands 4
+ First Band index 0
+ First SPO index 0
+ Size of SPOs 4
+ ClassName = SplineC2C
+ Using complex einspline table
+NumDistinctOrbitals 4 numOrbs = 4
+B-spline mesh factor is 1.0000000000
+B-spline mesh size is (44, 44, 40)
+Maxmimum number of Gvecs 3992
+ Using meshsize= 44 44 40
+ vs input meshsize= 44 44 40
+MEMORY 2 MB allocated for the coefficients in 3D spline orbital representation
+Start transforming plane waves to 3D B-Splines.
+ Time to gather the table = 0.0000028900
+ Time to bcast the table = 0.0000002640
+ SplineSetReader initialize_spline_pio 0.4433712920 sec
+Time spent in creating B-spline SPOs 0.4554590810sec
+
+ Single Slater determinant
+ -------------------------
+
+ Determinant
+ -----------
+ Name: updet Spin group: 0 SPO name: spo_ud
+
+ Setting delay_rank to default value 1
+ Using rank-1 Sherman-Morrison Fahy update (SM1)
+ Running on CPU.
+
+
+ Determinant
+ -----------
+ Name: downdet Spin group: 1 SPO name: spo_ud
+
+ Setting delay_rank to default value 1
+ Using rank-1 Sherman-Morrison Fahy update (SM1)
+ Running on CPU.
+
+ Added a fermionic WaveFunctionComponent SlaterDet
+
+ Jastrow
+ -------
+ Name: J2 Type: Two-Body Function: bspline
+
+ Radial function for species: u - u
+ Number of parameters: 8
+ Cusp: -0.2500000000
+ Cutoff radius: 2.3851851232
+
+ Name Value Type Recompute Use Index
+ ---- ---------------------------- ---- --------- --- -----
+ uu_0 (2.576630e-01,0.000000e+00) 1 1 ON 0
+ uu_1 (1.796686e-01,0.000000e+00) 1 1 ON 1
+ uu_2 (1.326654e-01,0.000000e+00) 1 1 ON 2
+ uu_3 (9.407181e-02,0.000000e+00) 1 1 ON 3
+ uu_4 (6.267013e-02,0.000000e+00) 1 1 ON 4
+ uu_5 (3.899100e-02,0.000000e+00) 1 1 ON 5
+ uu_6 (2.070236e-02,0.000000e+00) 1 1 ON 6
+ uu_7 (9.229776e-03,0.000000e+00) 1 1 ON 7
+
+ Radial function for species: u - d
+ Number of parameters: 8
+ Cusp: -0.5
+ Cutoff radius: 2.38519
+
+ Name Value Type Recompute Use Index
+ ---- ---------------------------- ---- --------- --- -----
+ ud_0 (4.385892e-01,0.000000e+00) 1 1 ON 0
+ ud_1 (3.212399e-01,0.000000e+00) 1 1 ON 1
+ ud_2 (2.275448e-01,0.000000e+00) 1 1 ON 2
+ ud_3 (1.558506e-01,0.000000e+00) 1 1 ON 3
+ ud_4 (1.009589e-01,0.000000e+00) 1 1 ON 4
+ ud_5 (6.108434e-02,0.000000e+00) 1 1 ON 5
+ ud_6 (3.154274e-02,0.000000e+00) 1 1 ON 6
+ ud_7 (1.389486e-02,0.000000e+00) 1 1 ON 7
+
+ QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
+
+ Hamiltonian and observables
+ ---------------------------
+ Name: h0
+
+
+ Creating CoulombHandler with the Esler Optimized Breakup.
+ KContainer initialised with cutoff 44.3528
+ # of K-shell = 759
+ # of K points = 113394
+
+ NUMBER OF OPT_BREAK KVECS = 37906580313
+ finding kc: 7.7022 , 7.7022
+ LRBreakp parameter Kc =7.7022
+ Continuum approximation in k = [44.3528,3080.88)
+
+ LR Breakup chi^2 = 1.13641e-15
+ PBCAA self-interaction term -6.2993
+ PBCAA total constant -6.9387
+ Maximum K shell 24
+ Number of k vectors 608
+ Fixed Coulomb potential for e
+ e-e Madelung Const. =-0.32981
+ Vtot =0
+ QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
+QMCHamiltonian::addOperatorType added type coulomb named ElecElec
+ Clone CoulombHandler.
+ PBCAA self-interaction term -25.197
+ PBCAA total constant -25.837
+Checking ion-ion Ewald energy against reference...
+ Check passed.
+ Maximum K shell 24
+ Number of k vectors 608
+ Fixed Coulomb potential for ion0
+ e-e Madelung Const. =-0.32981
+ Vtot =-12.776
+ QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
+QMCHamiltonian::addOperatorType added type coulomb named IonIon
+
+ ECPotential builder for pseudopotential
+
+ Adding pseudopotential for C
+ Linear grid ri=0 rf=10 npts = 10001
+ ECPComponentBuilder::buildSemiLocalAndLocal
+WARNING Nrule was not determined from qmcpack input or pseudopotential file. Setting sensible default.
+ Assuming Hartree unit
+ Number of angular momentum channels 2
+ Maximum angular momentum channel 1
+ Creating a Linear Grid Rmax=1.7
+ Using global grid with delta = 0.001
+ Making L=1 a local potential with a radial cutoff of 9.999
+ Quadrature Nrule: 4
+ Non-local pseudopotential parameters
+ Maximum angular mementum = 0
+ Number of non-local channels = 1
+ l(0)=0
+ Cutoff radius = 1.7
+ Spherical grids and weights:
+ 1 0 0 0.08333333333
+ -1 1.224646799e-16 0 0.08333333333
+ 0.4472135955 0.894427191 0 0.08333333333
+ -0.4472135955 0.7236067977 0.5257311121 0.08333333333
+ 0.4472135955 0.2763932023 0.8506508084 0.08333333333
+ -0.4472135955 -0.2763932023 0.8506508084 0.08333333333
+ 0.4472135955 -0.7236067977 0.5257311121 0.08333333333
+ -0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
+ 0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
+ -0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
+ 0.4472135955 0.2763932023 -0.8506508084 0.08333333333
+ -0.4472135955 0.7236067977 -0.5257311121 0.08333333333
+ Maximum cutoff radius 1.7
+ Clone CoulombHandler.
+ Constant of PBCAB 1.278730019
+ Rcut 1.947495498
+ Maximum K shell 24
+ Number of k vectors 608
+ CoulombPBCAB::add
+ Setting a linear grid=[0,1.947495498) number of grid =1948
+ Creating the short-range pseudopotential for species 0
+ QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
+
+ Using NonLocalECP potential
+ Maximum grid on a sphere for NonLocalECPotential: 12
+ QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian
+QMCHamiltonian::addOperatorType added type pseudo named PseudoPot
+
+ === Initializing MPC interaction ===
+ Using 609 G-vectors for MPC interaction.
+ Using real-space box of size [20,20,20] for MPC spline.
+ Linear extrap = 4.733389420197e-01
+ Quadratic extrap = 4.733389419372e-01
+ Worst MPC discrepancy:
+ Linear Extrap : -9.98876324296009e-05
+ Quadratic Extrap: -9.98878520817298e-05
+ Constant potential = 1.836620918964e+01
+ === MPC interaction initialized ===
+
+ QMCHamiltonian::addOperator MPC to auxH
+QMCHamiltonian::addOperatorType added type MPC named MPC
+ Adding SpinDensity
+ QMCHamiltonian::addOperator SpinDensity to auxH
+QMCHamiltonian::addOperatorType added type spindensity named SpinDensity
+ QMCHamiltonian::addOperator KEcorr to auxH
+QMCHamiltonian::addOperatorType added type chiesa named KEcorr
+
+ QMCHamiltonian::add2WalkerProperty added
+ 7 to P::PropertyList
+ 54 to P::Collectables
+ starting Index of the observables in P::PropertyList = 9
+ParticleSetPool::randomize 0 ParticleSets.
+ Initialization Execution time = 2.7612e+00 secs
+=========================================================
+ Summary of QMC systems
+=========================================================
+ParticleSetPool has:
+
+ ParticleSet 'e' contains 8 particles : u(4) d(4)
+
+ u 3.6665039651e+00 2.7455867952e+00 4.0219963001e+00
+ u 2.4367338471e+00 2.0420558690e+00 4.1287012499e+00
+ u 2.2248079243e+00 1.2487866507e+00 1.7230269375e+00
+ u 4.1503072027e+00 5.0054449384e+00 3.1533008383e+00
+ d 2.9016033848e+00 3.5313363349e+00 3.6749011402e+00
+ d 2.1853009347e+00 1.4344820295e+00 8.9950926674e-01
+ d 5.2693292581e+00 6.1719687857e+00 5.7249624667e+00
+ d 5.4940711249e+00 3.5517722309e+00 3.9815900315e+00
+
+ Distance table for similar particles (A-A):
+ source/target: e
+ Using structure-of-arrays (SoA) data layout
+ Distance computations use general periodic cell in 3D with corner image checks.
+
+ Distance table for dissimilar particles (A-B):
+ source: ion0 target: e
+ Using structure-of-arrays (SoA) data layout
+ Distance computations use general periodic cell in 3D with corner image checks.
+
+
+ ParticleSet 'ion0' contains 2 particles : C(2)
+
+ C 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
+ C 1.6865805800e+00 1.6865805800e+00 1.6865805700e+00
+
+ Distance table for similar particles (A-A):
+ source/target: ion0
+ Using structure-of-arrays (SoA) data layout
+ Distance computations use general periodic cell in 3D with corner image checks.
+
+
+ Hamiltonian h0
+ Kinetic Kinetic energy
+ ElecElec CoulombPBCAA potential: e_e
+ IonIon CoulombPBCAA potential: ion0_ion0
+ LocalECP CoulombPBCAB potential source: ion0
+ NonLocalECP NonLocalECPotential: ion0
+
+
+=========================================================
+ Start VMC
+ File Root dmc.g001.s000 append = no
+=========================================================
+Resetting walkers
+ Adding 8 walkers to 0 existing sets
+ Total number of walkers: 8.0000000000e+00
+ Total weight: 8.0000000000e+00
+ Resetting Properties of the walkers 1 x 16
+
+
+ qmc_counter=0 my_counter=0
+ time step = 3.0000000000e-01
+ blocks = 10
+ steps = 26
+ substeps = 3
+ current = 0
+ target samples = 2.0480000000e+03
+ walkers/mpi = 8
+
+ stepsbetweensamples = 1
+10
+0
+100
+100
+0
+2.5600000000e+02
+360000
+360000
+0
+1
+0
+1
+2.0480000000e+03
+2.5600000000e+02
+1.0000000000e+00
+26
+1
+0
+0
+3
+3
+3.0000000000e-01
+3.0000000000e-01
+3.0000000000e-01
+yes
+yes
+8
+8
+8
+ DumpConfig==false Nothing (configurations, state) will be saved.
+ Walker Samples are dumped every 1 steps.
+
+ Set drift_modifier UNR parameter a = 1.0000000000e+00
+ Adding a default LocalEnergyEstimator for the MainEstimator
+ Using CollectablesEstimator for collectables, e.g. sk, gofr, density
+ CloneManager::makeClones makes 8 clones for W/Psi/H.
+ Cloning methods for both Psi and H are used
+=========================================================
+--- Memory usage report : Memory Usage before cloning ---
+=========================================================
+Available memory on node 0, free + buffers : 2226 MiB
+Memory footprint by rank 0 on node 0 : 560 MiB
+=========================================================
+========================================================
+--- Memory usage report : Memory Usage after cloning ---
+========================================================
+Available memory on node 0, free + buffers : 2223 MiB
+Memory footprint by rank 0 on node 0 : 560 MiB
+========================================================
+ Initial partition of walkers 0 1 2 3 4 5 6 7 8
+
+ Using Particle by Particle moves
+ Walker moves with drift
+ Total Sample Size =2048
+ Walker distribution on root = 0 1 2 3 4 5 6 7 8
+ Using Locality Approximation
+========================================================================
+--- Memory usage report : Memory Usage after the buffer registration ---
+========================================================================
+Available memory on node 0, free + buffers : 2216 MiB
+Memory footprint by rank 0 on node 0 : 560 MiB
+========================================================================
+ Anonymous Buffer size per walker : 20128 Bytes.
+MEMORY increase 0 MB VMC::resetRun
+====================================================
+ SimpleFixedNodeBranch::finalize after a VMC block
+ QMC counter = 0
+ time step = 0.3
+ reference energy = -11.5331
+ reference variance = 0.288578
+====================================================
+ QMC Execution time = 1.0761e+00 secs
+BRANCH resetRun
+ SimpleFixedNodeBranch::resetRun detected changes in 's
+ BranchMode : 0000001100 0000001100
+ iParam (old): 8 1 0 2048 8 8 1 0
+ iParam (new): 80 1 0 2048 8 8 1 0
+ vParam (old): 3.0000000000e-01 3.0000000000e-01 -1.1533079949e+01 -1.1533079949e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 2.8857825964e-01 -1.1533079949e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00
+ vParam (new): 5.0000000000e-03 3.0000000000e-01 -1.1533079949e+01 -1.1533079949e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 2.8857825964e-01 -1.1533079949e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00
+
+=========================================================
+ Start DMC
+ File Root dmc.g001.s001 append = no
+=========================================================
+Using existing walkers
+ Resetting Properties of the walkers 1 x 16
+ Set drift_modifier UNR parameter a = 1.0000000000e+00
+ Cannot make clones again. Use existing 8 clones
+ Total number of walkers: 2.0480000000e+03
+ Total weight: 2.0480000000e+03
+ Creating WalkerController: target number of walkers = 2048
+ Using WalkerControlBase for dynamic population control.
+ START ALL OVER
+ WalkerControlBase parameters
+ maxCopy = 2
+ Max Walkers per MPI rank 4097
+ Min Walkers per MPI rank 410
+ Using non-blocking send/recv
+ QMC counter = 1
+ time step = 5.0000000000e-03
+ effective time step = 5.0000000000e-03
+ trial energy = -1.1533079949e+01
+ reference energy = -1.1533079949e+01
+ Feedback = 1.0000000000e+00
+ reference variance = 2.8857825964e-01
+ target walkers = 2048
+ branching cutoff scheme classic
+ branch cutoff = 5.0000000000e+01 7.5000000000e+01
+ Max and minimum walkers per node= 4097 410
+ QMC Status (BranchMode) = 0000001101
+Using DMCUpdatePbyPWithRejectionFast
+ Initial partition of walkers on a node: 0 256 512 768 1024 1280 1536 1792 2048
+ Updates by particle-by-particle moves
+ DMC moves are rejected when a node crossing is detected
+ Using Locality Approximation
+========================================================================
+--- Memory usage report : Memory Usage after the buffer registration ---
+========================================================================
+Available memory on node 0, free + buffers : 1913 MiB
+Memory footprint by rank 0 on node 0 : 560 MiB
+========================================================================
+SimpleFixedNodeBranch::checkParameters
+ Average Energy of a population = -11.5331
+ Energy Variance = 0.288578
+
+ Fluctuating population
+ Persistent walkers are killed after 1 MC sweeps
+ BranchInterval = 1
+ Steps per block = 4
+ Number of blocks = 200
+
+ DMC Engine Initialization = 7.6939945600e-01 secs
+
+ Warmup is completed after 80
+
+ TauEff = 4.9873908598e-03
+ TauEff/Tau = 9.9747817196e-01
+ Etrial = -1.1484525796e+01
+ Running average of energy = -1.1561111401e+01
+ Variance = 2.9878680053e-01
+branch cutoff = 1.0000000000e+01 1.5000000000e+01
+====================================================
+ SimpleFixedNodeBranch::finalize after a DMC block
+ QMC counter = 1
+ time step = 0.005
+ effective time step = 0.00498705
+ trial energy = -11.614
+ reference energy = -11.6038
+ reference variance = 0.298787
+ target walkers = 2048
+ branch cutoff = 10 15
+ Max and minimum walkers per node= 4097 410
+ Feedback = 1
+ QMC Status (BranchMode) = 0000001111
+====================================================
+ QMC Execution time = 7.2296e+02 secs
+ Total Execution time = 7.2404e+02 secs
+
+=========================================================
+ A new xml input file : dmc.g001.s001.cont.xml
+
+Use --enable-timers= command line option to increase or decrease level of timing information
+Stack timer profile
+Timer Inclusive_time Exclusive_time Calls Time_per_call
+Total 726.8078 0.0002 1 726.807801760
+ DMC 722.9586 722.9586 1 722.958621677
+ Startup 2.7722 2.7722 1 2.772186732
+ VMC 1.0768 1.0768 1 1.076833517
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g001.twistnum_1.in.xml b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g001.twistnum_1.in.xml
new file mode 100644
index 0000000000..cb816d6753
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g001.twistnum_1.in.xml
@@ -0,0 +1,95 @@
+
+
+
+
+
+
+
+
+ 3.37316115 3.37316115 -0.00000000
+ 0.00000000 3.37316115 3.37316115
+ 3.37316115 0.00000000 3.37316115
+
+
+ p p p
+
+ 15
+
+
+
+ -1
+ 1.0
+
+
+ -1
+ 1.0
+
+
+
+
+ 4
+ 4
+ 6
+ 21894.7135906
+
+ 0.00000000 0.00000000 0.00000000
+ 1.68658058 1.68658058 1.68658057
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+0.2576630369 0.1796686015 0.1326653657 0.09407180823 0.06267013118 0.03899100023
+0.02070235604 0.009229775746
+
+
+
+
+0.4385891515 0.3212399072 0.2275448261 0.1558506324 0.1009589176 0.06108433554
+0.03154274436 0.01389485975
+
+
+
+
+
+
+
+
+
+
+
+
+
+ 3 3 3
+
+
+
+
+
+
+ 1
+ 8
+ 10
+ 16
+ 3
+ 0.3
+ 2048
+
+
+ 80
+ 200
+ 4
+ 0.005
+
+
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g002.s000.scalar.dat b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g002.s000.scalar.dat
new file mode 100644
index 0000000000..464897752f
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g002.s000.scalar.dat
@@ -0,0 +1,11 @@
+# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP MPC KEcorr BlockWeight BlockCPU AcceptRatio
+ 0 -1.1555488458e+01 1.3389347863e+02 -2.0502233061e+01 8.9467446031e+00 -2.9977383882e+00 -1.2775667455e+01 -5.7726686780e+00 1.0438414603e+00 -2.7449114109e+00 8.7789943302e-02 2.0800000000e+02 5.1103491875e-02 8.0528846154e-01
+ 1 -1.1572377806e+01 1.3416128566e+02 -2.0378256120e+01 8.8058783134e+00 -3.0867445097e+00 -1.2775667455e+01 -5.3718123258e+00 8.5596817081e-01 -2.8355424473e+00 8.7789943302e-02 2.0800000000e+02 4.4167744375e-02 8.1270032051e-01
+ 2 -1.1470093143e+01 1.3187281634e+02 -2.0224534408e+01 8.7544412648e+00 -3.1919660019e+00 -1.2775667455e+01 -5.0639780091e+00 8.0707705814e-01 -2.9461406100e+00 8.7789943302e-02 2.0800000000e+02 4.3754778500e-02 8.2091346154e-01
+ 3 -1.1525528764e+01 1.3314105919e+02 -2.0134169338e+01 8.6086405743e+00 -3.1260695098e+00 -1.2775667455e+01 -5.3170877800e+00 1.0846554066e+00 -2.8874956208e+00 8.7789943302e-02 2.0800000000e+02 4.6229480875e-02 8.1370192308e-01
+ 4 -1.1577077861e+01 1.3440424623e+02 -2.0702951486e+01 9.1258736259e+00 -3.0493538650e+00 -1.2775667455e+01 -5.6678877459e+00 7.8995757938e-01 -2.8018762545e+00 8.7789943302e-02 2.0800000000e+02 4.3803066125e-02 8.1410256410e-01
+ 5 -1.1474423929e+01 1.3193127254e+02 -2.0187023597e+01 8.7125996676e+00 -3.0443803141e+00 -1.2775667455e+01 -4.8829293883e+00 5.1595356071e-01 -2.7974362046e+00 8.7789943302e-02 2.0800000000e+02 4.5694161500e-02 8.1830929487e-01
+ 6 -1.1520453075e+01 1.3318554684e+02 -2.0201789648e+01 8.6813365737e+00 -3.1123010767e+00 -1.2775667455e+01 -5.3653234696e+00 1.0515023531e+00 -2.8530101194e+00 8.7789943302e-02 2.0800000000e+02 2.9152364125e-02 8.1109775641e-01
+ 7 -1.1555901406e+01 1.3382833242e+02 -2.0124282892e+01 8.5683814857e+00 -3.1099396517e+00 -1.2775667455e+01 -5.0139443110e+00 7.7526852584e-01 -2.8632355682e+00 8.7789943302e-02 2.0800000000e+02 4.4091685875e-02 8.2091346154e-01
+ 8 -1.1513715522e+01 1.3285164426e+02 -1.9821159585e+01 8.3074440627e+00 -3.0903607655e+00 -1.2775667455e+01 -4.9254977205e+00 9.7036635590e-01 -2.8380820007e+00 8.7789943302e-02 2.0800000000e+02 4.0453848125e-02 8.1290064103e-01
+ 9 -1.1484540837e+01 1.3219374002e+02 -2.0603906471e+01 9.1193656340e+00 -2.9704628456e+00 -1.2775667455e+01 -5.5870820550e+00 7.2930588480e-01 -2.7006713654e+00 8.7789943302e-02 2.0800000000e+02 3.7316733375e-02 7.9667467949e-01
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g002.s001.scalar.dat b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g002.s001.scalar.dat
new file mode 100644
index 0000000000..5c99d3db72
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g002.s001.scalar.dat
@@ -0,0 +1,201 @@
+# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP MPC KEcorr BlockWeight BlockCPU AcceptRatio
+ 0 -1.1537930361e+01 1.3344041792e+02 -2.0262590044e+01 8.7246596823e+00 -3.0852751642e+00 -1.2775667455e+01 -5.3032637652e+00 9.0161634083e-01 -2.8355180028e+00 8.7789943302e-02 8.1870000000e+03 2.9152068200e+00 9.9868710308e-01
+ 1 -1.1559418716e+01 1.3400341758e+02 -2.0191602760e+01 8.6321840438e+00 -3.0629840878e+00 -1.2775667455e+01 -5.3229506024e+00 9.6999938552e-01 -2.8136363858e+00 8.7789943302e-02 8.1970000000e+03 3.1451576640e+00 9.9835305600e-01
+ 2 -1.1556270229e+01 1.3389518305e+02 -2.0221516837e+01 8.6652466079e+00 -3.0734779056e+00 -1.2775667455e+01 -5.3066067891e+00 9.3423531229e-01 -2.8280238187e+00 8.7789943302e-02 8.1980000000e+03 2.9787444230e+00 9.9841386042e-01
+ 3 -1.1556064331e+01 1.3385645616e+02 -2.0237444154e+01 8.6813798227e+00 -3.0823542054e+00 -1.2775667455e+01 -5.2777098099e+00 8.9828731658e-01 -2.8403366455e+00 8.7789943302e-02 8.1880000000e+03 2.9933515850e+00 9.9859584860e-01
+ 4 -1.1550686469e+01 1.3375148631e+02 -2.0173442303e+01 8.6227558336e+00 -3.0840959635e+00 -1.2775667455e+01 -5.2357476439e+00 9.2206875953e-01 -2.8456433882e+00 8.7789943302e-02 8.1990000000e+03 3.4186328710e+00 9.9852043929e-01
+ 5 -1.1546846197e+01 1.3363455887e+02 -2.0159831896e+01 8.6129856992e+00 -3.0708100744e+00 -1.2775667455e+01 -5.2225683255e+00 9.0921395882e-01 -2.8322111623e+00 8.7789943302e-02 8.1930000000e+03 3.9865961440e+00 9.9861212787e-01
+ 6 -1.1552872171e+01 1.3377086593e+02 -2.0261571932e+01 8.7086997610e+00 -3.0861221228e+00 -1.2775667455e+01 -5.2624914566e+00 8.6270910246e-01 -2.8506288102e+00 8.7789943302e-02 8.1920000000e+03 3.4112309660e+00 9.9871826172e-01
+ 7 -1.1568485739e+01 1.3417107248e+02 -2.0257992165e+01 8.6895064261e+00 -3.0798206599e+00 -1.2775667455e+01 -5.2925322885e+00 8.9002823846e-01 -2.8440292135e+00 8.7789943302e-02 8.1900000000e+03 3.5866101540e+00 9.9815346112e-01
+ 8 -1.1574104199e+01 1.3423637040e+02 -2.0192024226e+01 8.6179200268e+00 -3.0774870689e+00 -1.2775667455e+01 -5.2634463886e+00 9.2457668659e-01 -2.8420316774e+00 8.7789943302e-02 8.1890000000e+03 2.8222927570e+00 9.9848901099e-01
+ 9 -1.1574159533e+01 1.3424253505e+02 -2.0149107246e+01 8.5749477130e+00 -3.0670373795e+00 -1.2775667455e+01 -5.2214618269e+00 9.1505941584e-01 -2.8315391508e+00 8.7789943302e-02 8.1920000000e+03 2.7972508810e+00 9.9850427350e-01
+ 10 -1.1573342333e+01 1.3422757919e+02 -2.0166439949e+01 8.5930976151e+00 -3.0832198608e+00 -1.2775667455e+01 -5.2705898342e+00 9.6303720145e-01 -2.8468597113e+00 8.7789943302e-02 8.1970000000e+03 2.9358228150e+00 9.9855182927e-01
+ 11 -1.1572418250e+01 1.3421806715e+02 -2.0162583331e+01 8.5901650818e+00 -3.0809440385e+00 -1.2775667455e+01 -5.2599831109e+00 9.5401127306e-01 -2.8439311541e+00 8.7789943302e-02 8.1930000000e+03 2.9939861960e+00 9.9858041275e-01
+ 12 -1.1573784155e+01 1.3424511499e+02 -2.0136206778e+01 8.5624226228e+00 -3.0647350260e+00 -1.2775667455e+01 -5.2364651960e+00 9.4066089909e-01 -2.8271710974e+00 8.7789943302e-02 8.1930000000e+03 3.4224175680e+00 9.9845829772e-01
+ 13 -1.1580101904e+01 1.3441074576e+02 -2.0081573092e+01 8.5014711886e+00 -3.0461774137e+00 -1.2775667455e+01 -5.1952048128e+00 9.3547658907e-01 -2.8096263475e+00 8.7789943302e-02 8.1950000000e+03 3.5021213690e+00 9.9839939024e-01
+ 14 -1.1581960441e+01 1.3444482715e+02 -2.0087252643e+01 8.5052922017e+00 -3.0493744363e+00 -1.2775667455e+01 -5.2294715820e+00 9.6726083045e-01 -2.8114524693e+00 8.7789943302e-02 8.1860000000e+03 3.5056535030e+00 9.9829038955e-01
+ 15 -1.1580651366e+01 1.3443243177e+02 -2.0150723509e+01 8.5700721428e+00 -3.0377109609e+00 -1.2775667455e+01 -5.2692425351e+00 9.3189744230e-01 -2.8001550798e+00 8.7789943302e-02 8.1950000000e+03 3.4219070730e+00 9.9855006105e-01
+ 16 -1.1575282884e+01 1.3432570344e+02 -2.0077790831e+01 8.5025079467e+00 -3.0255676202e+00 -1.2775667455e+01 -5.2396612381e+00 9.6310548246e-01 -2.7876438467e+00 8.7789943302e-02 8.1930000000e+03 3.2649401680e+00 9.9830668782e-01
+ 17 -1.1575639637e+01 1.3430501217e+02 -2.0072772680e+01 8.4971330431e+00 -3.0236337954e+00 -1.2775667455e+01 -5.2455050655e+00 9.7203363545e-01 -2.7842374253e+00 8.7789943302e-02 8.1910000000e+03 3.3779356450e+00 9.9870316124e-01
+ 18 -1.1570243329e+01 1.3420113911e+02 -2.0101870138e+01 8.5316268091e+00 -3.0093172753e+00 -1.2775667455e+01 -5.2418746247e+00 9.2498921660e-01 -2.7666698552e+00 8.7789943302e-02 8.1900000000e+03 3.1874478600e+00 9.9867199902e-01
+ 19 -1.1566506448e+01 1.3407075745e+02 -2.0130872658e+01 8.5643662101e+00 -3.0340302195e+00 -1.2775667455e+01 -5.2819688857e+00 9.6079390231e-01 -2.7926791079e+00 8.7789943302e-02 8.1870000000e+03 3.2256371830e+00 9.9836691087e-01
+ 20 -1.1579107260e+01 1.3437334555e+02 -2.0108950623e+01 8.5298433631e+00 -3.0402637826e+00 -1.2775667455e+01 -5.3066919731e+00 1.0136725871e+00 -2.7984072593e+00 8.7789943302e-02 8.2030000000e+03 3.3498814190e+00 9.9836810639e-01
+ 21 -1.1566884803e+01 1.3408644321e+02 -2.0130135470e+01 8.5632506675e+00 -3.0473412959e+00 -1.2775667455e+01 -5.3252604047e+00 1.0181336851e+00 -2.8022340645e+00 8.7789943302e-02 8.2170000000e+03 3.3028480850e+00 9.9817407182e-01
+ 22 -1.1560165012e+01 1.3392279844e+02 -2.0196125428e+01 8.6359604151e+00 -3.0653810832e+00 -1.2775667455e+01 -5.3495346712e+00 9.9445778171e-01 -2.8200255264e+00 8.7789943302e-02 8.2100000000e+03 3.3712807710e+00 9.9840192378e-01
+ 23 -1.1561169537e+01 1.3395626331e+02 -2.0216537580e+01 8.6553680437e+00 -3.0672459856e+00 -1.2775667455e+01 -5.3318458823e+00 9.5822174255e-01 -2.8244384505e+00 8.7789943302e-02 8.2130000000e+03 3.4163489240e+00 9.9811205847e-01
+ 24 -1.1567163432e+01 1.3410035079e+02 -2.0256637175e+01 8.6894737429e+00 -3.0958957847e+00 -1.2775667455e+01 -5.3364451260e+00 9.5137119051e-01 -2.8548226593e+00 8.7789943302e-02 8.2010000000e+03 3.5335159450e+00 9.9827869851e-01
+ 25 -1.1561144868e+01 1.3396345872e+02 -2.0145841554e+01 8.5846966856e+00 -3.0549899047e+00 -1.2775667455e+01 -5.2646447066e+00 9.4946051232e-01 -2.8122796402e+00 8.7789943302e-02 8.2040000000e+03 3.5087159230e+00 9.9865837297e-01
+ 26 -1.1559439924e+01 1.3391274009e+02 -2.0097405428e+01 8.5379655038e+00 -3.0530210688e+00 -1.2775667455e+01 -5.2195916871e+00 9.5087478333e-01 -2.8097257780e+00 8.7789943302e-02 8.2230000000e+03 3.6302906510e+00 9.9872293846e-01
+ 27 -1.1555552274e+01 1.3381673146e+02 -2.0095241928e+01 8.5396896546e+00 -3.0519850496e+00 -1.2775667455e+01 -5.2089475958e+00 9.4135817207e-01 -2.8079497302e+00 8.7789943302e-02 8.2120000000e+03 3.7012693200e+00 9.9831101643e-01
+ 28 -1.1542457894e+01 1.3351481501e+02 -2.0081878031e+01 8.5394201377e+00 -3.0421911123e+00 -1.2775667455e+01 -5.2259141906e+00 9.6189472670e-01 -2.7962721456e+00 8.7789943302e-02 8.2030000000e+03 3.6837837250e+00 9.9827890825e-01
+ 29 -1.1551156087e+01 1.3371016006e+02 -2.0124632600e+01 8.5734765125e+00 -3.0312410652e+00 -1.2775667455e+01 -5.3061225038e+00 9.8839842405e-01 -2.7846201660e+00 8.7789943302e-02 8.2070000000e+03 3.7144880530e+00 9.9839958542e-01
+ 30 -1.1552715225e+01 1.3375006254e+02 -2.0108425160e+01 8.5557099357e+00 -3.0310251726e+00 -1.2775667455e+01 -5.3050187978e+00 1.0032862650e+00 -2.7843806973e+00 8.7789943302e-02 8.2170000000e+03 3.5321509090e+00 9.9837188071e-01
+ 31 -1.1569983515e+01 1.3418487274e+02 -2.0215723603e+01 8.6457400879e+00 -3.0484569934e+00 -1.2775667455e+01 -5.3888171581e+00 9.9721800388e-01 -2.8041048761e+00 8.7789943302e-02 8.2260000000e+03 3.8994056990e+00 9.9831348000e-01
+ 32 -1.1576837926e+01 1.3434144220e+02 -2.0228472161e+01 8.6516342350e+00 -3.0572609613e+00 -1.2775667455e+01 -5.4102687602e+00 1.0147250155e+00 -2.8134014221e+00 8.7789943302e-02 8.2170000000e+03 3.7777836320e+00 9.9821972002e-01
+ 33 -1.1569434771e+01 1.3414825332e+02 -2.0186167764e+01 8.6167329936e+00 -3.0588676854e+00 -1.2775667455e+01 -5.3514644026e+00 9.9983177848e-01 -2.8123625212e+00 8.7789943302e-02 8.2260000000e+03 3.8822319640e+00 9.9816154127e-01
+ 34 -1.1567103552e+01 1.3410384968e+02 -2.0221855860e+01 8.6547523073e+00 -3.0525784256e+00 -1.2775667455e+01 -5.3844972530e+00 9.9088727392e-01 -2.8070088772e+00 8.7789943302e-02 8.2170000000e+03 3.4606783160e+00 9.9832684351e-01
+ 35 -1.1567106362e+01 1.3410337313e+02 -2.0258711795e+01 8.6916054338e+00 -3.0588007076e+00 -1.2775667455e+01 -5.4008450518e+00 9.7660141900e-01 -2.8109596293e+00 8.7789943302e-02 8.2360000000e+03 3.2572919230e+00 9.9855728344e-01
+ 36 -1.1576284072e+01 1.3432198665e+02 -2.0231613349e+01 8.6553292771e+00 -3.0642682367e+00 -1.2775667455e+01 -5.3732257946e+00 9.8154813734e-01 -2.8174334415e+00 8.7789943302e-02 8.2480000000e+03 3.5307142320e+00 9.9871102754e-01
+ 37 -1.1578265145e+01 1.3435253866e+02 -2.0247727010e+01 8.6694618652e+00 -3.0723405034e+00 -1.2775667455e+01 -5.3739449442e+00 9.7422589245e-01 -2.8282134955e+00 8.7789943302e-02 8.2510000000e+03 3.6607157820e+00 9.9821298764e-01
+ 38 -1.1581524674e+01 1.3441052221e+02 -2.0281349498e+01 8.6998248243e+00 -3.0737773477e+00 -1.2775667455e+01 -5.3986501807e+00 9.6674548550e-01 -2.8333722638e+00 8.7789943302e-02 8.2500000000e+03 4.1530766610e+00 9.9887838002e-01
+ 39 -1.1580734643e+01 1.3439167787e+02 -2.0328832124e+01 8.7480974809e+00 -3.0848367824e+00 -1.2775667455e+01 -5.4247037778e+00 9.5637589112e-01 -2.8459892840e+00 8.7789943302e-02 8.2580000000e+03 3.8256166670e+00 9.9848631630e-01
+ 40 -1.1570850386e+01 1.3417068986e+02 -2.0240347371e+01 8.6694969851e+00 -3.0772154709e+00 -1.2775667455e+01 -5.3859468696e+00 9.9848242485e-01 -2.8358094193e+00 8.7789943302e-02 8.2550000000e+03 4.1630579110e+00 9.9863751968e-01
+ 41 -1.1583545955e+01 1.3447269179e+02 -2.0146156976e+01 8.5626110214e+00 -3.0969048047e+00 -1.2775667455e+01 -5.2686684127e+00 9.9508369632e-01 -2.8567295023e+00 8.7789943302e-02 8.2610000000e+03 3.4814631640e+00 9.9838035844e-01
+ 42 -1.1584140410e+01 1.3445995735e+02 -2.0146626498e+01 8.5624860880e+00 -3.0965333015e+00 -1.2775667455e+01 -5.2565555513e+00 9.8212980953e-01 -2.8585305289e+00 8.7789943302e-02 8.2530000000e+03 3.9842860650e+00 9.9851658997e-01
+ 43 -1.1582997804e+01 1.3443527764e+02 -2.0176932933e+01 8.5939351288e+00 -3.1210946533e+00 -1.2775667455e+01 -5.2818303981e+00 1.0016595732e+00 -2.8864906488e+00 8.7789943302e-02 8.2470000000e+03 3.5819161800e+00 9.9854510184e-01
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+ 45 -1.1569645976e+01 1.3411713849e+02 -2.0140822646e+01 8.5711766702e+00 -3.0923229293e+00 -1.2775667455e+01 -5.2171756891e+00 9.4434342723e-01 -2.8573198640e+00 8.7789943302e-02 8.2290000000e+03 3.5875667460e+00 9.9829828613e-01
+ 46 -1.1575217106e+01 1.3425647759e+02 -2.0092658694e+01 8.5174415881e+00 -3.0835560579e+00 -1.2775667455e+01 -5.1888421159e+00 9.5540693435e-01 -2.8502462017e+00 8.7789943302e-02 8.2340000000e+03 3.6443773820e+00 9.9870961865e-01
+ 47 -1.1582815130e+01 1.3443325070e+02 -2.0200878214e+01 8.6180630840e+00 -3.0910728530e+00 -1.2775667455e+01 -5.2528861062e+00 9.1874819994e-01 -2.8576363990e+00 8.7789943302e-02 8.2260000000e+03 3.5593889290e+00 9.9860233350e-01
+ 48 -1.1582121580e+01 1.3442872224e+02 -2.0296508507e+01 8.7143869271e+00 -3.0912929975e+00 -1.2775667455e+01 -5.3494629346e+00 9.1991488009e-01 -2.8571962740e+00 8.7789943302e-02 8.2390000000e+03 3.6072263640e+00 9.9840599951e-01
+ 49 -1.1583016483e+01 1.3446332735e+02 -2.0270366123e+01 8.6873496396e+00 -3.1009048721e+00 -1.2775667455e+01 -5.3553684667e+00 9.6157467085e-01 -2.8677489379e+00 8.7789943302e-02 8.2630000000e+03 3.5785379970e+00 9.9848576620e-01
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+ 176 -1.1597011454e+01 1.3478198566e+02 -2.0386560481e+01 8.7895490270e+00 -3.0420546210e+00 -1.2775667455e+01 -5.5485731236e+00 9.7973471808e-01 -2.8090510796e+00 8.7789943302e-02 8.3070000000e+03 4.1402822880e+00 9.9834536703e-01
+ 177 -1.1601701162e+01 1.3489698510e+02 -2.0416300973e+01 8.8145998110e+00 -3.0479536365e+00 -1.2775667455e+01 -5.5498834381e+00 9.5720355686e-01 -2.8162722922e+00 8.7789943302e-02 8.2840000000e+03 3.4611637870e+00 9.9841676719e-01
+ 178 -1.1602314944e+01 1.3490184381e+02 -2.0310155707e+01 8.7078407630e+00 -3.0479427817e+00 -1.2775667455e+01 -5.5193396521e+00 1.0327941814e+00 -2.8120401841e+00 8.7789943302e-02 8.2950000000e+03 3.7664713680e+00 9.9841657619e-01
+ 179 -1.1592854423e+01 1.3469017371e+02 -2.0279455797e+01 8.6866013734e+00 -3.0658417360e+00 -1.2775667455e+01 -5.4478499933e+00 1.0099033877e+00 -2.8291442674e+00 8.7789943302e-02 8.3140000000e+03 4.6688210200e+00 9.9842057762e-01
+ 180 -1.1610247428e+01 1.3509190791e+02 -2.0229324083e+01 8.6190766549e+00 -3.0750548922e+00 -1.2775667455e+01 -5.4192618320e+00 1.0406600962e+00 -2.8407301884e+00 8.7789943302e-02 8.2950000000e+03 4.2502338420e+00 9.9859973500e-01
+ 181 -1.1614819833e+01 1.3523071022e+02 -2.0257297065e+01 8.6424772315e+00 -3.0555793746e+00 -1.2775667455e+01 -5.5140523464e+00 1.0880021110e+00 -2.8235279474e+00 8.7789943302e-02 8.3130000000e+03 4.2666420460e+00 9.9849452005e-01
+ 182 -1.1615000299e+01 1.3521738139e+02 -2.0305240995e+01 8.6902406966e+00 -3.0563667101e+00 -1.2775667455e+01 -5.5621173915e+00 1.0889105615e+00 -2.8265560784e+00 8.7789943302e-02 8.3430000000e+03 5.1230787120e+00 9.9842607027e-01
+ 183 -1.1615805768e+01 1.3521521356e+02 -2.0206427486e+01 8.5906217173e+00 -3.0560874448e+00 -1.2775667455e+01 -5.5188486947e+00 1.1441761089e+00 -2.8252547499e+00 8.7789943302e-02 8.3390000000e+03 5.1676894040e+00 9.9844199425e-01
+ 184 -1.1616119815e+01 1.3520922420e+02 -2.0227591370e+01 8.6114715555e+00 -3.0670326347e+00 -1.2775667455e+01 -5.4847854323e+00 1.0998941519e+00 -2.8347394351e+00 8.7789943302e-02 8.3160000000e+03 5.0581596210e+00 9.9824155344e-01
+ 185 -1.1616660989e+01 1.3523965025e+02 -2.0296059959e+01 8.6793989690e+00 -3.0669574383e+00 -1.2775667455e+01 -5.5200433647e+00 1.0666082995e+00 -2.8356437141e+00 8.7789943302e-02 8.3150000000e+03 3.8670421910e+00 9.9839204136e-01
+ 186 -1.1607268839e+01 1.3502587448e+02 -2.0273919410e+01 8.6666505712e+00 -3.0841574945e+00 -1.2775667455e+01 -5.4867782425e+00 1.0726837819e+00 -2.8517063500e+00 8.7789943302e-02 8.3170000000e+03 3.8374987390e+00 9.9845140726e-01
+ 187 -1.1609952294e+01 1.3507324223e+02 -2.0252563270e+01 8.6426109758e+00 -3.0733042273e+00 -1.2775667455e+01 -5.4999027368e+00 1.0963111492e+00 -2.8400984559e+00 8.7789943302e-02 8.3150000000e+03 3.8196570030e+00 9.9861728989e-01
+ 188 -1.1609102366e+01 1.3504099464e+02 -2.0260140986e+01 8.6510386204e+00 -3.0742252745e+00 -1.2775667455e+01 -5.4947569437e+00 1.0845086872e+00 -2.8414697606e+00 8.7789943302e-02 8.3230000000e+03 3.4120218870e+00 9.9855786564e-01
+ 189 -1.1599836588e+01 1.3481998543e+02 -2.0284509213e+01 8.6846726258e+00 -3.0698003917e+00 -1.2775667455e+01 -5.4864945878e+00 1.0474532211e+00 -2.8359197285e+00 8.7789943302e-02 8.3190000000e+03 3.5899666490e+00 9.9831710542e-01
+ 190 -1.1602410569e+01 1.3489679408e+02 -2.0277341945e+01 8.6749313760e+00 -3.0682049634e+00 -1.2775667455e+01 -5.4876043329e+00 1.0541348067e+00 -2.8344310147e+00 8.7789943302e-02 8.3000000000e+03 3.6201122570e+00 9.9854038762e-01
+ 191 -1.1597116149e+01 1.3483639295e+02 -2.0278413391e+01 8.6812972422e+00 -3.0601912115e+00 -1.2775667455e+01 -5.5103544486e+00 1.0677997243e+00 -2.8237967640e+00 8.7789943302e-02 8.2990000000e+03 3.6288307390e+00 9.9846348518e-01
+ 192 -1.1597310696e+01 1.3478435986e+02 -2.0309619233e+01 8.7123085373e+00 -3.0272088927e+00 -1.2775667455e+01 -5.5874926598e+00 1.0807497742e+00 -2.7889472924e+00 8.7789943302e-02 8.2730000000e+03 3.8097318680e+00 9.9842976205e-01
+ 193 -1.1600014421e+01 1.3483908724e+02 -2.0333670417e+01 8.7336559967e+00 -3.0081070487e+00 -1.2775667455e+01 -5.6324745555e+00 1.0825786420e+00 -2.7673346527e+00 8.7789943302e-02 8.2720000000e+03 3.3503134500e+00 9.9821666062e-01
+ 194 -1.1586201440e+01 1.3451330099e+02 -2.0363853475e+01 8.7776520352e+00 -3.0504014671e+00 -1.2775667455e+01 -5.5681536130e+00 1.0303690599e+00 -2.8099115598e+00 8.7789943302e-02 8.2710000000e+03 3.4226717280e+00 9.9862554374e-01
+ 195 -1.1586560181e+01 1.3453405105e+02 -2.0438074489e+01 8.8515143085e+00 -3.0665137297e+00 -1.2775667455e+01 -5.5805849095e+00 9.8469160482e-01 -2.8286324991e+00 8.7789943302e-02 8.2620000000e+03 3.3146282500e+00 9.9844109456e-01
+ 196 -1.1607786431e+01 1.3501833330e+02 -2.0396556726e+01 8.7887702946e+00 -3.0730409909e+00 -1.2775667455e+01 -5.5872463992e+00 1.0393981195e+00 -2.8366689211e+00 8.7789943302e-02 8.2660000000e+03 3.5639502630e+00 9.9854844563e-01
+ 197 -1.1611961505e+01 1.3513943292e+02 -2.0353537337e+01 8.7415758317e+00 -3.0789072515e+00 -1.2775667455e+01 -5.5276705501e+00 1.0287079196e+00 -2.8440692052e+00 8.7789943302e-02 8.2680000000e+03 3.5066365240e+00 9.9836700133e-01
+ 198 -1.1613275470e+01 1.3515187333e+02 -2.0318465780e+01 8.7051903106e+00 -3.0657985237e+00 -1.2775667455e+01 -5.4886896121e+00 1.0116898106e+00 -2.8314280990e+00 8.7789943302e-02 8.2610000000e+03 3.3116829140e+00 9.9830508475e-01
+ 199 -1.1619328081e+01 1.3531175589e+02 -2.0339731366e+01 8.7204032851e+00 -3.0660714323e+00 -1.2775667455e+01 -5.5137942785e+00 1.0158017997e+00 -2.8311768561e+00 8.7789943302e-02 8.2750000000e+03 3.7428419050e+00 9.9827773749e-01
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g002.twistnum_2.in.g002.qmc b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g002.twistnum_2.in.g002.qmc
new file mode 100644
index 0000000000..fcb8eef665
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g002.twistnum_2.in.g002.qmc
@@ -0,0 +1,592 @@
+ Input file(s): dmc.g000.twistnum_0.in.xml dmc.g001.twistnum_1.in.xml dmc.g002.twistnum_2.in.xml dmc.g003.twistnum_3.in.xml
+
+=====================================================
+ QMCPACK 3.11.9
+
+ (c) Copyright 2003- QMCPACK developers
+
+ Please cite:
+ J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
+ https://doi.org/10.1088/1361-648X/aab9c3
+
+ Git branch: develop
+ Last git commit: 3f2d934734d48fba2af177e61e6b39d844e0bf1b
+ Last git commit date: Wed Dec 1 21:17:16 2021 -0600
+ Last git commit subject: Merge pull request #3635 from QMCPACK/fix_He_test
+=====================================================
+ Global options
+
+ Total number of MPI ranks = 4
+ Number of MPI groups = 4
+ MPI group ID = 2
+ Number of ranks in group = 1
+ MPI ranks per node = 4
+ OMP 1st level threads = 8
+ OMP nested threading disabled or only 1 thread on the 2nd level
+
+ Precision used in this calculation, see definitions in the manual:
+ Base precision = double
+ Full precision = double
+
+ CPU only build
+ Timer build option is enabled. Current timer level is coarse
+
+ Input XML = dmc.g002.twistnum_2.in.xml
+
+ Project = dmc
+ date = 2021-12-17 13:12:37 EST
+ host = WorkshopVBX
+
+ hamiltonian has MPC. Will read density if it is found.
+
+
+ Random Number
+ -------------
+ Offset for the random number seeds based on time: 789
+
+ Range of prime numbers to use as seeds over processors and threads = 6067-6323
+
+
+ Lattice
+ -------
+ Simulation cell radius = 1.947495 bohr
+ Wigner-Seitz cell radius = 2.385185 bohr
+
+ Lattice (bohr): 3.3731611500 3.3731611500 -0.0000000000
+ 0.0000000000 3.3731611500 3.3731611500
+ 3.3731611500 0.0000000000 3.3731611500
+
+ Boundary Conditions: p p p
+
+ Volume (bohr^3) = 76.7611133056
+
+ Reciprocal vectors without 2*pi.
+ g_1 = 0.1482289098 0.1482289098 -0.1482289098
+ g_2 = -0.1482289098 0.1482289098 0.1482289098
+ g_3 = 0.1482289098 -0.1482289098 0.1482289098
+
+ Metric tensor in real-space.
+ h_1 = 22.7564322877 11.3782161439 11.3782161439
+ h_2 = 11.3782161439 22.7564322877 11.3782161439
+ h_3 = 11.3782161439 11.3782161439 22.7564322877
+
+ Metric tensor in g-space.
+ h_1 = 2.6022368383 -0.8674122794 -0.8674122794
+ h_2 = -0.8674122794 2.6022368383 -0.8674122794
+ h_3 = -0.8674122794 -0.8674122794 2.6022368383
+
+ Particle Set
+ ------------
+ Name: e Offload :
+
+ Initializing the lattice by the global supercell
+ All the species have the same mass 1.0000000000
+ Long-range breakup parameters:
+ rc*kc = 15.0000000000; rc = 1.9474954980; kc = 7.7022000901; tol = 0.0003000000
+
+ Creating Structure Factor for periodic systems 7.7022000901
+ KContainer initialised with cutoff 7.7022000901
+ # of K-shell = 25
+ # of K points = 608
+
+ Particle set size: 8
+
+
+ Particle Set
+ ------------
+ Name: ion0 Offload :
+
+ Initializing the lattice by the global supercell
+ All the species have the same mass 21894.7135906000
+ Long-range breakup parameters:
+ rc*kc = 15.0000000000; rc = 1.9474954980; kc = 7.7022000901; tol = 0.0003000000
+
+ Creating Structure Factor for periodic systems 7.7022000901
+ KContainer initialised with cutoff 7.7022000901
+ # of K-shell = 25
+ # of K points = 608
+
+ Particle set size: 2
+
+
+ Many-body wavefunction
+ -------------------
+ Name: psi0 Tasking: no
+
+
+ Single particle orbitals (SPO) collection
+ -----------------------------------------
+ Name: bspline Type input: bspline
+
+ Created SPOSet builder named 'bspline' of type bspline
+
+ Single particle orbitals (SPO)
+ ------------------------------
+ Name: spo_ud Type: spline Builder class name: EinsplineSetBuilder
+
+ TileMatrix =
+ [ 1 0 0
+ 0 1 0
+ 0 0 1 ]
+ Reading 4 orbitals from HDF5 file.
+ HDF5 orbital file version 2.1.0
+ Reading orbital file in ESHDF format.
+ ESHDF orbital file version 2.1.0
+ Lattice =
+ [ 3.373161 3.373161 0.000000
+ 0.000000 3.373161 3.373161
+ 3.373161 0.000000 3.373161 ]
+ SuperLattice =
+ [ 3.373161 3.373161 0.000000
+ 0.000000 3.373161 3.373161
+ 3.373161 0.000000 3.373161 ]
+bands=4, elecs=8, spins=1, twists=4, muffin tins=0, core states=0
+atomic orbital=0
+Atom type(0) = 6
+Atom type(1) = 6
+ Read 29363 density G-vectors.
+ EinsplineSetBuilder found density in the HDF5 file.
+ Read 0 VHXC G-vectors.
+TIMER EinsplineSetBuilder::ReadOrbitalInfo 0.0255533920
+TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.0000005900
+Found 4 distinct supercell twists.
+number of things
+4
+4
+Super twist #0: [ 0.00000 0.00000 0.00000 ]
+Super twist #1: [ 0.50000 0.00000 0.00000 ]
+Super twist #2: [ 0.00000 0.50000 0.00000 ]
+Super twist #3: [ 0.50000 0.50000 0.00000 ]
+ Using supercell twist 2: [ 0.00000 0.50000 0.00000]
+4 complex-valued orbitals supplied by h5 can be expanded up to 4 SPOs.
+Sorting the bands now:
+We will read 4 distinct complex-valued orbitals from h5.
+There are 0 core states and 4 valence states.
+ Using complex valued spline SPOs with complex single precision storage (C2C).
+ Running on CPU.
+BandInfoGroup::selectBands bigspace has 4 distinct orbitals
+BandInfoGroup::selectBands using distinct orbitals [0,4)
+ Number of distinct bands 4
+ First Band index 0
+ First SPO index 0
+ Size of SPOs 4
+ ClassName = SplineC2C
+ Using complex einspline table
+NumDistinctOrbitals 4 numOrbs = 4
+B-spline mesh factor is 1.0000000000
+B-spline mesh size is (44, 44, 40)
+Maxmimum number of Gvecs 3992
+ Using meshsize= 44 44 40
+ vs input meshsize= 44 44 40
+MEMORY 2 MB allocated for the coefficients in 3D spline orbital representation
+Start transforming plane waves to 3D B-Splines.
+ Time to gather the table = 0.0000049750
+ Time to bcast the table = 0.0000002280
+ SplineSetReader initialize_spline_pio 0.4358357950 sec
+Time spent in creating B-spline SPOs 0.4434266620sec
+
+ Single Slater determinant
+ -------------------------
+
+ Determinant
+ -----------
+ Name: updet Spin group: 0 SPO name: spo_ud
+
+ Setting delay_rank to default value 1
+ Using rank-1 Sherman-Morrison Fahy update (SM1)
+ Running on CPU.
+
+
+ Determinant
+ -----------
+ Name: downdet Spin group: 1 SPO name: spo_ud
+
+ Setting delay_rank to default value 1
+ Using rank-1 Sherman-Morrison Fahy update (SM1)
+ Running on CPU.
+
+ Added a fermionic WaveFunctionComponent SlaterDet
+
+ Jastrow
+ -------
+ Name: J2 Type: Two-Body Function: bspline
+
+ Radial function for species: u - u
+ Number of parameters: 8
+ Cusp: -0.2500000000
+ Cutoff radius: 2.3851851232
+
+ Name Value Type Recompute Use Index
+ ---- ---------------------------- ---- --------- --- -----
+ uu_0 (2.576630e-01,0.000000e+00) 1 1 ON 0
+ uu_1 (1.796686e-01,0.000000e+00) 1 1 ON 1
+ uu_2 (1.326654e-01,0.000000e+00) 1 1 ON 2
+ uu_3 (9.407181e-02,0.000000e+00) 1 1 ON 3
+ uu_4 (6.267013e-02,0.000000e+00) 1 1 ON 4
+ uu_5 (3.899100e-02,0.000000e+00) 1 1 ON 5
+ uu_6 (2.070236e-02,0.000000e+00) 1 1 ON 6
+ uu_7 (9.229776e-03,0.000000e+00) 1 1 ON 7
+
+ Radial function for species: u - d
+ Number of parameters: 8
+ Cusp: -0.5
+ Cutoff radius: 2.38519
+
+ Name Value Type Recompute Use Index
+ ---- ---------------------------- ---- --------- --- -----
+ ud_0 (4.385892e-01,0.000000e+00) 1 1 ON 0
+ ud_1 (3.212399e-01,0.000000e+00) 1 1 ON 1
+ ud_2 (2.275448e-01,0.000000e+00) 1 1 ON 2
+ ud_3 (1.558506e-01,0.000000e+00) 1 1 ON 3
+ ud_4 (1.009589e-01,0.000000e+00) 1 1 ON 4
+ ud_5 (6.108434e-02,0.000000e+00) 1 1 ON 5
+ ud_6 (3.154274e-02,0.000000e+00) 1 1 ON 6
+ ud_7 (1.389486e-02,0.000000e+00) 1 1 ON 7
+
+ QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
+
+ Hamiltonian and observables
+ ---------------------------
+ Name: h0
+
+
+ Creating CoulombHandler with the Esler Optimized Breakup.
+ KContainer initialised with cutoff 44.3528
+ # of K-shell = 759
+ # of K points = 113394
+
+ NUMBER OF OPT_BREAK KVECS = 37906580313
+ finding kc: 7.7022 , 7.7022
+ LRBreakp parameter Kc =7.7022
+ Continuum approximation in k = [44.3528,3080.88)
+
+ LR Breakup chi^2 = 1.13641e-15
+ PBCAA self-interaction term -6.2993
+ PBCAA total constant -6.9387
+ Maximum K shell 24
+ Number of k vectors 608
+ Fixed Coulomb potential for e
+ e-e Madelung Const. =-0.32981
+ Vtot =0
+ QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
+QMCHamiltonian::addOperatorType added type coulomb named ElecElec
+ Clone CoulombHandler.
+ PBCAA self-interaction term -25.197
+ PBCAA total constant -25.837
+Checking ion-ion Ewald energy against reference...
+ Check passed.
+ Maximum K shell 24
+ Number of k vectors 608
+ Fixed Coulomb potential for ion0
+ e-e Madelung Const. =-0.32981
+ Vtot =-12.776
+ QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
+QMCHamiltonian::addOperatorType added type coulomb named IonIon
+
+ ECPotential builder for pseudopotential
+
+ Adding pseudopotential for C
+ Linear grid ri=0 rf=10 npts = 10001
+ ECPComponentBuilder::buildSemiLocalAndLocal
+WARNING Nrule was not determined from qmcpack input or pseudopotential file. Setting sensible default.
+ Assuming Hartree unit
+ Number of angular momentum channels 2
+ Maximum angular momentum channel 1
+ Creating a Linear Grid Rmax=1.7
+ Using global grid with delta = 0.001
+ Making L=1 a local potential with a radial cutoff of 9.999
+ Quadrature Nrule: 4
+ Non-local pseudopotential parameters
+ Maximum angular mementum = 0
+ Number of non-local channels = 1
+ l(0)=0
+ Cutoff radius = 1.7
+ Spherical grids and weights:
+ 1 0 0 0.08333333333
+ -1 1.224646799e-16 0 0.08333333333
+ 0.4472135955 0.894427191 0 0.08333333333
+ -0.4472135955 0.7236067977 0.5257311121 0.08333333333
+ 0.4472135955 0.2763932023 0.8506508084 0.08333333333
+ -0.4472135955 -0.2763932023 0.8506508084 0.08333333333
+ 0.4472135955 -0.7236067977 0.5257311121 0.08333333333
+ -0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
+ 0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
+ -0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
+ 0.4472135955 0.2763932023 -0.8506508084 0.08333333333
+ -0.4472135955 0.7236067977 -0.5257311121 0.08333333333
+ Maximum cutoff radius 1.7
+ Clone CoulombHandler.
+ Constant of PBCAB 1.278730019
+ Rcut 1.947495498
+ Maximum K shell 24
+ Number of k vectors 608
+ CoulombPBCAB::add
+ Setting a linear grid=[0,1.947495498) number of grid =1948
+ Creating the short-range pseudopotential for species 0
+ QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
+
+ Using NonLocalECP potential
+ Maximum grid on a sphere for NonLocalECPotential: 12
+ QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian
+QMCHamiltonian::addOperatorType added type pseudo named PseudoPot
+
+ === Initializing MPC interaction ===
+ Using 609 G-vectors for MPC interaction.
+ Using real-space box of size [20,20,20] for MPC spline.
+ Linear extrap = 4.733389420197e-01
+ Quadratic extrap = 4.733389419372e-01
+ Worst MPC discrepancy:
+ Linear Extrap : -9.98876324296009e-05
+ Quadratic Extrap: -9.98878520817298e-05
+ Constant potential = 1.836620918964e+01
+ === MPC interaction initialized ===
+
+ QMCHamiltonian::addOperator MPC to auxH
+QMCHamiltonian::addOperatorType added type MPC named MPC
+ Adding SpinDensity
+ QMCHamiltonian::addOperator SpinDensity to auxH
+QMCHamiltonian::addOperatorType added type spindensity named SpinDensity
+ QMCHamiltonian::addOperator KEcorr to auxH
+QMCHamiltonian::addOperatorType added type chiesa named KEcorr
+
+ QMCHamiltonian::add2WalkerProperty added
+ 7 to P::PropertyList
+ 54 to P::Collectables
+ starting Index of the observables in P::PropertyList = 9
+ParticleSetPool::randomize 0 ParticleSets.
+ Initialization Execution time = 2.6807e+00 secs
+=========================================================
+ Summary of QMC systems
+=========================================================
+ParticleSetPool has:
+
+ ParticleSet 'e' contains 8 particles : u(4) d(4)
+
+ u 4.5959016652e+00 5.3020495529e+00 5.2694187045e+00
+ u 1.4388255263e+00 3.8687752405e+00 2.7869721032e+00
+ u 3.5671701856e+00 5.8466371461e+00 3.4186857494e+00
+ u 6.1992757415e+00 5.5123725562e+00 5.0252887408e+00
+ d 4.2050521527e+00 3.8550613409e+00 4.2822749470e+00
+ d 3.4241119858e+00 1.7662236108e+00 2.7399909240e+00
+ d 4.6962786508e+00 3.0805528312e+00 4.4830095996e+00
+ d 2.0451959282e+00 3.0855684703e+00 3.7040130731e+00
+
+ Distance table for similar particles (A-A):
+ source/target: e
+ Using structure-of-arrays (SoA) data layout
+ Distance computations use general periodic cell in 3D with corner image checks.
+
+ Distance table for dissimilar particles (A-B):
+ source: ion0 target: e
+ Using structure-of-arrays (SoA) data layout
+ Distance computations use general periodic cell in 3D with corner image checks.
+
+
+ ParticleSet 'ion0' contains 2 particles : C(2)
+
+ C 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
+ C 1.6865805800e+00 1.6865805800e+00 1.6865805700e+00
+
+ Distance table for similar particles (A-A):
+ source/target: ion0
+ Using structure-of-arrays (SoA) data layout
+ Distance computations use general periodic cell in 3D with corner image checks.
+
+
+ Hamiltonian h0
+ Kinetic Kinetic energy
+ ElecElec CoulombPBCAA potential: e_e
+ IonIon CoulombPBCAA potential: ion0_ion0
+ LocalECP CoulombPBCAB potential source: ion0
+ NonLocalECP NonLocalECPotential: ion0
+
+
+=========================================================
+ Start VMC
+ File Root dmc.g002.s000 append = no
+=========================================================
+Resetting walkers
+ Adding 8 walkers to 0 existing sets
+ Total number of walkers: 8.0000000000e+00
+ Total weight: 8.0000000000e+00
+ Resetting Properties of the walkers 1 x 16
+
+
+ qmc_counter=0 my_counter=0
+ time step = 3.0000000000e-01
+ blocks = 10
+ steps = 26
+ substeps = 3
+ current = 0
+ target samples = 2.0480000000e+03
+ walkers/mpi = 8
+
+ stepsbetweensamples = 1
+10
+0
+100
+100
+0
+2.5600000000e+02
+360000
+360000
+0
+1
+0
+1
+2.0480000000e+03
+2.5600000000e+02
+1.0000000000e+00
+26
+1
+0
+0
+3
+3
+3.0000000000e-01
+3.0000000000e-01
+3.0000000000e-01
+yes
+yes
+8
+8
+8
+ DumpConfig==false Nothing (configurations, state) will be saved.
+ Walker Samples are dumped every 1 steps.
+
+ Set drift_modifier UNR parameter a = 1.0000000000e+00
+ Adding a default LocalEnergyEstimator for the MainEstimator
+ Using CollectablesEstimator for collectables, e.g. sk, gofr, density
+ CloneManager::makeClones makes 8 clones for W/Psi/H.
+ Cloning methods for both Psi and H are used
+=========================================================
+--- Memory usage report : Memory Usage before cloning ---
+=========================================================
+Available memory on node 0, free + buffers : 2226 MiB
+Memory footprint by rank 0 on node 0 : 560 MiB
+=========================================================
+========================================================
+--- Memory usage report : Memory Usage after cloning ---
+========================================================
+Available memory on node 0, free + buffers : 2223 MiB
+Memory footprint by rank 0 on node 0 : 560 MiB
+========================================================
+ Initial partition of walkers 0 1 2 3 4 5 6 7 8
+
+ Using Particle by Particle moves
+ Walker moves with drift
+ Total Sample Size =2048
+ Walker distribution on root = 0 1 2 3 4 5 6 7 8
+ Using Locality Approximation
+========================================================================
+--- Memory usage report : Memory Usage after the buffer registration ---
+========================================================================
+Available memory on node 0, free + buffers : 2217 MiB
+Memory footprint by rank 0 on node 0 : 560 MiB
+========================================================================
+ Anonymous Buffer size per walker : 20128 Bytes.
+MEMORY increase 0 MB VMC::resetRun
+====================================================
+ SimpleFixedNodeBranch::finalize after a VMC block
+ QMC counter = 0
+ time step = 0.3
+ reference energy = -11.525
+ reference variance = 0.321637
+====================================================
+ QMC Execution time = 9.6358e-01 secs
+BRANCH resetRun
+ SimpleFixedNodeBranch::resetRun detected changes in 's
+ BranchMode : 0000001100 0000001100
+ iParam (old): 8 1 0 2048 8 8 1 0
+ iParam (new): 80 1 0 2048 8 8 1 0
+ vParam (old): 3.0000000000e-01 3.0000000000e-01 -1.1524960080e+01 -1.1524960080e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 3.2163736780e-01 -1.1524960080e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00
+ vParam (new): 5.0000000000e-03 3.0000000000e-01 -1.1524960080e+01 -1.1524960080e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 3.2163736780e-01 -1.1524960080e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00
+
+=========================================================
+ Start DMC
+ File Root dmc.g002.s001 append = no
+=========================================================
+Using existing walkers
+ Resetting Properties of the walkers 1 x 16
+ Set drift_modifier UNR parameter a = 1.0000000000e+00
+ Cannot make clones again. Use existing 8 clones
+ Total number of walkers: 2.0480000000e+03
+ Total weight: 2.0480000000e+03
+ Creating WalkerController: target number of walkers = 2048
+ Using WalkerControlBase for dynamic population control.
+ START ALL OVER
+ WalkerControlBase parameters
+ maxCopy = 2
+ Max Walkers per MPI rank 4097
+ Min Walkers per MPI rank 410
+ Using non-blocking send/recv
+ QMC counter = 1
+ time step = 5.0000000000e-03
+ effective time step = 5.0000000000e-03
+ trial energy = -1.1524960080e+01
+ reference energy = -1.1524960080e+01
+ Feedback = 1.0000000000e+00
+ reference variance = 3.2163736780e-01
+ target walkers = 2048
+ branching cutoff scheme classic
+ branch cutoff = 5.0000000000e+01 7.5000000000e+01
+ Max and minimum walkers per node= 4097 410
+ QMC Status (BranchMode) = 0000001101
+Using DMCUpdatePbyPWithRejectionFast
+ Initial partition of walkers on a node: 0 256 512 768 1024 1280 1536 1792 2048
+ Updates by particle-by-particle moves
+ DMC moves are rejected when a node crossing is detected
+ Using Locality Approximation
+========================================================================
+--- Memory usage report : Memory Usage after the buffer registration ---
+========================================================================
+Available memory on node 0, free + buffers : 1925 MiB
+Memory footprint by rank 0 on node 0 : 560 MiB
+========================================================================
+SimpleFixedNodeBranch::checkParameters
+ Average Energy of a population = -11.525
+ Energy Variance = 0.321637
+
+ Fluctuating population
+ Persistent walkers are killed after 1 MC sweeps
+ BranchInterval = 1
+ Steps per block = 4
+ Number of blocks = 200
+
+ DMC Engine Initialization = 7.8856388300e-01 secs
+
+ Warmup is completed after 80
+
+ TauEff = 4.9872606225e-03
+ TauEff/Tau = 9.9745212451e-01
+ Etrial = -1.1277850870e+01
+ Running average of energy = -1.1565751063e+01
+ Variance = 3.1340475319e-01
+branch cutoff = 1.0000000000e+01 1.5000000000e+01
+====================================================
+ SimpleFixedNodeBranch::finalize after a DMC block
+ QMC counter = 1
+ time step = 0.005
+ effective time step = 0.00498697
+ trial energy = -11.6007
+ reference energy = -11.5905
+ reference variance = 0.313405
+ target walkers = 2048
+ branch cutoff = 10 15
+ Max and minimum walkers per node= 4097 410
+ Feedback = 1
+ QMC Status (BranchMode) = 0000001111
+====================================================
+ QMC Execution time = 7.2248e+02 secs
+ Total Execution time = 7.2345e+02 secs
+
+=========================================================
+ A new xml input file : dmc.g002.s001.cont.xml
+
+Use --enable-timers= command line option to increase or decrease level of timing information
+Stack timer profile
+Timer Inclusive_time Exclusive_time Calls Time_per_call
+Total 726.2172 0.0002 1 726.217248868
+ DMC 722.4805 722.4805 1 722.480525862
+ Startup 2.7722 2.7722 1 2.772221866
+ VMC 0.9643 0.9643 1 0.964337027
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g002.twistnum_2.in.xml b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g002.twistnum_2.in.xml
new file mode 100644
index 0000000000..d138cc1a40
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g002.twistnum_2.in.xml
@@ -0,0 +1,95 @@
+
+
+
+
+
+
+
+
+ 3.37316115 3.37316115 -0.00000000
+ 0.00000000 3.37316115 3.37316115
+ 3.37316115 0.00000000 3.37316115
+
+
+ p p p
+
+ 15
+
+
+
+ -1
+ 1.0
+
+
+ -1
+ 1.0
+
+
+
+
+ 4
+ 4
+ 6
+ 21894.7135906
+
+ 0.00000000 0.00000000 0.00000000
+ 1.68658058 1.68658058 1.68658057
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+0.2576630369 0.1796686015 0.1326653657 0.09407180823 0.06267013118 0.03899100023
+0.02070235604 0.009229775746
+
+
+
+
+0.4385891515 0.3212399072 0.2275448261 0.1558506324 0.1009589176 0.06108433554
+0.03154274436 0.01389485975
+
+
+
+
+
+
+
+
+
+
+
+
+
+ 3 3 3
+
+
+
+
+
+
+ 1
+ 8
+ 10
+ 16
+ 3
+ 0.3
+ 2048
+
+
+ 80
+ 200
+ 4
+ 0.005
+
+
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g003.s000.scalar.dat b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g003.s000.scalar.dat
new file mode 100644
index 0000000000..293a3cc6fa
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g003.s000.scalar.dat
@@ -0,0 +1,11 @@
+# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP MPC KEcorr BlockWeight BlockCPU AcceptRatio
+ 0 -1.1795728165e+01 1.3940737164e+02 -1.9395161342e+01 7.5994331772e+00 -3.1999605315e+00 -1.2775667455e+01 -4.4848148428e+00 1.0652814875e+00 -2.9438581410e+00 8.7789943302e-02 2.0800000000e+02 5.8420930750e-02 8.2732371795e-01
+ 1 -1.1808516386e+01 1.3973273773e+02 -1.9498372509e+01 7.6898561230e+00 -3.0913449893e+00 -1.2775667455e+01 -4.7701236496e+00 1.1387635845e+00 -2.8543047472e+00 8.7789943302e-02 2.0800000000e+02 4.4303792750e-02 8.3373397436e-01
+ 2 -1.1841834279e+01 1.4054229055e+02 -1.9945936135e+01 8.1041018554e+00 -3.1640524270e+00 -1.2775667455e+01 -5.2195561992e+00 1.2133399464e+00 -2.9293478733e+00 8.7789943302e-02 2.0800000000e+02 4.3222108750e-02 8.2191506410e-01
+ 3 -1.1884883676e+01 1.4157472551e+02 -2.0030691210e+01 8.1458075339e+00 -3.1583964757e+00 -1.2775667455e+01 -5.1751402375e+00 1.0785129578e+00 -2.9234280188e+00 8.7789943302e-02 2.0800000000e+02 4.2615701125e-02 8.2471955128e-01
+ 4 -1.1898446622e+01 1.4177831862e+02 -1.9673023529e+01 7.7745769067e+00 -3.1838801523e+00 -1.2775667455e+01 -4.8863570225e+00 1.1728811010e+00 -2.9682785517e+00 8.7789943302e-02 2.0800000000e+02 4.0249537500e-02 8.1931089744e-01
+ 5 -1.1787191310e+01 1.3922300539e+02 -1.9605437243e+01 7.8182459331e+00 -3.2615675099e+00 -1.2775667455e+01 -4.8500104916e+00 1.2818082136e+00 -3.0125328488e+00 8.7789943302e-02 2.0800000000e+02 6.4090414500e-02 8.2992788462e-01
+ 6 -1.1816104318e+01 1.3993214516e+02 -2.0166236797e+01 8.3501324790e+00 -3.1802822657e+00 -1.2775667455e+01 -5.2329840034e+00 1.0226969271e+00 -2.9329473925e+00 8.7789943302e-02 2.0800000000e+02 5.5910105625e-02 8.2151442308e-01
+ 7 -1.1850418170e+01 1.4066399110e+02 -1.9303887772e+01 7.4534696027e+00 -3.2216156741e+00 -1.2775667455e+01 -4.6628219504e+00 1.3562173073e+00 -2.9851249215e+00 8.7789943302e-02 2.0800000000e+02 4.8858020250e-02 8.3112980769e-01
+ 8 -1.1888457495e+01 1.4158484213e+02 -1.9608497530e+01 7.7200400353e+00 -3.0404071147e+00 -1.2775667455e+01 -4.9272601610e+00 1.1348372009e+00 -2.8058284389e+00 8.7789943302e-02 2.0800000000e+02 2.6215169125e-02 8.1450320513e-01
+ 9 -1.1848443717e+01 1.4064842156e+02 -1.9386634920e+01 7.5381912034e+00 -3.2489721020e+00 -1.2775667455e+01 -4.5110625875e+00 1.1490672245e+00 -3.0239280449e+00 8.7789943302e-02 2.0800000000e+02 3.5634125875e-02 8.2411858974e-01
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g003.s001.scalar.dat b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g003.s001.scalar.dat
new file mode 100644
index 0000000000..e4a6dbfe4e
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g003.s001.scalar.dat
@@ -0,0 +1,201 @@
+# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP MPC KEcorr BlockWeight BlockCPU AcceptRatio
+ 0 -1.1843412319e+01 1.4053270460e+02 -1.9646428922e+01 7.8030166024e+00 -3.1560047733e+00 -1.2775667455e+01 -4.8576015494e+00 1.1428448557e+00 -2.9209315785e+00 8.7789943302e-02 8.2020000000e+03 2.7573891430e+00 9.9841482746e-01
+ 1 -1.1842474783e+01 1.4053540000e+02 -1.9618924145e+01 7.7764493615e+00 -3.1449364850e+00 -1.2775667455e+01 -4.8604068268e+00 1.1620866219e+00 -2.9091103298e+00 8.7789943302e-02 8.1910000000e+03 3.1398859480e+00 9.9882478632e-01
+ 2 -1.1841168661e+01 1.4050348959e+02 -1.9649665043e+01 7.8084963813e+00 -3.1499947980e+00 -1.2775667455e+01 -4.8959200949e+00 1.1719173052e+00 -2.9159102860e+00 8.7789943302e-02 8.1840000000e+03 2.9006153640e+00 9.9867183683e-01
+ 3 -1.1842154168e+01 1.4051100814e+02 -1.9605395881e+01 7.7632417133e+00 -3.1542463193e+00 -1.2775667455e+01 -4.8514389978e+00 1.1759568911e+00 -2.9208932202e+00 8.7789943302e-02 8.1950000000e+03 3.0239096740e+00 9.9845867415e-01
+ 4 -1.1846810754e+01 1.4060616558e+02 -1.9645081024e+01 7.7982702702e+00 -3.1613657962e+00 -1.2775667455e+01 -4.8407006836e+00 1.1326529104e+00 -2.9270731066e+00 8.7789943302e-02 8.1960000000e+03 3.4780364810e+00 9.9833800927e-01
+ 5 -1.1842481034e+01 1.4051141489e+02 -1.9677069026e+01 7.8345879918e+00 -3.1498717595e+00 -1.2775667455e+01 -4.8560340651e+00 1.1045042537e+00 -2.9159596199e+00 8.7789943302e-02 8.1920000000e+03 3.4138225570e+00 9.9845886230e-01
+ 6 -1.1841021530e+01 1.4049499257e+02 -1.9677269715e+01 7.8362481854e+00 -3.1533409207e+00 -1.2775667455e+01 -4.8588560105e+00 1.1105946710e+00 -2.9186153576e+00 8.7789943302e-02 8.1890000000e+03 3.5695083870e+00 9.9870221082e-01
+ 7 -1.1842737672e+01 1.4055649158e+02 -1.9724850024e+01 7.8821123517e+00 -3.1484226606e+00 -1.2775667455e+01 -4.8499617373e+00 1.0492018292e+00 -2.9128863348e+00 8.7789943302e-02 8.1870000000e+03 3.2392512730e+00 9.9848901099e-01
+ 8 -1.1842647461e+01 1.4051627683e+02 -1.9761482279e+01 7.9188348181e+00 -3.1448425204e+00 -1.2775667455e+01 -4.8797560664e+00 1.0387837625e+00 -2.9080903504e+00 8.7789943302e-02 8.1990000000e+03 3.0440032640e+00 9.9903893093e-01
+ 9 -1.1846340915e+01 1.4060349760e+02 -1.9788782375e+01 7.9424414600e+00 -3.1471552805e+00 -1.2775667455e+01 -4.8554785363e+00 9.8951889660e-01 -2.9117704179e+00 8.7789943302e-02 8.1830000000e+03 2.9291314450e+00 9.9845829772e-01
+ 10 -1.1847333696e+01 1.4062390245e+02 -1.9755388733e+01 7.9080550372e+00 -3.1172554426e+00 -1.2775667455e+01 -4.9229151505e+00 1.0604493148e+00 -2.8814316624e+00 8.7789943302e-02 8.1950000000e+03 2.9456871430e+00 9.9859602002e-01
+ 11 -1.1856834584e+01 1.4084570931e+02 -1.9737070428e+01 7.8802358434e+00 -3.1133331368e+00 -1.2775667455e+01 -4.9762967159e+00 1.1282268800e+00 -2.8763686358e+00 8.7789943302e-02 8.1950000000e+03 3.0457979830e+00 9.9855112250e-01
+ 12 -1.1853277117e+01 1.4078146502e+02 -1.9725495106e+01 7.8722179890e+00 -3.1124172922e+00 -1.2775667455e+01 -5.0211372952e+00 1.1837269363e+00 -2.8727047908e+00 8.7789943302e-02 8.1930000000e+03 2.9705706870e+00 9.9848974860e-01
+ 13 -1.1846027960e+01 1.4061666686e+02 -1.9715518934e+01 7.8694909745e+00 -3.1217621583e+00 -1.2775667455e+01 -4.9893063295e+00 1.1712170087e+00 -2.8826392288e+00 8.7789943302e-02 8.1950000000e+03 3.3862432600e+00 9.9853569250e-01
+ 14 -1.1848934404e+01 1.4070794686e+02 -1.9747381355e+01 7.8984469514e+00 -3.1316906603e+00 -1.2775667455e+01 -4.9413639984e+00 1.1013407582e+00 -2.8940025618e+00 8.7789943302e-02 8.1930000000e+03 3.5457251920e+00 9.9845905041e-01
+ 15 -1.1853906945e+01 1.4078176264e+02 -1.9722886253e+01 7.8689793082e+00 -3.1366107138e+00 -1.2775667455e+01 -4.9023058792e+00 1.0916977947e+00 -2.9000211205e+00 8.7789943302e-02 8.1940000000e+03 3.4554272150e+00 9.9844417328e-01
+ 16 -1.1870622258e+01 1.4128582300e+02 -1.9690149895e+01 7.8195276371e+00 -3.1212287958e+00 -1.2775667455e+01 -4.9612416868e+00 1.1679880427e+00 -2.8855010054e+00 8.7789943302e-02 8.1940000000e+03 3.3850370170e+00 9.9861128067e-01
+ 17 -1.1862217084e+01 1.4100641475e+02 -1.9722724217e+01 7.8605071328e+00 -3.1270022090e+00 -1.2775667455e+01 -4.9581000147e+00 1.1380454616e+00 -2.8885511792e+00 8.7789943302e-02 8.1970000000e+03 3.2280228690e+00 9.9864279614e-01
+ 18 -1.1853228535e+01 1.4076255288e+02 -1.9692333378e+01 7.8391048426e+00 -3.1143792297e+00 -1.2775667455e+01 -4.9574523040e+00 1.1551656111e+00 -2.8759114334e+00 8.7789943302e-02 8.1910000000e+03 3.3575048970e+00 9.9862704418e-01
+ 19 -1.1862221919e+01 1.4098296999e+02 -1.9719285471e+01 7.8570635521e+00 -3.1437361630e+00 -1.2775667455e+01 -5.0061233439e+00 1.2062414907e+00 -2.9065151188e+00 8.7789943302e-02 8.1960000000e+03 3.1310674600e+00 9.9824588164e-01
+ 20 -1.1860012824e+01 1.4095308078e+02 -1.9727195512e+01 7.8671826884e+00 -3.1556527311e+00 -1.2775667455e+01 -4.9972691147e+00 1.2013937884e+00 -2.9178659049e+00 8.7789943302e-02 8.1850000000e+03 3.3273625320e+00 9.9876343429e-01
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diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g003.twistnum_3.in.g003.qmc b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g003.twistnum_3.in.g003.qmc
new file mode 100644
index 0000000000..a026d3ae6e
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g003.twistnum_3.in.g003.qmc
@@ -0,0 +1,592 @@
+ Input file(s): dmc.g000.twistnum_0.in.xml dmc.g001.twistnum_1.in.xml dmc.g002.twistnum_2.in.xml dmc.g003.twistnum_3.in.xml
+
+=====================================================
+ QMCPACK 3.11.9
+
+ (c) Copyright 2003- QMCPACK developers
+
+ Please cite:
+ J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
+ https://doi.org/10.1088/1361-648X/aab9c3
+
+ Git branch: develop
+ Last git commit: 3f2d934734d48fba2af177e61e6b39d844e0bf1b
+ Last git commit date: Wed Dec 1 21:17:16 2021 -0600
+ Last git commit subject: Merge pull request #3635 from QMCPACK/fix_He_test
+=====================================================
+ Global options
+
+ Total number of MPI ranks = 4
+ Number of MPI groups = 4
+ MPI group ID = 3
+ Number of ranks in group = 1
+ MPI ranks per node = 4
+ OMP 1st level threads = 8
+ OMP nested threading disabled or only 1 thread on the 2nd level
+
+ Precision used in this calculation, see definitions in the manual:
+ Base precision = double
+ Full precision = double
+
+ CPU only build
+ Timer build option is enabled. Current timer level is coarse
+
+ Input XML = dmc.g003.twistnum_3.in.xml
+
+ Project = dmc
+ date = 2021-12-17 13:12:37 EST
+ host = WorkshopVBX
+
+ hamiltonian has MPC. Will read density if it is found.
+
+
+ Random Number
+ -------------
+ Offset for the random number seeds based on time: 789
+
+ Range of prime numbers to use as seeds over processors and threads = 6067-6323
+
+
+ Lattice
+ -------
+ Simulation cell radius = 1.947495 bohr
+ Wigner-Seitz cell radius = 2.385185 bohr
+
+ Lattice (bohr): 3.3731611500 3.3731611500 -0.0000000000
+ 0.0000000000 3.3731611500 3.3731611500
+ 3.3731611500 0.0000000000 3.3731611500
+
+ Boundary Conditions: p p p
+
+ Volume (bohr^3) = 76.7611133056
+
+ Reciprocal vectors without 2*pi.
+ g_1 = 0.1482289098 0.1482289098 -0.1482289098
+ g_2 = -0.1482289098 0.1482289098 0.1482289098
+ g_3 = 0.1482289098 -0.1482289098 0.1482289098
+
+ Metric tensor in real-space.
+ h_1 = 22.7564322877 11.3782161439 11.3782161439
+ h_2 = 11.3782161439 22.7564322877 11.3782161439
+ h_3 = 11.3782161439 11.3782161439 22.7564322877
+
+ Metric tensor in g-space.
+ h_1 = 2.6022368383 -0.8674122794 -0.8674122794
+ h_2 = -0.8674122794 2.6022368383 -0.8674122794
+ h_3 = -0.8674122794 -0.8674122794 2.6022368383
+
+ Particle Set
+ ------------
+ Name: e Offload :
+
+ Initializing the lattice by the global supercell
+ All the species have the same mass 1.0000000000
+ Long-range breakup parameters:
+ rc*kc = 15.0000000000; rc = 1.9474954980; kc = 7.7022000901; tol = 0.0003000000
+
+ Creating Structure Factor for periodic systems 7.7022000901
+ KContainer initialised with cutoff 7.7022000901
+ # of K-shell = 25
+ # of K points = 608
+
+ Particle set size: 8
+
+
+ Particle Set
+ ------------
+ Name: ion0 Offload :
+
+ Initializing the lattice by the global supercell
+ All the species have the same mass 21894.7135906000
+ Long-range breakup parameters:
+ rc*kc = 15.0000000000; rc = 1.9474954980; kc = 7.7022000901; tol = 0.0003000000
+
+ Creating Structure Factor for periodic systems 7.7022000901
+ KContainer initialised with cutoff 7.7022000901
+ # of K-shell = 25
+ # of K points = 608
+
+ Particle set size: 2
+
+
+ Many-body wavefunction
+ -------------------
+ Name: psi0 Tasking: no
+
+
+ Single particle orbitals (SPO) collection
+ -----------------------------------------
+ Name: bspline Type input: bspline
+
+ Created SPOSet builder named 'bspline' of type bspline
+
+ Single particle orbitals (SPO)
+ ------------------------------
+ Name: spo_ud Type: spline Builder class name: EinsplineSetBuilder
+
+ TileMatrix =
+ [ 1 0 0
+ 0 1 0
+ 0 0 1 ]
+ Reading 4 orbitals from HDF5 file.
+ HDF5 orbital file version 2.1.0
+ Reading orbital file in ESHDF format.
+ ESHDF orbital file version 2.1.0
+ Lattice =
+ [ 3.373161 3.373161 0.000000
+ 0.000000 3.373161 3.373161
+ 3.373161 0.000000 3.373161 ]
+ SuperLattice =
+ [ 3.373161 3.373161 0.000000
+ 0.000000 3.373161 3.373161
+ 3.373161 0.000000 3.373161 ]
+bands=4, elecs=8, spins=1, twists=4, muffin tins=0, core states=0
+atomic orbital=0
+Atom type(0) = 6
+Atom type(1) = 6
+ Read 29363 density G-vectors.
+ EinsplineSetBuilder found density in the HDF5 file.
+ Read 0 VHXC G-vectors.
+TIMER EinsplineSetBuilder::ReadOrbitalInfo 0.0263253990
+TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.0000005960
+Found 4 distinct supercell twists.
+number of things
+4
+4
+Super twist #0: [ 0.00000 0.00000 0.00000 ]
+Super twist #1: [ 0.50000 0.00000 0.00000 ]
+Super twist #2: [ 0.00000 0.50000 0.00000 ]
+Super twist #3: [ 0.50000 0.50000 0.00000 ]
+ Using supercell twist 3: [ 0.50000 0.50000 0.00000]
+4 complex-valued orbitals supplied by h5 can be expanded up to 4 SPOs.
+Sorting the bands now:
+We will read 4 distinct complex-valued orbitals from h5.
+There are 0 core states and 4 valence states.
+ Using complex valued spline SPOs with complex single precision storage (C2C).
+ Running on CPU.
+BandInfoGroup::selectBands bigspace has 4 distinct orbitals
+BandInfoGroup::selectBands using distinct orbitals [0,4)
+ Number of distinct bands 4
+ First Band index 0
+ First SPO index 0
+ Size of SPOs 4
+ ClassName = SplineC2C
+ Using complex einspline table
+NumDistinctOrbitals 4 numOrbs = 4
+B-spline mesh factor is 1.0000000000
+B-spline mesh size is (44, 44, 40)
+Maxmimum number of Gvecs 3992
+ Using meshsize= 44 44 40
+ vs input meshsize= 44 44 40
+MEMORY 2 MB allocated for the coefficients in 3D spline orbital representation
+Start transforming plane waves to 3D B-Splines.
+ Time to gather the table = 0.0000026530
+ Time to bcast the table = 0.0000003200
+ SplineSetReader initialize_spline_pio 0.4481646210 sec
+Time spent in creating B-spline SPOs 0.4559096400sec
+
+ Single Slater determinant
+ -------------------------
+
+ Determinant
+ -----------
+ Name: updet Spin group: 0 SPO name: spo_ud
+
+ Setting delay_rank to default value 1
+ Using rank-1 Sherman-Morrison Fahy update (SM1)
+ Running on CPU.
+
+
+ Determinant
+ -----------
+ Name: downdet Spin group: 1 SPO name: spo_ud
+
+ Setting delay_rank to default value 1
+ Using rank-1 Sherman-Morrison Fahy update (SM1)
+ Running on CPU.
+
+ Added a fermionic WaveFunctionComponent SlaterDet
+
+ Jastrow
+ -------
+ Name: J2 Type: Two-Body Function: bspline
+
+ Radial function for species: u - u
+ Number of parameters: 8
+ Cusp: -0.2500000000
+ Cutoff radius: 2.3851851232
+
+ Name Value Type Recompute Use Index
+ ---- ---------------------------- ---- --------- --- -----
+ uu_0 (2.576630e-01,0.000000e+00) 1 1 ON 0
+ uu_1 (1.796686e-01,0.000000e+00) 1 1 ON 1
+ uu_2 (1.326654e-01,0.000000e+00) 1 1 ON 2
+ uu_3 (9.407181e-02,0.000000e+00) 1 1 ON 3
+ uu_4 (6.267013e-02,0.000000e+00) 1 1 ON 4
+ uu_5 (3.899100e-02,0.000000e+00) 1 1 ON 5
+ uu_6 (2.070236e-02,0.000000e+00) 1 1 ON 6
+ uu_7 (9.229776e-03,0.000000e+00) 1 1 ON 7
+
+ Radial function for species: u - d
+ Number of parameters: 8
+ Cusp: -0.5
+ Cutoff radius: 2.38519
+
+ Name Value Type Recompute Use Index
+ ---- ---------------------------- ---- --------- --- -----
+ ud_0 (4.385892e-01,0.000000e+00) 1 1 ON 0
+ ud_1 (3.212399e-01,0.000000e+00) 1 1 ON 1
+ ud_2 (2.275448e-01,0.000000e+00) 1 1 ON 2
+ ud_3 (1.558506e-01,0.000000e+00) 1 1 ON 3
+ ud_4 (1.009589e-01,0.000000e+00) 1 1 ON 4
+ ud_5 (6.108434e-02,0.000000e+00) 1 1 ON 5
+ ud_6 (3.154274e-02,0.000000e+00) 1 1 ON 6
+ ud_7 (1.389486e-02,0.000000e+00) 1 1 ON 7
+
+ QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
+
+ Hamiltonian and observables
+ ---------------------------
+ Name: h0
+
+
+ Creating CoulombHandler with the Esler Optimized Breakup.
+ KContainer initialised with cutoff 44.3528
+ # of K-shell = 759
+ # of K points = 113394
+
+ NUMBER OF OPT_BREAK KVECS = 37906580313
+ finding kc: 7.7022 , 7.7022
+ LRBreakp parameter Kc =7.7022
+ Continuum approximation in k = [44.3528,3080.88)
+
+ LR Breakup chi^2 = 1.13641e-15
+ PBCAA self-interaction term -6.2993
+ PBCAA total constant -6.9387
+ Maximum K shell 24
+ Number of k vectors 608
+ Fixed Coulomb potential for e
+ e-e Madelung Const. =-0.32981
+ Vtot =0
+ QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
+QMCHamiltonian::addOperatorType added type coulomb named ElecElec
+ Clone CoulombHandler.
+ PBCAA self-interaction term -25.197
+ PBCAA total constant -25.837
+Checking ion-ion Ewald energy against reference...
+ Check passed.
+ Maximum K shell 24
+ Number of k vectors 608
+ Fixed Coulomb potential for ion0
+ e-e Madelung Const. =-0.32981
+ Vtot =-12.776
+ QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
+QMCHamiltonian::addOperatorType added type coulomb named IonIon
+
+ ECPotential builder for pseudopotential
+
+ Adding pseudopotential for C
+ Linear grid ri=0 rf=10 npts = 10001
+ ECPComponentBuilder::buildSemiLocalAndLocal
+WARNING Nrule was not determined from qmcpack input or pseudopotential file. Setting sensible default.
+ Assuming Hartree unit
+ Number of angular momentum channels 2
+ Maximum angular momentum channel 1
+ Creating a Linear Grid Rmax=1.7
+ Using global grid with delta = 0.001
+ Making L=1 a local potential with a radial cutoff of 9.999
+ Quadrature Nrule: 4
+ Non-local pseudopotential parameters
+ Maximum angular mementum = 0
+ Number of non-local channels = 1
+ l(0)=0
+ Cutoff radius = 1.7
+ Spherical grids and weights:
+ 1 0 0 0.08333333333
+ -1 1.224646799e-16 0 0.08333333333
+ 0.4472135955 0.894427191 0 0.08333333333
+ -0.4472135955 0.7236067977 0.5257311121 0.08333333333
+ 0.4472135955 0.2763932023 0.8506508084 0.08333333333
+ -0.4472135955 -0.2763932023 0.8506508084 0.08333333333
+ 0.4472135955 -0.7236067977 0.5257311121 0.08333333333
+ -0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
+ 0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
+ -0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
+ 0.4472135955 0.2763932023 -0.8506508084 0.08333333333
+ -0.4472135955 0.7236067977 -0.5257311121 0.08333333333
+ Maximum cutoff radius 1.7
+ Clone CoulombHandler.
+ Constant of PBCAB 1.278730019
+ Rcut 1.947495498
+ Maximum K shell 24
+ Number of k vectors 608
+ CoulombPBCAB::add
+ Setting a linear grid=[0,1.947495498) number of grid =1948
+ Creating the short-range pseudopotential for species 0
+ QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
+
+ Using NonLocalECP potential
+ Maximum grid on a sphere for NonLocalECPotential: 12
+ QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian
+QMCHamiltonian::addOperatorType added type pseudo named PseudoPot
+
+ === Initializing MPC interaction ===
+ Using 609 G-vectors for MPC interaction.
+ Using real-space box of size [20,20,20] for MPC spline.
+ Linear extrap = 4.733389420197e-01
+ Quadratic extrap = 4.733389419372e-01
+ Worst MPC discrepancy:
+ Linear Extrap : -9.98876324296009e-05
+ Quadratic Extrap: -9.98878520817298e-05
+ Constant potential = 1.836620918964e+01
+ === MPC interaction initialized ===
+
+ QMCHamiltonian::addOperator MPC to auxH
+QMCHamiltonian::addOperatorType added type MPC named MPC
+ Adding SpinDensity
+ QMCHamiltonian::addOperator SpinDensity to auxH
+QMCHamiltonian::addOperatorType added type spindensity named SpinDensity
+ QMCHamiltonian::addOperator KEcorr to auxH
+QMCHamiltonian::addOperatorType added type chiesa named KEcorr
+
+ QMCHamiltonian::add2WalkerProperty added
+ 7 to P::PropertyList
+ 54 to P::Collectables
+ starting Index of the observables in P::PropertyList = 9
+ParticleSetPool::randomize 0 ParticleSets.
+ Initialization Execution time = 2.7721e+00 secs
+=========================================================
+ Summary of QMC systems
+=========================================================
+ParticleSetPool has:
+
+ ParticleSet 'e' contains 8 particles : u(4) d(4)
+
+ u 2.7465312655e+00 4.0843595851e+00 3.6180045596e+00
+ u 3.0428030599e+00 3.0066824837e+00 2.8657845096e+00
+ u 3.0895058024e+00 3.7634226794e+00 3.5293649998e+00
+ u 1.7813535923e+00 3.4823569042e+00 4.6705715617e+00
+ d 1.8422995898e+00 3.1258694335e+00 4.6171798243e+00
+ d 4.7827460063e+00 4.3032328992e+00 4.5991285122e+00
+ d 1.8135210896e+00 2.3710213025e+00 4.0439179824e+00
+ d 4.9614063319e+00 4.6231669199e+00 5.1047450858e+00
+
+ Distance table for similar particles (A-A):
+ source/target: e
+ Using structure-of-arrays (SoA) data layout
+ Distance computations use general periodic cell in 3D with corner image checks.
+
+ Distance table for dissimilar particles (A-B):
+ source: ion0 target: e
+ Using structure-of-arrays (SoA) data layout
+ Distance computations use general periodic cell in 3D with corner image checks.
+
+
+ ParticleSet 'ion0' contains 2 particles : C(2)
+
+ C 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
+ C 1.6865805800e+00 1.6865805800e+00 1.6865805700e+00
+
+ Distance table for similar particles (A-A):
+ source/target: ion0
+ Using structure-of-arrays (SoA) data layout
+ Distance computations use general periodic cell in 3D with corner image checks.
+
+
+ Hamiltonian h0
+ Kinetic Kinetic energy
+ ElecElec CoulombPBCAA potential: e_e
+ IonIon CoulombPBCAA potential: ion0_ion0
+ LocalECP CoulombPBCAB potential source: ion0
+ NonLocalECP NonLocalECPotential: ion0
+
+
+=========================================================
+ Start VMC
+ File Root dmc.g003.s000 append = no
+=========================================================
+Resetting walkers
+ Adding 8 walkers to 0 existing sets
+ Total number of walkers: 8.0000000000e+00
+ Total weight: 8.0000000000e+00
+ Resetting Properties of the walkers 1 x 16
+
+
+ qmc_counter=0 my_counter=0
+ time step = 3.0000000000e-01
+ blocks = 10
+ steps = 26
+ substeps = 3
+ current = 0
+ target samples = 2.0480000000e+03
+ walkers/mpi = 8
+
+ stepsbetweensamples = 1
+10
+0
+100
+100
+0
+2.5600000000e+02
+360000
+360000
+0
+1
+0
+1
+2.0480000000e+03
+2.5600000000e+02
+1.0000000000e+00
+26
+1
+0
+0
+3
+3
+3.0000000000e-01
+3.0000000000e-01
+3.0000000000e-01
+yes
+yes
+8
+8
+8
+ DumpConfig==false Nothing (configurations, state) will be saved.
+ Walker Samples are dumped every 1 steps.
+
+ Set drift_modifier UNR parameter a = 1.0000000000e+00
+ Adding a default LocalEnergyEstimator for the MainEstimator
+ Using CollectablesEstimator for collectables, e.g. sk, gofr, density
+ CloneManager::makeClones makes 8 clones for W/Psi/H.
+ Cloning methods for both Psi and H are used
+=========================================================
+--- Memory usage report : Memory Usage before cloning ---
+=========================================================
+Available memory on node 0, free + buffers : 2226 MiB
+Memory footprint by rank 0 on node 0 : 560 MiB
+=========================================================
+========================================================
+--- Memory usage report : Memory Usage after cloning ---
+========================================================
+Available memory on node 0, free + buffers : 2223 MiB
+Memory footprint by rank 0 on node 0 : 560 MiB
+========================================================
+ Initial partition of walkers 0 1 2 3 4 5 6 7 8
+
+ Using Particle by Particle moves
+ Walker moves with drift
+ Total Sample Size =2048
+ Walker distribution on root = 0 1 2 3 4 5 6 7 8
+ Using Locality Approximation
+========================================================================
+--- Memory usage report : Memory Usage after the buffer registration ---
+========================================================================
+Available memory on node 0, free + buffers : 2217 MiB
+Memory footprint by rank 0 on node 0 : 560 MiB
+========================================================================
+ Anonymous Buffer size per walker : 20128 Bytes.
+MEMORY increase 0 MB VMC::resetRun
+====================================================
+ SimpleFixedNodeBranch::finalize after a VMC block
+ QMC counter = 0
+ time step = 0.3
+ reference energy = -11.842
+ reference variance = 0.275764
+====================================================
+ QMC Execution time = 1.0663e+00 secs
+BRANCH resetRun
+ SimpleFixedNodeBranch::resetRun detected changes in 's
+ BranchMode : 0000001100 0000001100
+ iParam (old): 8 1 0 2048 8 8 1 0
+ iParam (new): 80 1 0 2048 8 8 1 0
+ vParam (old): 3.0000000000e-01 3.0000000000e-01 -1.1842002414e+01 -1.1842002414e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 2.7576377214e-01 -1.1842002414e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00
+ vParam (new): 5.0000000000e-03 3.0000000000e-01 -1.1842002414e+01 -1.1842002414e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 2.7576377214e-01 -1.1842002414e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00
+
+=========================================================
+ Start DMC
+ File Root dmc.g003.s001 append = no
+=========================================================
+Using existing walkers
+ Resetting Properties of the walkers 1 x 16
+ Set drift_modifier UNR parameter a = 1.0000000000e+00
+ Cannot make clones again. Use existing 8 clones
+ Total number of walkers: 2.0480000000e+03
+ Total weight: 2.0480000000e+03
+ Creating WalkerController: target number of walkers = 2048
+ Using WalkerControlBase for dynamic population control.
+ START ALL OVER
+ WalkerControlBase parameters
+ maxCopy = 2
+ Max Walkers per MPI rank 4097
+ Min Walkers per MPI rank 410
+ Using non-blocking send/recv
+ QMC counter = 1
+ time step = 5.0000000000e-03
+ effective time step = 5.0000000000e-03
+ trial energy = -1.1842002414e+01
+ reference energy = -1.1842002414e+01
+ Feedback = 1.0000000000e+00
+ reference variance = 2.7576377214e-01
+ target walkers = 2048
+ branching cutoff scheme classic
+ branch cutoff = 5.0000000000e+01 7.5000000000e+01
+ Max and minimum walkers per node= 4097 410
+ QMC Status (BranchMode) = 0000001101
+Using DMCUpdatePbyPWithRejectionFast
+ Initial partition of walkers on a node: 0 256 512 768 1024 1280 1536 1792 2048
+ Updates by particle-by-particle moves
+ DMC moves are rejected when a node crossing is detected
+ Using Locality Approximation
+========================================================================
+--- Memory usage report : Memory Usage after the buffer registration ---
+========================================================================
+Available memory on node 0, free + buffers : 1933 MiB
+Memory footprint by rank 0 on node 0 : 560 MiB
+========================================================================
+SimpleFixedNodeBranch::checkParameters
+ Average Energy of a population = -11.842
+ Energy Variance = 0.275764
+
+ Fluctuating population
+ Persistent walkers are killed after 1 MC sweeps
+ BranchInterval = 1
+ Steps per block = 4
+ Number of blocks = 200
+
+ DMC Engine Initialization = 8.4196881300e-01 secs
+
+ Warmup is completed after 80
+
+ TauEff = 4.9883272959e-03
+ TauEff/Tau = 9.9766545918e-01
+ Etrial = -1.1864054721e+01
+ Running average of energy = -1.1849141502e+01
+ Variance = 2.8293379644e-01
+branch cutoff = 1.0000000000e+01 1.5000000000e+01
+====================================================
+ SimpleFixedNodeBranch::finalize after a DMC block
+ QMC counter = 1
+ time step = 0.005
+ effective time step = 0.00498826
+ trial energy = -11.877
+ reference energy = -11.8721
+ reference variance = 0.282934
+ target walkers = 2048
+ branch cutoff = 10 15
+ Max and minimum walkers per node= 4097 410
+ Feedback = 1
+ QMC Status (BranchMode) = 0000001111
+====================================================
+ QMC Execution time = 7.2590e+02 secs
+ Total Execution time = 7.2697e+02 secs
+
+=========================================================
+ A new xml input file : dmc.g003.s001.cont.xml
+
+Use --enable-timers= command line option to increase or decrease level of timing information
+Stack timer profile
+Timer Inclusive_time Exclusive_time Calls Time_per_call
+Total 729.7384 0.0001 1 729.738374459
+ DMC 725.8990 725.8990 1 725.899000985
+ Startup 2.7722 2.7722 1 2.772218360
+ VMC 1.0670 1.0670 1 1.067010587
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g003.twistnum_3.in.xml b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g003.twistnum_3.in.xml
new file mode 100644
index 0000000000..e11135e120
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.g003.twistnum_3.in.xml
@@ -0,0 +1,95 @@
+
+
+
+
+
+
+
+
+ 3.37316115 3.37316115 -0.00000000
+ 0.00000000 3.37316115 3.37316115
+ 3.37316115 0.00000000 3.37316115
+
+
+ p p p
+
+ 15
+
+
+
+ -1
+ 1.0
+
+
+ -1
+ 1.0
+
+
+
+
+ 4
+ 4
+ 6
+ 21894.7135906
+
+ 0.00000000 0.00000000 0.00000000
+ 1.68658058 1.68658058 1.68658057
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+0.2576630369 0.1796686015 0.1326653657 0.09407180823 0.06267013118 0.03899100023
+0.02070235604 0.009229775746
+
+
+
+
+0.4385891515 0.3212399072 0.2275448261 0.1558506324 0.1009589176 0.06108433554
+0.03154274436 0.01389485975
+
+
+
+
+
+
+
+
+
+
+
+
+
+ 3 3 3
+
+
+
+
+
+
+ 1
+ 8
+ 10
+ 16
+ 3
+ 0.3
+ 2048
+
+
+ 80
+ 200
+ 4
+ 0.005
+
+
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.in b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.in
new file mode 100644
index 0000000000..3a56812e91
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.in
@@ -0,0 +1,4 @@
+dmc.g000.twistnum_0.in.xml
+dmc.g001.twistnum_1.in.xml
+dmc.g002.twistnum_2.in.xml
+dmc.g003.twistnum_3.in.xml
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.out b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.out
new file mode 100644
index 0000000000..752db01345
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.out
@@ -0,0 +1,2 @@
+
+QMCPACK execution completed successfully
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/scf/p2q.in b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/scf/p2q.in
new file mode 100644
index 0000000000..b5851220ef
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/scf/p2q.in
@@ -0,0 +1,5 @@
+&inputpp
+ write_psir = .false.
+ prefix = 'pwscf'
+ outdir = 'pwscf_output'
+/
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/scf/p2q.out b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/scf/p2q.out
new file mode 100644
index 0000000000..6bb937c479
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/scf/p2q.out
@@ -0,0 +1,62 @@
+
+ Program pw2qmcpack v.6.8 starts on 17Dec2021 at 13: 2:21
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Parallel version (MPI), running on 4 processors
+
+ MPI processes distributed on 1 nodes
+ R & G space division: proc/nbgrp/npool/nimage = 4
+ 1978 MiB available memory on the printing compute node when the environment starts
+
+
+ Reading xml data from directory:
+
+ pwscf_output/pwscf.save/
+ Message from routine scan_end:
+ No INFO block end statement, possibly corrupted file
+ file C.BFD.upf: wavefunction(s) 0s 0p renormalized
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation= PZ
+ ( 1 1 0 0 0 0 0)
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 315 315 90 7340 7340 1118
+ Max 316 316 91 7342 7342 1120
+ Sum 1261 1261 361 29363 29363 4477
+
+ Using Slab Decomposition
+
+ Reading collected, re-writing distributed wavefunctions
+esh5 create pwscf_output/pwscf.pwscf.h5
+
+ compute_qmcp : 0.01s CPU 0.01s WALL ( 1 calls)
+
+ Called by read_file_lite:
+
+ Called by compute_qmcpack:
+ big_loop : 0.00s CPU 0.00s WALL ( 1 calls)
+ write_h5 : 0.00s CPU 0.00s WALL ( 1 calls)
+ glue_h5 : 0.00s CPU 0.00s WALL ( 1 calls)
+
+ pw2qmcpack : 0.17s CPU 0.18s WALL
+
+
+ This run was terminated on: 13: 2:22 17Dec2021
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/scf/scf.in b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/scf/scf.in
new file mode 100644
index 0000000000..957e25481d
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/scf/scf.in
@@ -0,0 +1,44 @@
+&CONTROL
+ calculation = 'scf'
+ outdir = 'pwscf_output'
+ prefix = 'pwscf'
+ pseudo_dir = './'
+ wf_collect = .true.
+/
+
+&SYSTEM
+ ecutwfc = 200
+ ibrav = 0
+ input_dft = 'lda'
+ nat = 2
+ nosym = .true.
+ nspin = 1
+ ntyp = 1
+ tot_charge = 0
+/
+
+&ELECTRONS
+ conv_thr = 1e-08
+/
+
+
+ATOMIC_SPECIES
+ C 12.011 C.BFD.upf
+
+ATOMIC_POSITIONS bohr
+ C 0.00000000 0.00000000 0.00000000
+ C 1.68658058 1.68658058 1.68658057
+
+K_POINTS crystal
+ 4
+ 0.00000000 0.00000000 0.00000000 1.00000000
+ 0.50000000 0.00000000 0.00000000 1.00000000
+ 0.00000000 0.50000000 -0.00000000 1.00000000
+ 0.50000000 0.50000000 0.00000000 1.00000000
+
+CELL_PARAMETERS bohr
+ 3.37316115 3.37316115 -0.00000000
+ 0.00000000 3.37316115 3.37316115
+ 3.37316115 0.00000000 3.37316115
+
+
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/scf/scf.out b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/scf/scf.out
new file mode 100644
index 0000000000..f07d2e0b53
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/scf/scf.out
@@ -0,0 +1,270 @@
+
+ Program PWSCF v.6.8 starts on 17Dec2021 at 13: 0:48
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Parallel version (MPI), running on 4 processors
+
+ MPI processes distributed on 1 nodes
+ R & G space division: proc/nbgrp/npool/nimage = 4
+ 1984 MiB available memory on the printing compute node when the environment starts
+
+ Reading input from scf.in
+
+ Current dimensions of program PWSCF are:
+ Max number of different atomic species (ntypx) = 10
+ Max number of k-points (npk) = 40000
+ Max angular momentum in pseudopotentials (lmaxx) = 4
+ Message from routine scan_end:
+ No INFO block end statement, possibly corrupted file
+ file C.BFD.upf: wavefunction(s) 0s 0p renormalized
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation= LDA
+ ( 1 1 0 0 0 0 0)
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 315 315 90 7340 7340 1118
+ Max 316 316 91 7342 7342 1120
+ Sum 1261 1261 361 29363 29363 4477
+
+ Using Slab Decomposition
+
+
+
+ bravais-lattice index = 0
+ lattice parameter (alat) = 4.7704 a.u.
+ unit-cell volume = 76.7611 (a.u.)^3
+ number of atoms/cell = 2
+ number of atomic types = 1
+ number of electrons = 8.00
+ number of Kohn-Sham states= 4
+ kinetic-energy cutoff = 200.0000 Ry
+ charge density cutoff = 800.0000 Ry
+ scf convergence threshold = 1.0E-08
+ mixing beta = 0.7000
+ number of iterations used = 8 plain mixing
+ Exchange-correlation= LDA
+ ( 1 1 0 0 0 0 0)
+
+ celldm(1)= 4.770370 celldm(2)= 0.000000 celldm(3)= 0.000000
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
+
+ crystal axes: (cart. coord. in units of alat)
+ a(1) = ( 0.707107 0.707107 -0.000000 )
+ a(2) = ( 0.000000 0.707107 0.707107 )
+ a(3) = ( 0.707107 0.000000 0.707107 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 0.707107 0.707107 -0.707107 )
+ b(2) = ( -0.707107 0.707107 0.707107 )
+ b(3) = ( 0.707107 -0.707107 0.707107 )
+
+
+ PseudoPot. # 1 for C read from file:
+ ./C.BFD.upf
+ MD5 check sum: 44213404c8404db625590c8337a04dfd
+ Pseudo is Norm-conserving, Zval = 4.0
+ Generated by new atomic code, or converted to UPF format
+ Using radial grid of 2000 points, 1 beta functions with:
+ l(1) = 0
+
+ atomic species valence mass pseudopotential
+ C 4.00 12.01100 C ( 1.00)
+
+ No symmetry found
+
+
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
+ 2 C tau( 2) = ( 0.3535534 0.3535534 0.3535534 )
+
+ number of k points= 4
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.5000000
+ k( 2) = ( 0.3535534 0.3535534 -0.3535534), wk = 0.5000000
+ k( 3) = ( -0.3535534 0.3535534 0.3535534), wk = 0.5000000
+ k( 4) = ( 0.0000000 0.7071068 0.0000000), wk = 0.5000000
+
+ Dense grid: 29363 G-vectors FFT dimensions: ( 45, 45, 45)
+
+ Estimated max dynamical RAM per process > 5.28 MB
+
+ Estimated total dynamical RAM > 21.11 MB
+
+ Initial potential from superposition of free atoms
+
+ starting charge 0.63662, renormalised to 8.00000
+ Starting wfcs are 8 randomized atomic wfcs
+
+ total cpu time spent up to now is 0.7 secs
+
+ per-process dynamical memory: 9.8 Mb
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 200.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 1.00E-02, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 0.9 secs
+
+ total energy = -22.19462836 Ry
+ estimated scf accuracy < 0.22209739 Ry
+
+ iteration # 2 ecut= 200.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 2.78E-03, avg # of iterations = 1.8
+
+ total cpu time spent up to now is 0.9 secs
+
+ total energy = -22.20776376 Ry
+ estimated scf accuracy < 0.00553548 Ry
+
+ iteration # 3 ecut= 200.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 6.92E-05, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 1.0 secs
+
+ total energy = -22.20854558 Ry
+ estimated scf accuracy < 0.00013236 Ry
+
+ iteration # 4 ecut= 200.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 1.65E-06, avg # of iterations = 1.5
+
+ total cpu time spent up to now is 1.0 secs
+
+ total energy = -22.20855611 Ry
+ estimated scf accuracy < 0.00000276 Ry
+
+ iteration # 5 ecut= 200.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 3.45E-08, avg # of iterations = 3.5
+
+ total cpu time spent up to now is 1.1 secs
+
+ total energy = -22.20855820 Ry
+ estimated scf accuracy < 0.00000008 Ry
+
+ iteration # 6 ecut= 200.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 9.94E-10, avg # of iterations = 4.2
+
+ total cpu time spent up to now is 1.2 secs
+
+ total energy = -22.20855828 Ry
+ estimated scf accuracy < 0.00000004 Ry
+
+ iteration # 7 ecut= 200.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 5.53E-10, avg # of iterations = 1.2
+
+ total cpu time spent up to now is 1.3 secs
+
+ total energy = -22.20855829 Ry
+ estimated scf accuracy < 0.00000001 Ry
+
+ iteration # 8 ecut= 200.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 1.78E-10, avg # of iterations = 1.8
+
+ total cpu time spent up to now is 1.4 secs
+
+ End of self-consistent calculation
+
+ k = 0.0000 0.0000 0.0000 ( 3695 PWs) bands (ev):
+
+ -7.7936 13.8321 13.8408 13.8977
+
+ k = 0.3536 0.3536-0.3536 ( 3648 PWs) bands (ev):
+
+ -1.8760 0.0993 10.9703 11.0254
+
+ k =-0.3536 0.3536 0.3536 ( 3648 PWs) bands (ev):
+
+ -1.8760 0.0993 10.9703 11.0254
+
+ k = 0.0000 0.7071 0.0000 ( 3692 PWs) bands (ev):
+
+ 0.9530 0.9749 7.3479 7.3967
+
+ highest occupied level (ev): 13.8977
+
+! total energy = -22.20855829 Ry
+ estimated scf accuracy < 5.8E-09 Ry
+
+ The total energy is the sum of the following terms:
+ one-electron contribution = 8.29970491 Ry
+ hartree contribution = 2.19838676 Ry
+ xc contribution = -7.15531551 Ry
+ ewald contribution = -25.55133445 Ry
+
+ convergence has been achieved in 8 iterations
+
+ Writing output data file pwscf_output/pwscf.save/
+
+ init_run : 0.68s CPU 0.65s WALL ( 1 calls)
+ electrons : 0.77s CPU 0.68s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 0.63s CPU 0.60s WALL ( 1 calls)
+ potinit : 0.01s CPU 0.01s WALL ( 1 calls)
+ hinit0 : 0.03s CPU 0.03s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 0.58s CPU 0.52s WALL ( 8 calls)
+ sum_band : 0.10s CPU 0.09s WALL ( 8 calls)
+ v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls)
+ mix_rho : 0.03s CPU 0.03s WALL ( 8 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.00s CPU 0.00s WALL ( 68 calls)
+ cegterg : 0.58s CPU 0.51s WALL ( 32 calls)
+
+ Called by *egterg:
+ cdiaghg : 0.02s CPU 0.02s WALL ( 104 calls)
+ h_psi : 0.80s CPU 0.75s WALL ( 108 calls)
+ g_psi : 0.00s CPU 0.00s WALL ( 72 calls)
+
+ Called by h_psi:
+ h_psi:calbec : 0.01s CPU 0.01s WALL ( 108 calls)
+ vloc_psi : 0.79s CPU 0.74s WALL ( 108 calls)
+ add_vuspsi : 0.00s CPU 0.00s WALL ( 108 calls)
+
+ General routines
+ calbec : 0.01s CPU 0.00s WALL ( 108 calls)
+ fft : 0.02s CPU 0.02s WALL ( 26 calls)
+ ffts : 0.01s CPU 0.01s WALL ( 8 calls)
+ fftw : 0.83s CPU 0.78s WALL ( 894 calls)
+
+ Parallel routines
+
+ PWSCF : 1.51s CPU 1.40s WALL
+
+
+ This run was terminated on: 13: 0:50 17Dec2021
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.avg.s000.SpinDensity_u+d+err.xsf b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.avg.s000.SpinDensity_u+d+err.xsf
new file mode 100644
index 0000000000..962c0e7a3b
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.avg.s000.SpinDensity_u+d+err.xsf
@@ -0,0 +1,35 @@
+ CRYSTAL
+ PRIMVEC
+ 1.78500000 1.78500000 -0.00000000
+ 0.00000000 1.78500000 1.78500000
+ 1.78500000 0.00000000 1.78500000
+ PRIMCOORD
+ 2 1
+ 6 0.00000000 0.00000000 0.00000000
+ 6 0.89250000 0.89250000 0.89250000
+ BEGIN_BLOCK_DATAGRID_3D
+ density
+ BEGIN_DATAGRID_3D_density
+ 4 4 4
+ 0.59500000 0.59500000 0.59500000
+ 1.78500000 1.78500000 -0.00000000
+ 0.00000000 1.78500000 1.78500000
+ 1.78500000 0.00000000 1.78500000
+ 0.64277126 0.54837618 0.48614516 0.64277126
+ 0.54611893 0.21892508 0.21498771 0.54611893
+ 0.48390362 0.21536494 0.41589094 0.48390362
+ 0.64277126 0.54837618 0.48614516 0.64277126
+ 0.55607712 0.21984631 0.20191131 0.55607712
+ 0.21853838 0.06947112 0.16663506 0.21853838
+ 0.19991047 0.16574392 0.13510738 0.19991047
+ 0.55607712 0.21984631 0.20191131 0.55607712
+ 0.45765783 0.21032689 0.41925336 0.45765783
+ 0.21080324 0.16819010 0.13476506 0.21080324
+ 0.41830992 0.13569513 0.17736305 0.41830992
+ 0.45765783 0.21032689 0.41925336 0.45765783
+ 0.64277126 0.54837618 0.48614516 0.64277126
+ 0.54611893 0.21892508 0.21498771 0.54611893
+ 0.48390362 0.21536494 0.41589094 0.48390362
+ 0.64277126 0.54837618 0.48614516 0.64277126
+ END_DATAGRID_3D_density
+ END_BLOCK_DATAGRID_3D
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.avg.s000.SpinDensity_u+d-err.xsf b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.avg.s000.SpinDensity_u+d-err.xsf
new file mode 100644
index 0000000000..dc1affda68
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.avg.s000.SpinDensity_u+d-err.xsf
@@ -0,0 +1,35 @@
+ CRYSTAL
+ PRIMVEC
+ 1.78500000 1.78500000 -0.00000000
+ 0.00000000 1.78500000 1.78500000
+ 1.78500000 0.00000000 1.78500000
+ PRIMCOORD
+ 2 1
+ 6 0.00000000 0.00000000 0.00000000
+ 6 0.89250000 0.89250000 0.89250000
+ BEGIN_BLOCK_DATAGRID_3D
+ density
+ BEGIN_DATAGRID_3D_density
+ 4 4 4
+ 0.59500000 0.59500000 0.59500000
+ 1.78500000 1.78500000 -0.00000000
+ 0.00000000 1.78500000 1.78500000
+ 1.78500000 0.00000000 1.78500000
+ 0.63867611 0.54475540 0.48235484 0.63867611
+ 0.54197318 0.21635123 0.21219650 0.54197318
+ 0.48022796 0.21284558 0.41266169 0.48022796
+ 0.63867611 0.54475540 0.48235484 0.63867611
+ 0.55212025 0.21736421 0.19939132 0.55212025
+ 0.21639583 0.06805520 0.16453599 0.21639583
+ 0.19752374 0.16344029 0.13302420 0.19752374
+ 0.55212025 0.21736421 0.19939132 0.55212025
+ 0.45414481 0.20815995 0.41541769 0.45414481
+ 0.20822307 0.16592833 0.13260336 0.20822307
+ 0.41470324 0.13366013 0.17517643 0.41470324
+ 0.45414481 0.20815995 0.41541769 0.45414481
+ 0.63867611 0.54475540 0.48235484 0.63867611
+ 0.54197318 0.21635123 0.21219650 0.54197318
+ 0.48022796 0.21284558 0.41266169 0.48022796
+ 0.63867611 0.54475540 0.48235484 0.63867611
+ END_DATAGRID_3D_density
+ END_BLOCK_DATAGRID_3D
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.avg.s000.SpinDensity_u+d.xsf b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.avg.s000.SpinDensity_u+d.xsf
new file mode 100644
index 0000000000..5826ea4886
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.avg.s000.SpinDensity_u+d.xsf
@@ -0,0 +1,35 @@
+ CRYSTAL
+ PRIMVEC
+ 1.78500000 1.78500000 -0.00000000
+ 0.00000000 1.78500000 1.78500000
+ 1.78500000 0.00000000 1.78500000
+ PRIMCOORD
+ 2 1
+ 6 0.00000000 0.00000000 0.00000000
+ 6 0.89250000 0.89250000 0.89250000
+ BEGIN_BLOCK_DATAGRID_3D
+ density
+ BEGIN_DATAGRID_3D_density
+ 4 4 4
+ 0.59500000 0.59500000 0.59500000
+ 1.78500000 1.78500000 -0.00000000
+ 0.00000000 1.78500000 1.78500000
+ 1.78500000 0.00000000 1.78500000
+ 0.64072368 0.54656579 0.48425000 0.64072368
+ 0.54404605 0.21763816 0.21359211 0.54404605
+ 0.48206579 0.21410526 0.41427632 0.48206579
+ 0.64072368 0.54656579 0.48425000 0.64072368
+ 0.55409868 0.21860526 0.20065132 0.55409868
+ 0.21746711 0.06876316 0.16558553 0.21746711
+ 0.19871711 0.16459211 0.13406579 0.19871711
+ 0.55409868 0.21860526 0.20065132 0.55409868
+ 0.45590132 0.20924342 0.41733553 0.45590132
+ 0.20951316 0.16705921 0.13368421 0.20951316
+ 0.41650658 0.13467763 0.17626974 0.41650658
+ 0.45590132 0.20924342 0.41733553 0.45590132
+ 0.64072368 0.54656579 0.48425000 0.64072368
+ 0.54404605 0.21763816 0.21359211 0.54404605
+ 0.48206579 0.21410526 0.41427632 0.48206579
+ 0.64072368 0.54656579 0.48425000 0.64072368
+ END_DATAGRID_3D_density
+ END_BLOCK_DATAGRID_3D
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g000.s000.scalar.dat b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g000.s000.scalar.dat
new file mode 100644
index 0000000000..7c61f31309
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g000.s000.scalar.dat
@@ -0,0 +1,101 @@
+# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP MPC KEcorr BlockWeight BlockCPU AcceptRatio
+ 0 -1.0438787831e+01 1.0933037992e+02 -2.1523207752e+01 1.1084419921e+01 -2.5646480108e+00 -1.2775667455e+01 -6.7520079761e+00 5.6911569026e-01 -2.3131862238e+00 8.7789943302e-02 4.0000000000e+02 9.1444022500e-02 7.5812500000e-01
+ 1 -1.0441528002e+01 1.0933755081e+02 -2.1545432617e+01 1.1103904616e+01 -2.6685626431e+00 -1.2775667455e+01 -6.7569049349e+00 6.5570241545e-01 -2.4056311257e+00 8.7789943302e-02 4.0000000000e+02 1.3395024925e-01 7.6145833333e-01
+ 2 -1.0457559207e+01 1.0974164799e+02 -2.1775432227e+01 1.1317873021e+01 -2.7421404882e+00 -1.2775667455e+01 -6.7680203754e+00 5.1039609115e-01 -2.4819875609e+00 8.7789943302e-02 4.0000000000e+02 1.0758267963e-01 7.6489583333e-01
+ 3 -1.0499279223e+01 1.1050782512e+02 -2.1857742465e+01 1.1358463242e+01 -2.5984155100e+00 -1.2775667455e+01 -7.2177006254e+00 7.3404112496e-01 -2.3412202991e+00 8.7789943302e-02 4.0000000000e+02 1.3042848500e-01 7.6135416667e-01
+ 4 -1.0463971396e+01 1.0985537771e+02 -2.1525716274e+01 1.1061744878e+01 -2.6575379068e+00 -1.2775667455e+01 -6.7133132405e+00 6.2080232825e-01 -2.3935701616e+00 8.7789943302e-02 4.0000000000e+02 1.1815350350e-01 7.5697916667e-01
+ 5 -1.0438425052e+01 1.0923312190e+02 -2.1639278287e+01 1.1200853235e+01 -2.8275395189e+00 -1.2775667455e+01 -6.3650968820e+00 3.2902556929e-01 -2.5615366671e+00 8.7789943302e-02 4.0000000000e+02 1.1481816950e-01 7.7864583333e-01
+ 6 -1.0464725275e+01 1.0983724623e+02 -2.1640817447e+01 1.1176092172e+01 -2.5684847935e+00 -1.2775667455e+01 -7.0433440461e+00 7.4667884721e-01 -2.2947830749e+00 8.7789943302e-02 4.0000000000e+02 1.1147854488e-01 7.6510416667e-01
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+ 80 -1.0497762476e+01 1.1052305638e+02 -2.1766182339e+01 1.1268419863e+01 -2.7456204212e+00 -1.2775667455e+01 -6.9785687692e+00 7.3367430637e-01 -2.4909764420e+00 8.7789943302e-02 4.0000000000e+02 1.3448310987e-01 7.6468750000e-01
+ 81 -1.0451160327e+01 1.0957461951e+02 -2.1748016629e+01 1.1296856302e+01 -2.7073865503e+00 -1.2775667455e+01 -6.6557056176e+00 3.9074299417e-01 -2.4498701928e+00 8.7789943302e-02 4.0000000000e+02 1.1753801525e-01 7.6093750000e-01
+ 82 -1.0434902452e+01 1.0941738136e+02 -2.1751625138e+01 1.1316722687e+01 -2.7262359313e+00 -1.2775667455e+01 -6.8830399809e+00 6.3331822866e-01 -2.4734002977e+00 8.7789943302e-02 4.0000000000e+02 1.3472977325e-01 7.7052083333e-01
+ 83 -1.0458368806e+01 1.0966904354e+02 -2.1696063527e+01 1.1237694721e+01 -2.6530499064e+00 -1.2775667455e+01 -6.8741019483e+00 6.0675578289e-01 -2.3879174337e+00 8.7789943302e-02 4.0000000000e+02 1.2647646913e-01 7.6812500000e-01
+ 84 -1.0463597640e+01 1.0986267531e+02 -2.1651448869e+01 1.1187851229e+01 -2.8291082710e+00 -1.2775667455e+01 -6.5897485924e+00 5.4307544941e-01 -2.5836918334e+00 8.7789943302e-02 4.0000000000e+02 9.7091543125e-02 7.7031250000e-01
+ 85 -1.0471188620e+01 1.0993531965e+02 -2.2079203571e+01 1.1608014951e+01 -2.7606019203e+00 -1.2775667455e+01 -6.9727509608e+00 4.2981676463e-01 -2.5036921796e+00 8.7789943302e-02 4.0000000000e+02 1.0184950088e-01 7.6479166667e-01
+ 86 -1.0486860818e+01 1.1034261175e+02 -2.1993514227e+01 1.1506653409e+01 -2.7190983565e+00 -1.2775667455e+01 -7.0799165239e+00 5.8116810824e-01 -2.4774763058e+00 8.7789943302e-02 4.0000000000e+02 1.2921830763e-01 7.6822916667e-01
+ 87 -1.0472404747e+01 1.1001152302e+02 -2.1548383790e+01 1.1075979043e+01 -2.7537573089e+00 -1.2775667455e+01 -6.6695747475e+00 6.5061572093e-01 -2.4915299457e+00 8.7789943302e-02 4.0000000000e+02 1.0326913125e-01 7.6572916667e-01
+ 88 -1.0463263369e+01 1.0982897722e+02 -2.1421250950e+01 1.0957987580e+01 -2.6593633038e+00 -1.2775667455e+01 -6.6327878962e+00 6.4656770512e-01 -2.4071270981e+00 8.7789943302e-02 4.0000000000e+02 1.2295536750e-01 7.6239583333e-01
+ 89 -1.0437961223e+01 1.0931210322e+02 -2.1583279388e+01 1.1145318165e+01 -2.7016283673e+00 -1.2775667455e+01 -6.6729198749e+00 5.6693630957e-01 -2.4287388269e+00 8.7789943302e-02 4.0000000000e+02 1.1093380875e-01 7.6760416667e-01
+ 90 -1.0500832681e+01 1.1062597736e+02 -2.1790630507e+01 1.1289797826e+01 -2.6940348118e+00 -1.2775667455e+01 -6.8747609112e+00 5.5383267139e-01 -2.4319198403e+00 8.7789943302e-02 4.0000000000e+02 1.2383876800e-01 7.7218750000e-01
+ 91 -1.0450548444e+01 1.0954138041e+02 -2.1570017913e+01 1.1119469470e+01 -2.6567229345e+00 -1.2775667455e+01 -6.7199251505e+00 5.8229762671e-01 -2.4069049262e+00 8.7789943302e-02 4.0000000000e+02 1.4718469775e-01 7.6614583333e-01
+ 92 -1.0484245596e+01 1.1030427283e+02 -2.1477458186e+01 1.0993212590e+01 -2.5515914987e+00 -1.2775667455e+01 -6.7089102176e+00 5.5871098521e-01 -2.2812831117e+00 8.7789943302e-02 4.0000000000e+02 1.3687981700e-01 7.6718750000e-01
+ 93 -1.0467597695e+01 1.0997141944e+02 -2.1735992077e+01 1.1268394382e+01 -2.7203566725e+00 -1.2775667455e+01 -6.7373027391e+00 4.9733478998e-01 -2.4585364884e+00 8.7789943302e-02 4.0000000000e+02 1.0970255237e-01 7.7072916667e-01
+ 94 -1.0490586751e+01 1.1033513708e+02 -2.1766122569e+01 1.1275535818e+01 -2.7555580205e+00 -1.2775667455e+01 -6.7183591613e+00 4.8346206770e-01 -2.5049104075e+00 8.7789943302e-02 4.0000000000e+02 9.4375919750e-02 7.7281250000e-01
+ 95 -1.0440380460e+01 1.0934273627e+02 -2.1896754122e+01 1.1456373663e+01 -2.8355581417e+00 -1.2775667455e+01 -6.7626760751e+00 4.7714754934e-01 -2.5622252283e+00 8.7789943302e-02 4.0000000000e+02 1.2442370800e-01 7.5708333333e-01
+ 96 -1.0437726246e+01 1.0931767018e+02 -2.1603381917e+01 1.1165655671e+01 -2.7615028606e+00 -1.2775667455e+01 -6.6645838724e+00 5.9837227078e-01 -2.4896721799e+00 8.7789943302e-02 4.0000000000e+02 7.9885885875e-02 7.6104166667e-01
+ 97 -1.0445647759e+01 1.0955625231e+02 -2.1543841403e+01 1.1098193644e+01 -2.6063928148e+00 -1.2775667455e+01 -6.7484849894e+00 5.8670385584e-01 -2.3278101306e+00 8.7789943302e-02 4.0000000000e+02 6.8376638750e-02 7.6635416667e-01
+ 98 -1.0494249637e+01 1.1045065178e+02 -2.1696320537e+01 1.1202070900e+01 -2.6778978197e+00 -1.2775667455e+01 -6.7296798185e+00 4.8692455611e-01 -2.4147642594e+00 8.7789943302e-02 4.0000000000e+02 6.0326949875e-02 7.6239583333e-01
+ 99 -1.0433058288e+01 1.0925204195e+02 -2.1704530738e+01 1.1271472451e+01 -2.6786668413e+00 -1.2775667455e+01 -6.8843723566e+00 6.3417591461e-01 -2.4027299451e+00 8.7789943302e-02 4.0000000000e+02 4.1575804750e-02 7.6718750000e-01
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g000.twistnum_0.in.g000.qmc b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g000.twistnum_0.in.g000.qmc
new file mode 100644
index 0000000000..a586d1bfdb
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g000.twistnum_0.in.g000.qmc
@@ -0,0 +1,507 @@
+ Input file(s): vmc.g000.twistnum_0.in.xml vmc.g001.twistnum_1.in.xml vmc.g002.twistnum_2.in.xml vmc.g003.twistnum_3.in.xml
+
+=====================================================
+ QMCPACK 3.11.9
+
+ (c) Copyright 2003- QMCPACK developers
+
+ Please cite:
+ J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
+ https://doi.org/10.1088/1361-648X/aab9c3
+
+ Git branch: develop
+ Last git commit: 3f2d934734d48fba2af177e61e6b39d844e0bf1b
+ Last git commit date: Wed Dec 1 21:17:16 2021 -0600
+ Last git commit subject: Merge pull request #3635 from QMCPACK/fix_He_test
+=====================================================
+ Global options
+
+ Total number of MPI ranks = 4
+ Number of MPI groups = 4
+ MPI group ID = 0
+ Number of ranks in group = 1
+ MPI ranks per node = 4
+ OMP 1st level threads = 8
+ OMP nested threading disabled or only 1 thread on the 2nd level
+
+ Precision used in this calculation, see definitions in the manual:
+ Base precision = double
+ Full precision = double
+
+ CPU only build
+ Timer build option is enabled. Current timer level is coarse
+
+ Input XML = vmc.g000.twistnum_0.in.xml
+
+ Project = vmc
+ date = 2021-12-17 13:04:35 EST
+ host = WorkshopVBX
+
+ hamiltonian has MPC. Will read density if it is found.
+
+
+ Random Number
+ -------------
+ Offset for the random number seeds based on time: 307
+
+ Range of prime numbers to use as seeds over processors and threads = 2039-2293
+
+
+ Lattice
+ -------
+ Simulation cell radius = 1.947495 bohr
+ Wigner-Seitz cell radius = 2.385185 bohr
+
+ Lattice (bohr): 3.3731611500 3.3731611500 -0.0000000000
+ 0.0000000000 3.3731611500 3.3731611500
+ 3.3731611500 0.0000000000 3.3731611500
+
+ Boundary Conditions: p p p
+
+ Volume (bohr^3) = 76.7611133056
+
+ Reciprocal vectors without 2*pi.
+ g_1 = 0.1482289098 0.1482289098 -0.1482289098
+ g_2 = -0.1482289098 0.1482289098 0.1482289098
+ g_3 = 0.1482289098 -0.1482289098 0.1482289098
+
+ Metric tensor in real-space.
+ h_1 = 22.7564322877 11.3782161439 11.3782161439
+ h_2 = 11.3782161439 22.7564322877 11.3782161439
+ h_3 = 11.3782161439 11.3782161439 22.7564322877
+
+ Metric tensor in g-space.
+ h_1 = 2.6022368383 -0.8674122794 -0.8674122794
+ h_2 = -0.8674122794 2.6022368383 -0.8674122794
+ h_3 = -0.8674122794 -0.8674122794 2.6022368383
+
+ Particle Set
+ ------------
+ Name: e Offload :
+
+ Initializing the lattice by the global supercell
+ All the species have the same mass 1.0000000000
+ Long-range breakup parameters:
+ rc*kc = 15.0000000000; rc = 1.9474954980; kc = 7.7022000901; tol = 0.0003000000
+
+ Creating Structure Factor for periodic systems 7.7022000901
+ KContainer initialised with cutoff 7.7022000901
+ # of K-shell = 25
+ # of K points = 608
+
+ Particle set size: 8
+
+
+ Particle Set
+ ------------
+ Name: ion0 Offload :
+
+ Initializing the lattice by the global supercell
+ All the species have the same mass 21894.7135906000
+ Long-range breakup parameters:
+ rc*kc = 15.0000000000; rc = 1.9474954980; kc = 7.7022000901; tol = 0.0003000000
+
+ Creating Structure Factor for periodic systems 7.7022000901
+ KContainer initialised with cutoff 7.7022000901
+ # of K-shell = 25
+ # of K points = 608
+
+ Particle set size: 2
+
+
+ Many-body wavefunction
+ -------------------
+ Name: psi0 Tasking: no
+
+
+ Single particle orbitals (SPO) collection
+ -----------------------------------------
+ Name: bspline Type input: bspline
+
+ Created SPOSet builder named 'bspline' of type bspline
+
+ Single particle orbitals (SPO)
+ ------------------------------
+ Name: spo_ud Type: spline Builder class name: EinsplineSetBuilder
+
+ TileMatrix =
+ [ 1 0 0
+ 0 1 0
+ 0 0 1 ]
+ Reading 4 orbitals from HDF5 file.
+ HDF5 orbital file version 2.1.0
+ Reading orbital file in ESHDF format.
+ ESHDF orbital file version 2.1.0
+ Lattice =
+ [ 3.373161 3.373161 0.000000
+ 0.000000 3.373161 3.373161
+ 3.373161 0.000000 3.373161 ]
+ SuperLattice =
+ [ 3.373161 3.373161 0.000000
+ 0.000000 3.373161 3.373161
+ 3.373161 0.000000 3.373161 ]
+bands=4, elecs=8, spins=1, twists=4, muffin tins=0, core states=0
+atomic orbital=0
+Atom type(0) = 6
+Atom type(1) = 6
+ Read 29363 density G-vectors.
+ EinsplineSetBuilder found density in the HDF5 file.
+ Read 0 VHXC G-vectors.
+TIMER EinsplineSetBuilder::ReadOrbitalInfo 0.0266884860
+TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.0000003800
+Found 4 distinct supercell twists.
+number of things
+4
+4
+Super twist #0: [ 0.00000 0.00000 0.00000 ]
+Super twist #1: [ 0.50000 0.00000 0.00000 ]
+Super twist #2: [ 0.00000 0.50000 0.00000 ]
+Super twist #3: [ 0.50000 0.50000 0.00000 ]
+ Using supercell twist 0: [ 0.00000 0.00000 0.00000]
+4 complex-valued orbitals supplied by h5 can be expanded up to 4 SPOs.
+Sorting the bands now:
+We will read 4 distinct complex-valued orbitals from h5.
+There are 0 core states and 4 valence states.
+ Using complex valued spline SPOs with complex single precision storage (C2C).
+ Running on CPU.
+BandInfoGroup::selectBands bigspace has 4 distinct orbitals
+BandInfoGroup::selectBands using distinct orbitals [0,4)
+ Number of distinct bands 4
+ First Band index 0
+ First SPO index 0
+ Size of SPOs 4
+ ClassName = SplineC2C
+ Using complex einspline table
+NumDistinctOrbitals 4 numOrbs = 4
+B-spline mesh factor is 1.0000000000
+B-spline mesh size is (44, 44, 40)
+Maxmimum number of Gvecs 3992
+ Using meshsize= 44 44 40
+ vs input meshsize= 44 44 40
+MEMORY 2 MB allocated for the coefficients in 3D spline orbital representation
+Start transforming plane waves to 3D B-Splines.
+ Time to gather the table = 0.0000060870
+ Time to bcast the table = 0.0000007360
+ SplineSetReader initialize_spline_pio 0.4353816310 sec
+Time spent in creating B-spline SPOs 0.4462905790sec
+
+ Single Slater determinant
+ -------------------------
+
+ Determinant
+ -----------
+ Name: updet Spin group: 0 SPO name: spo_ud
+
+ Setting delay_rank to default value 1
+ Using rank-1 Sherman-Morrison Fahy update (SM1)
+ Running on CPU.
+
+
+ Determinant
+ -----------
+ Name: downdet Spin group: 1 SPO name: spo_ud
+
+ Setting delay_rank to default value 1
+ Using rank-1 Sherman-Morrison Fahy update (SM1)
+ Running on CPU.
+
+ Added a fermionic WaveFunctionComponent SlaterDet
+
+ Jastrow
+ -------
+ Name: J2 Type: Two-Body Function: bspline
+
+ Radial function for species: u - u
+ Number of parameters: 8
+ Cusp: -0.2500000000
+ Cutoff radius: 2.3851851232
+
+ Name Value Type Recompute Use Index
+ ---- ---------------------------- ---- --------- --- -----
+ uu_0 (2.576630e-01,0.000000e+00) 1 1 ON 0
+ uu_1 (1.796686e-01,0.000000e+00) 1 1 ON 1
+ uu_2 (1.326654e-01,0.000000e+00) 1 1 ON 2
+ uu_3 (9.407181e-02,0.000000e+00) 1 1 ON 3
+ uu_4 (6.267013e-02,0.000000e+00) 1 1 ON 4
+ uu_5 (3.899100e-02,0.000000e+00) 1 1 ON 5
+ uu_6 (2.070236e-02,0.000000e+00) 1 1 ON 6
+ uu_7 (9.229776e-03,0.000000e+00) 1 1 ON 7
+
+ Radial function for species: u - d
+ Number of parameters: 8
+ Cusp: -0.5
+ Cutoff radius: 2.38519
+
+ Name Value Type Recompute Use Index
+ ---- ---------------------------- ---- --------- --- -----
+ ud_0 (4.385892e-01,0.000000e+00) 1 1 ON 0
+ ud_1 (3.212399e-01,0.000000e+00) 1 1 ON 1
+ ud_2 (2.275448e-01,0.000000e+00) 1 1 ON 2
+ ud_3 (1.558506e-01,0.000000e+00) 1 1 ON 3
+ ud_4 (1.009589e-01,0.000000e+00) 1 1 ON 4
+ ud_5 (6.108434e-02,0.000000e+00) 1 1 ON 5
+ ud_6 (3.154274e-02,0.000000e+00) 1 1 ON 6
+ ud_7 (1.389486e-02,0.000000e+00) 1 1 ON 7
+
+ QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
+
+ Hamiltonian and observables
+ ---------------------------
+ Name: h0
+
+
+ Creating CoulombHandler with the Esler Optimized Breakup.
+ KContainer initialised with cutoff 44.3528
+ # of K-shell = 759
+ # of K points = 113394
+
+ NUMBER OF OPT_BREAK KVECS = 37906580313
+ finding kc: 7.7022 , 7.7022
+ LRBreakp parameter Kc =7.7022
+ Continuum approximation in k = [44.3528,3080.88)
+
+ LR Breakup chi^2 = 1.13641e-15
+ PBCAA self-interaction term -6.2993
+ PBCAA total constant -6.9387
+ Maximum K shell 24
+ Number of k vectors 608
+ Fixed Coulomb potential for e
+ e-e Madelung Const. =-0.32981
+ Vtot =0
+ QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
+QMCHamiltonian::addOperatorType added type coulomb named ElecElec
+ Clone CoulombHandler.
+ PBCAA self-interaction term -25.197
+ PBCAA total constant -25.837
+Checking ion-ion Ewald energy against reference...
+ Check passed.
+ Maximum K shell 24
+ Number of k vectors 608
+ Fixed Coulomb potential for ion0
+ e-e Madelung Const. =-0.32981
+ Vtot =-12.776
+ QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
+QMCHamiltonian::addOperatorType added type coulomb named IonIon
+
+ ECPotential builder for pseudopotential
+
+ Adding pseudopotential for C
+ Linear grid ri=0 rf=10 npts = 10001
+ ECPComponentBuilder::buildSemiLocalAndLocal
+WARNING Nrule was not determined from qmcpack input or pseudopotential file. Setting sensible default.
+ Assuming Hartree unit
+ Number of angular momentum channels 2
+ Maximum angular momentum channel 1
+ Creating a Linear Grid Rmax=1.7
+ Using global grid with delta = 0.001
+ Making L=1 a local potential with a radial cutoff of 9.999
+ Quadrature Nrule: 4
+ Non-local pseudopotential parameters
+ Maximum angular mementum = 0
+ Number of non-local channels = 1
+ l(0)=0
+ Cutoff radius = 1.7
+ Spherical grids and weights:
+ 1 0 0 0.08333333333
+ -1 1.224646799e-16 0 0.08333333333
+ 0.4472135955 0.894427191 0 0.08333333333
+ -0.4472135955 0.7236067977 0.5257311121 0.08333333333
+ 0.4472135955 0.2763932023 0.8506508084 0.08333333333
+ -0.4472135955 -0.2763932023 0.8506508084 0.08333333333
+ 0.4472135955 -0.7236067977 0.5257311121 0.08333333333
+ -0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
+ 0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
+ -0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
+ 0.4472135955 0.2763932023 -0.8506508084 0.08333333333
+ -0.4472135955 0.7236067977 -0.5257311121 0.08333333333
+ Maximum cutoff radius 1.7
+ Clone CoulombHandler.
+ Constant of PBCAB 1.278730019
+ Rcut 1.947495498
+ Maximum K shell 24
+ Number of k vectors 608
+ CoulombPBCAB::add
+ Setting a linear grid=[0,1.947495498) number of grid =1948
+ Creating the short-range pseudopotential for species 0
+ QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
+
+ Using NonLocalECP potential
+ Maximum grid on a sphere for NonLocalECPotential: 12
+ QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian
+QMCHamiltonian::addOperatorType added type pseudo named PseudoPot
+
+ === Initializing MPC interaction ===
+ Using 609 G-vectors for MPC interaction.
+ Using real-space box of size [20,20,20] for MPC spline.
+ Linear extrap = 4.733389420197e-01
+ Quadratic extrap = 4.733389419372e-01
+ Worst MPC discrepancy:
+ Linear Extrap : -9.98876324296009e-05
+ Quadratic Extrap: -9.98878520817298e-05
+ Constant potential = 1.836620918964e+01
+ === MPC interaction initialized ===
+
+ QMCHamiltonian::addOperator MPC to auxH
+QMCHamiltonian::addOperatorType added type MPC named MPC
+ Adding SpinDensity
+ QMCHamiltonian::addOperator SpinDensity to auxH
+QMCHamiltonian::addOperatorType added type spindensity named SpinDensity
+ QMCHamiltonian::addOperator KEcorr to auxH
+QMCHamiltonian::addOperatorType added type chiesa named KEcorr
+
+ QMCHamiltonian::add2WalkerProperty added
+ 7 to P::PropertyList
+ 54 to P::Collectables
+ starting Index of the observables in P::PropertyList = 9
+ParticleSetPool::randomize 0 ParticleSets.
+ Initialization Execution time = 5.0320e+00 secs
+=========================================================
+ Summary of QMC systems
+=========================================================
+ParticleSetPool has:
+
+ ParticleSet 'e' contains 8 particles : u(4) d(4)
+
+ u 5.8309051643e+00 5.9877716084e+00 6.4927621523e+00
+ u 2.9349601956e+00 3.4291860112e+00 1.5319710269e+00
+ u 2.8417139031e+00 3.4310866735e+00 3.3880746106e+00
+ u 4.2694682634e+00 4.2639252104e+00 4.4683179289e+00
+ d 5.0437234778e+00 2.8866052348e+00 4.5836447577e+00
+ d 3.3275178215e+00 3.6850604525e+00 2.2758510998e+00
+ d 3.7559427605e+00 4.8533136239e+00 1.9380995316e+00
+ d 2.7902666025e+00 3.4624014945e+00 8.4615498704e-01
+
+ Distance table for similar particles (A-A):
+ source/target: e
+ Using structure-of-arrays (SoA) data layout
+ Distance computations use general periodic cell in 3D with corner image checks.
+
+ Distance table for dissimilar particles (A-B):
+ source: ion0 target: e
+ Using structure-of-arrays (SoA) data layout
+ Distance computations use general periodic cell in 3D with corner image checks.
+
+
+ ParticleSet 'ion0' contains 2 particles : C(2)
+
+ C 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
+ C 1.6865805800e+00 1.6865805800e+00 1.6865805700e+00
+
+ Distance table for similar particles (A-A):
+ source/target: ion0
+ Using structure-of-arrays (SoA) data layout
+ Distance computations use general periodic cell in 3D with corner image checks.
+
+
+ Hamiltonian h0
+ Kinetic Kinetic energy
+ ElecElec CoulombPBCAA potential: e_e
+ IonIon CoulombPBCAA potential: ion0_ion0
+ LocalECP CoulombPBCAB potential source: ion0
+ NonLocalECP NonLocalECPotential: ion0
+
+
+=========================================================
+ Start VMC
+ File Root vmc.g000.s000 append = no
+=========================================================
+Resetting walkers
+ Adding 8 walkers to 0 existing sets
+ Total number of walkers: 8.0000000000e+00
+ Total weight: 8.0000000000e+00
+ Resetting Properties of the walkers 1 x 16
+
+
+ qmc_counter=0 my_counter=0
+ time step = 3.0000000000e-01
+ blocks = 100
+ steps = 50
+ substeps = 3
+ current = 0
+ target samples = 0.0000000000e+00
+ walkers/mpi = 8
+
+ stepsbetweensamples = 5050
+100
+0
+100
+100
+0
+0.0000000000e+00
+360000
+360000
+0
+5050
+0
+5050
+0.0000000000e+00
+0.0000000000e+00
+1.0000000000e+00
+50
+5050
+0
+0
+3
+3
+3.0000000000e-01
+3.0000000000e-01
+3.0000000000e-01
+yes
+yes
+8
+50
+50
+ DumpConfig==false Nothing (configurations, state) will be saved.
+ Walker Samples are dumped every 5050 steps.
+
+ Set drift_modifier UNR parameter a = 1.0000000000e+00
+ Adding a default LocalEnergyEstimator for the MainEstimator
+ Using CollectablesEstimator for collectables, e.g. sk, gofr, density
+ CloneManager::makeClones makes 8 clones for W/Psi/H.
+ Cloning methods for both Psi and H are used
+=========================================================
+--- Memory usage report : Memory Usage before cloning ---
+=========================================================
+Available memory on node 0, free + buffers : 2242 MiB
+Memory footprint by rank 0 on node 0 : 560 MiB
+=========================================================
+========================================================
+--- Memory usage report : Memory Usage after cloning ---
+========================================================
+Available memory on node 0, free + buffers : 2240 MiB
+Memory footprint by rank 0 on node 0 : 560 MiB
+========================================================
+ Initial partition of walkers 0 1 2 3 4 5 6 7 8
+
+ Using Particle by Particle moves
+ Walker moves with drift
+ Total Sample Size =0
+ Walker distribution on root = 0 1 2 3 4 5 6 7 8
+ Using Locality Approximation
+========================================================================
+--- Memory usage report : Memory Usage after the buffer registration ---
+========================================================================
+Available memory on node 0, free + buffers : 2236 MiB
+Memory footprint by rank 0 on node 0 : 560 MiB
+========================================================================
+ Anonymous Buffer size per walker : 20128 Bytes.
+MEMORY increase 0 MB VMC::resetRun
+====================================================
+ SimpleFixedNodeBranch::finalize after a VMC block
+ QMC counter = 0
+ time step = 0.3
+ reference energy = -10.4717
+ reference variance = 0.354275
+====================================================
+ QMC Execution time = 1.9228e+01 secs
+ Total Execution time = 1.9230e+01 secs
+
+=========================================================
+ A new xml input file : vmc.g000.s000.cont.xml
+
+Use --enable-timers= command line option to increase or decrease level of timing information
+Stack timer profile
+Timer Inclusive_time Exclusive_time Calls Time_per_call
+Total 24.3006 0.0003 1 24.300636466
+ Startup 5.0709 5.0709 1 5.070895507
+ VMC 19.2294 19.2294 1 19.229400346
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g000.twistnum_0.in.xml b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g000.twistnum_0.in.xml
new file mode 100644
index 0000000000..1447f1ecc0
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g000.twistnum_0.in.xml
@@ -0,0 +1,88 @@
+
+
+
+
+
+
+
+
+ 3.37316115 3.37316115 -0.00000000
+ 0.00000000 3.37316115 3.37316115
+ 3.37316115 0.00000000 3.37316115
+
+
+ p p p
+
+ 15
+
+
+
+ -1
+ 1.0
+
+
+ -1
+ 1.0
+
+
+
+
+ 4
+ 4
+ 6
+ 21894.7135906
+
+ 0.00000000 0.00000000 0.00000000
+ 1.68658058 1.68658058 1.68658057
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+0.2576630369 0.1796686015 0.1326653657 0.09407180823 0.06267013118 0.03899100023
+0.02070235604 0.009229775746
+
+
+
+
+0.4385891515 0.3212399072 0.2275448261 0.1558506324 0.1009589176 0.06108433554
+0.03154274436 0.01389485975
+
+
+
+
+
+
+
+
+
+
+
+
+
+ 3 3 3
+
+
+
+
+
+
+ 1
+ 50
+ 100
+ 50
+ 3
+ 0.3
+
+
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g001.s000.scalar.dat b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g001.s000.scalar.dat
new file mode 100644
index 0000000000..3d1489702e
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g001.s000.scalar.dat
@@ -0,0 +1,101 @@
+# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP MPC KEcorr BlockWeight BlockCPU AcceptRatio
+ 0 -1.1590066785e+01 1.3459744700e+02 -2.0502851250e+01 8.9127844653e+00 -3.0253708509e+00 -1.2775667455e+01 -5.6013040714e+00 8.9949112682e-01 -2.7857156091e+00 8.7789943302e-02 4.0000000000e+02 1.5268461625e-01 8.1156250000e-01
+ 1 -1.1585932927e+01 1.3449047679e+02 -2.0455501631e+01 8.8695687049e+00 -3.1969142893e+00 -1.2775667455e+01 -5.4921216039e+00 1.0092017168e+00 -2.9583109305e+00 8.7789943302e-02 4.0000000000e+02 1.3736844762e-01 8.1041666667e-01
+ 2 -1.1524925443e+01 1.3305959658e+02 -1.9871815657e+01 8.3468902150e+00 -3.0352390798e+00 -1.2775667455e+01 -4.9206866119e+00 8.5977748916e-01 -2.7789858662e+00 8.7789943302e-02 4.0000000000e+02 1.4902377150e-01 8.1333333333e-01
+ 3 -1.1513596900e+01 1.3289258648e+02 -1.9993472378e+01 8.4798754776e+00 -3.0421363105e+00 -1.2775667455e+01 -5.0639567898e+00 8.8828817729e-01 -2.7726771754e+00 8.7789943302e-02 4.0000000000e+02 1.2529062062e-01 8.0697916667e-01
+ 4 -1.1541355987e+01 1.3351620660e+02 -1.9829981400e+01 8.2886254124e+00 -3.0964188301e+00 -1.2775667455e+01 -4.7871374788e+00 8.2924236405e-01 -2.8579553025e+00 8.7789943302e-02 4.0000000000e+02 1.2873511625e-01 8.1375000000e-01
+ 5 -1.1517444554e+01 1.3293507146e+02 -1.9969096261e+01 8.4516517078e+00 -2.9748744128e+00 -1.2775667455e+01 -5.3235661013e+00 1.1050117076e+00 -2.7102812853e+00 8.7789943302e-02 4.0000000000e+02 1.5370699500e-01 8.1843750000e-01
+ 6 -1.1511439207e+01 1.3281759253e+02 -1.9734415995e+01 8.2229767883e+00 -3.0897041890e+00 -1.2775667455e+01 -4.5571296846e+00 6.8808533300e-01 -2.8366767670e+00 8.7789943302e-02 4.0000000000e+02 1.2554589088e-01 8.1427083333e-01
+ 7 -1.1518893207e+01 1.3295793595e+02 -1.9978605158e+01 8.4597119509e+00 -3.0671280040e+00 -1.2775667455e+01 -5.0048517446e+00 8.6904204565e-01 -2.8248397002e+00 8.7789943302e-02 4.0000000000e+02 1.2176043862e-01 8.1625000000e-01
+ 8 -1.1554210008e+01 1.3378233783e+02 -2.0446050752e+01 8.8918407445e+00 -3.0266021918e+00 -1.2775667455e+01 -5.4472681474e+00 8.0348704193e-01 -2.7701819318e+00 8.7789943302e-02 4.0000000000e+02 1.1880107825e-01 8.0979166667e-01
+ 9 -1.1539792344e+01 1.3345319509e+02 -2.0608787521e+01 9.0689951761e+00 -3.0580925816e+00 -1.2775667455e+01 -5.6403933984e+00 8.6536591438e-01 -2.8006883127e+00 8.7789943302e-02 4.0000000000e+02 1.4743674487e-01 8.0885416667e-01
+ 10 -1.1504596946e+01 1.3266132935e+02 -2.0004493941e+01 8.4998969955e+00 -3.0707020190e+00 -1.2775667455e+01 -5.0785660547e+00 9.2044158739e-01 -2.8007503223e+00 8.7789943302e-02 4.0000000000e+02 1.3021079050e-01 8.1531250000e-01
+ 11 -1.1503614784e+01 1.3266947803e+02 -2.0026646028e+01 8.5230312431e+00 -3.1155816219e+00 -1.2775667455e+01 -4.9799476303e+00 8.4455067956e-01 -2.8530444260e+00 8.7789943302e-02 4.0000000000e+02 1.2149170525e-01 8.0968750000e-01
+ 12 -1.1569412343e+01 1.3420004261e+02 -2.0083409536e+01 8.5139971929e+00 -3.0325439962e+00 -1.2775667455e+01 -5.4525119002e+00 1.1773138157e+00 -2.8012516678e+00 8.7789943302e-02 4.0000000000e+02 1.1910822425e-01 8.1531250000e-01
+ 13 -1.1529886707e+01 1.3328390542e+02 -2.0189357613e+01 8.6594709059e+00 -3.0542250347e+00 -1.2775667455e+01 -5.2449338862e+00 8.8546876290e-01 -2.8035331505e+00 8.7789943302e-02 4.0000000000e+02 1.3282817825e-01 8.1020833333e-01
+ 14 -1.1573196422e+01 1.3425129899e+02 -2.0226947759e+01 8.6537513366e+00 -3.0604869298e+00 -1.2775667455e+01 -5.5722511603e+00 1.1814577860e+00 -2.8152424196e+00 8.7789943302e-02 4.0000000000e+02 9.9126742875e-02 8.1427083333e-01
+ 15 -1.1535480688e+01 1.3331070243e+02 -2.0016825493e+01 8.4813448052e+00 -3.0837258675e+00 -1.2775667455e+01 -5.0044733984e+00 8.4704122750e-01 -2.8381859005e+00 8.7789943302e-02 4.0000000000e+02 1.2316445725e-01 8.1677083333e-01
+ 16 -1.1550105767e+01 1.3363294643e+02 -2.0475955877e+01 8.9258501096e+00 -3.0725288892e+00 -1.2775667455e+01 -5.4714809674e+00 8.4372143503e-01 -2.8253856303e+00 8.7789943302e-02 4.0000000000e+02 8.7343161875e-02 8.0989583333e-01
+ 17 -1.1622054654e+01 1.3533116312e+02 -2.0542365738e+01 8.9203110847e+00 -3.1333371435e+00 -1.2775667455e+01 -5.6602698677e+00 1.0269087278e+00 -2.9079847159e+00 8.7789943302e-02 4.0000000000e+02 1.0228774788e-01 8.0343750000e-01
+ 18 -1.1511059444e+01 1.3276330325e+02 -1.9835345773e+01 8.3242863292e+00 -2.9330770708e+00 -1.2775667455e+01 -5.0931302110e+00 9.6652896332e-01 -2.6857125245e+00 8.7789943302e-02 4.0000000000e+02 1.2939322763e-01 8.0854166667e-01
+ 19 -1.1540407017e+01 1.3349717606e+02 -2.0419770365e+01 8.8793633473e+00 -2.9833775150e+00 -1.2775667455e+01 -5.6346027690e+00 9.7387737432e-01 -2.7386606113e+00 8.7789943302e-02 4.0000000000e+02 1.1869638150e-01 8.1197916667e-01
+ 20 -1.1552700575e+01 1.3377350716e+02 -2.0490796692e+01 8.9380961163e+00 -3.0160068955e+00 -1.2775667455e+01 -5.6864572627e+00 9.8733492141e-01 -2.7679760314e+00 8.7789943302e-02 4.0000000000e+02 1.3816644262e-01 8.0500000000e-01
+ 21 -1.1507952980e+01 1.3271003767e+02 -1.9706793166e+01 8.1988401855e+00 -3.1250864283e+00 -1.2775667455e+01 -4.7039079142e+00 8.9786863147e-01 -2.8600284278e+00 8.7789943302e-02 4.0000000000e+02 1.4914711200e-01 8.1531250000e-01
+ 22 -1.1611485483e+01 1.3509664331e+02 -2.0366061344e+01 8.7545758606e+00 -3.0188895294e+00 -1.2775667455e+01 -5.6618133712e+00 1.0903090118e+00 -2.7693533722e+00 8.7789943302e-02 4.0000000000e+02 1.2616906850e-01 8.0854166667e-01
+ 23 -1.1549804169e+01 1.3371519811e+02 -2.0084819043e+01 8.5350148736e+00 -2.9981029085e+00 -1.2775667455e+01 -5.3792262725e+00 1.0681775932e+00 -2.7446229605e+00 8.7789943302e-02 4.0000000000e+02 1.0783394150e-01 8.1729166667e-01
+ 24 -1.1596506332e+01 1.3496246172e+02 -2.0625894081e+01 9.0293877494e+00 -3.0796487542e+00 -1.2775667455e+01 -5.4259228209e+00 6.5534494871e-01 -2.8246801076e+00 8.7789943302e-02 4.0000000000e+02 9.5171875375e-02 8.1270833333e-01
+ 25 -1.1586499228e+01 1.3456863021e+02 -2.0023933267e+01 8.4374340382e+00 -3.0739329323e+00 -1.2775667455e+01 -5.2278575405e+00 1.0535246612e+00 -2.8365898204e+00 8.7789943302e-02 4.0000000000e+02 9.9770333375e-02 8.1479166667e-01
+ 26 -1.1543454677e+01 1.3351853315e+02 -2.0038509781e+01 8.4950551037e+00 -3.1648206597e+00 -1.2775667455e+01 -5.0590192003e+00 9.6099753419e-01 -2.9258354348e+00 8.7789943302e-02 4.0000000000e+02 1.3075880512e-01 8.1020833333e-01
+ 27 -1.1542514273e+01 1.3356460082e+02 -1.9951636358e+01 8.4091220847e+00 -3.0094432722e+00 -1.2775667455e+01 -5.0208806212e+00 8.5435499047e-01 -2.7389302872e+00 8.7789943302e-02 4.0000000000e+02 1.2027442263e-01 8.1135416667e-01
+ 28 -1.1571558800e+01 1.3426352062e+02 -2.0211448407e+01 8.6398896066e+00 -2.9385160691e+00 -1.2775667455e+01 -5.6370392125e+00 1.1397743298e+00 -2.6892166822e+00 8.7789943302e-02 4.0000000000e+02 1.0483774913e-01 8.0666666667e-01
+ 29 -1.1601990086e+01 1.3504340519e+02 -2.0692640630e+01 9.0906505446e+00 -2.9645042570e+00 -1.2775667455e+01 -6.0239207708e+00 1.0714518526e+00 -2.7091907481e+00 8.7789943302e-02 4.0000000000e+02 1.0827707437e-01 8.0270833333e-01
+ 30 -1.1519041690e+01 1.3303278277e+02 -2.0429599795e+01 8.9105581046e+00 -3.1316139895e+00 -1.2775667455e+01 -5.4419890474e+00 9.1967069713e-01 -2.8901356246e+00 8.7789943302e-02 4.0000000000e+02 1.5284575325e-01 8.0333333333e-01
+ 31 -1.1529094860e+01 1.3317928784e+02 -2.0095316776e+01 8.5662219157e+00 -2.9610622437e+00 -1.2775667455e+01 -5.3858118258e+00 1.0272247482e+00 -2.7101090146e+00 8.7789943302e-02 4.0000000000e+02 1.6486072675e-01 8.1020833333e-01
+ 32 -1.1530159003e+01 1.3323589825e+02 -1.9884282079e+01 8.3541230763e+00 -3.0688619943e+00 -1.2775667455e+01 -5.0699516592e+00 1.0301990290e+00 -2.8254772706e+00 8.7789943302e-02 4.0000000000e+02 1.2094091775e-01 8.1031250000e-01
+ 33 -1.1562957702e+01 1.3399132190e+02 -2.0459320891e+01 8.8963631894e+00 -3.1229573696e+00 -1.2775667455e+01 -5.4066309607e+00 8.4593489395e-01 -2.8918632285e+00 8.7789943302e-02 4.0000000000e+02 1.9280854800e-01 8.0468750000e-01
+ 34 -1.1547940444e+01 1.3363954737e+02 -2.0158001155e+01 8.6100607116e+00 -2.9893174854e+00 -1.2775667455e+01 -5.1741549134e+00 7.8113869845e-01 -2.7465836435e+00 8.7789943302e-02 4.0000000000e+02 2.0191561813e-01 8.0802083333e-01
+ 35 -1.1563719840e+01 1.3396665637e+02 -2.0473029725e+01 8.9093098856e+00 -3.0558661993e+00 -1.2775667455e+01 -5.5374013036e+00 8.9590523239e-01 -2.8139496037e+00 8.7789943302e-02 4.0000000000e+02 1.2316715025e-01 8.0718750000e-01
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+ 98 -1.1571672236e+01 1.3425518093e+02 -2.0394189076e+01 8.8225168401e+00 -2.9116737234e+00 -1.2775667455e+01 -5.6794792516e+00 9.7263135412e-01 -2.6646845853e+00 8.7789943302e-02 4.0000000000e+02 7.3902254500e-02 8.0895833333e-01
+ 99 -1.1551941535e+01 1.3381237054e+02 -2.0029670317e+01 8.4777287825e+00 -3.1032150999e+00 -1.2775667455e+01 -5.2165972847e+00 1.0658095223e+00 -2.8535283041e+00 8.7789943302e-02 4.0000000000e+02 6.8941782500e-02 8.1697916667e-01
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g001.twistnum_1.in.g001.qmc b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g001.twistnum_1.in.g001.qmc
new file mode 100644
index 0000000000..64906cd0aa
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g001.twistnum_1.in.g001.qmc
@@ -0,0 +1,507 @@
+ Input file(s): vmc.g000.twistnum_0.in.xml vmc.g001.twistnum_1.in.xml vmc.g002.twistnum_2.in.xml vmc.g003.twistnum_3.in.xml
+
+=====================================================
+ QMCPACK 3.11.9
+
+ (c) Copyright 2003- QMCPACK developers
+
+ Please cite:
+ J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
+ https://doi.org/10.1088/1361-648X/aab9c3
+
+ Git branch: develop
+ Last git commit: 3f2d934734d48fba2af177e61e6b39d844e0bf1b
+ Last git commit date: Wed Dec 1 21:17:16 2021 -0600
+ Last git commit subject: Merge pull request #3635 from QMCPACK/fix_He_test
+=====================================================
+ Global options
+
+ Total number of MPI ranks = 4
+ Number of MPI groups = 4
+ MPI group ID = 1
+ Number of ranks in group = 1
+ MPI ranks per node = 4
+ OMP 1st level threads = 8
+ OMP nested threading disabled or only 1 thread on the 2nd level
+
+ Precision used in this calculation, see definitions in the manual:
+ Base precision = double
+ Full precision = double
+
+ CPU only build
+ Timer build option is enabled. Current timer level is coarse
+
+ Input XML = vmc.g001.twistnum_1.in.xml
+
+ Project = vmc
+ date = 2021-12-17 13:04:35 EST
+ host = WorkshopVBX
+
+ hamiltonian has MPC. Will read density if it is found.
+
+
+ Random Number
+ -------------
+ Offset for the random number seeds based on time: 307
+
+ Range of prime numbers to use as seeds over processors and threads = 2039-2293
+
+
+ Lattice
+ -------
+ Simulation cell radius = 1.947495 bohr
+ Wigner-Seitz cell radius = 2.385185 bohr
+
+ Lattice (bohr): 3.3731611500 3.3731611500 -0.0000000000
+ 0.0000000000 3.3731611500 3.3731611500
+ 3.3731611500 0.0000000000 3.3731611500
+
+ Boundary Conditions: p p p
+
+ Volume (bohr^3) = 76.7611133056
+
+ Reciprocal vectors without 2*pi.
+ g_1 = 0.1482289098 0.1482289098 -0.1482289098
+ g_2 = -0.1482289098 0.1482289098 0.1482289098
+ g_3 = 0.1482289098 -0.1482289098 0.1482289098
+
+ Metric tensor in real-space.
+ h_1 = 22.7564322877 11.3782161439 11.3782161439
+ h_2 = 11.3782161439 22.7564322877 11.3782161439
+ h_3 = 11.3782161439 11.3782161439 22.7564322877
+
+ Metric tensor in g-space.
+ h_1 = 2.6022368383 -0.8674122794 -0.8674122794
+ h_2 = -0.8674122794 2.6022368383 -0.8674122794
+ h_3 = -0.8674122794 -0.8674122794 2.6022368383
+
+ Particle Set
+ ------------
+ Name: e Offload :
+
+ Initializing the lattice by the global supercell
+ All the species have the same mass 1.0000000000
+ Long-range breakup parameters:
+ rc*kc = 15.0000000000; rc = 1.9474954980; kc = 7.7022000901; tol = 0.0003000000
+
+ Creating Structure Factor for periodic systems 7.7022000901
+ KContainer initialised with cutoff 7.7022000901
+ # of K-shell = 25
+ # of K points = 608
+
+ Particle set size: 8
+
+
+ Particle Set
+ ------------
+ Name: ion0 Offload :
+
+ Initializing the lattice by the global supercell
+ All the species have the same mass 21894.7135906000
+ Long-range breakup parameters:
+ rc*kc = 15.0000000000; rc = 1.9474954980; kc = 7.7022000901; tol = 0.0003000000
+
+ Creating Structure Factor for periodic systems 7.7022000901
+ KContainer initialised with cutoff 7.7022000901
+ # of K-shell = 25
+ # of K points = 608
+
+ Particle set size: 2
+
+
+ Many-body wavefunction
+ -------------------
+ Name: psi0 Tasking: no
+
+
+ Single particle orbitals (SPO) collection
+ -----------------------------------------
+ Name: bspline Type input: bspline
+
+ Created SPOSet builder named 'bspline' of type bspline
+
+ Single particle orbitals (SPO)
+ ------------------------------
+ Name: spo_ud Type: spline Builder class name: EinsplineSetBuilder
+
+ TileMatrix =
+ [ 1 0 0
+ 0 1 0
+ 0 0 1 ]
+ Reading 4 orbitals from HDF5 file.
+ HDF5 orbital file version 2.1.0
+ Reading orbital file in ESHDF format.
+ ESHDF orbital file version 2.1.0
+ Lattice =
+ [ 3.373161 3.373161 0.000000
+ 0.000000 3.373161 3.373161
+ 3.373161 0.000000 3.373161 ]
+ SuperLattice =
+ [ 3.373161 3.373161 0.000000
+ 0.000000 3.373161 3.373161
+ 3.373161 0.000000 3.373161 ]
+bands=4, elecs=8, spins=1, twists=4, muffin tins=0, core states=0
+atomic orbital=0
+Atom type(0) = 6
+Atom type(1) = 6
+ Read 29363 density G-vectors.
+ EinsplineSetBuilder found density in the HDF5 file.
+ Read 0 VHXC G-vectors.
+TIMER EinsplineSetBuilder::ReadOrbitalInfo 0.0278251560
+TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.0000004400
+Found 4 distinct supercell twists.
+number of things
+4
+4
+Super twist #0: [ 0.00000 0.00000 0.00000 ]
+Super twist #1: [ 0.50000 0.00000 0.00000 ]
+Super twist #2: [ 0.00000 0.50000 0.00000 ]
+Super twist #3: [ 0.50000 0.50000 0.00000 ]
+ Using supercell twist 1: [ 0.50000 0.00000 0.00000]
+4 complex-valued orbitals supplied by h5 can be expanded up to 4 SPOs.
+Sorting the bands now:
+We will read 4 distinct complex-valued orbitals from h5.
+There are 0 core states and 4 valence states.
+ Using complex valued spline SPOs with complex single precision storage (C2C).
+ Running on CPU.
+BandInfoGroup::selectBands bigspace has 4 distinct orbitals
+BandInfoGroup::selectBands using distinct orbitals [0,4)
+ Number of distinct bands 4
+ First Band index 0
+ First SPO index 0
+ Size of SPOs 4
+ ClassName = SplineC2C
+ Using complex einspline table
+NumDistinctOrbitals 4 numOrbs = 4
+B-spline mesh factor is 1.0000000000
+B-spline mesh size is (44, 44, 40)
+Maxmimum number of Gvecs 3992
+ Using meshsize= 44 44 40
+ vs input meshsize= 44 44 40
+MEMORY 2 MB allocated for the coefficients in 3D spline orbital representation
+Start transforming plane waves to 3D B-Splines.
+ Time to gather the table = 0.0000030710
+ Time to bcast the table = 0.0000002070
+ SplineSetReader initialize_spline_pio 0.4624844800 sec
+Time spent in creating B-spline SPOs 0.4695166810sec
+
+ Single Slater determinant
+ -------------------------
+
+ Determinant
+ -----------
+ Name: updet Spin group: 0 SPO name: spo_ud
+
+ Setting delay_rank to default value 1
+ Using rank-1 Sherman-Morrison Fahy update (SM1)
+ Running on CPU.
+
+
+ Determinant
+ -----------
+ Name: downdet Spin group: 1 SPO name: spo_ud
+
+ Setting delay_rank to default value 1
+ Using rank-1 Sherman-Morrison Fahy update (SM1)
+ Running on CPU.
+
+ Added a fermionic WaveFunctionComponent SlaterDet
+
+ Jastrow
+ -------
+ Name: J2 Type: Two-Body Function: bspline
+
+ Radial function for species: u - u
+ Number of parameters: 8
+ Cusp: -0.2500000000
+ Cutoff radius: 2.3851851232
+
+ Name Value Type Recompute Use Index
+ ---- ---------------------------- ---- --------- --- -----
+ uu_0 (2.576630e-01,0.000000e+00) 1 1 ON 0
+ uu_1 (1.796686e-01,0.000000e+00) 1 1 ON 1
+ uu_2 (1.326654e-01,0.000000e+00) 1 1 ON 2
+ uu_3 (9.407181e-02,0.000000e+00) 1 1 ON 3
+ uu_4 (6.267013e-02,0.000000e+00) 1 1 ON 4
+ uu_5 (3.899100e-02,0.000000e+00) 1 1 ON 5
+ uu_6 (2.070236e-02,0.000000e+00) 1 1 ON 6
+ uu_7 (9.229776e-03,0.000000e+00) 1 1 ON 7
+
+ Radial function for species: u - d
+ Number of parameters: 8
+ Cusp: -0.5
+ Cutoff radius: 2.38519
+
+ Name Value Type Recompute Use Index
+ ---- ---------------------------- ---- --------- --- -----
+ ud_0 (4.385892e-01,0.000000e+00) 1 1 ON 0
+ ud_1 (3.212399e-01,0.000000e+00) 1 1 ON 1
+ ud_2 (2.275448e-01,0.000000e+00) 1 1 ON 2
+ ud_3 (1.558506e-01,0.000000e+00) 1 1 ON 3
+ ud_4 (1.009589e-01,0.000000e+00) 1 1 ON 4
+ ud_5 (6.108434e-02,0.000000e+00) 1 1 ON 5
+ ud_6 (3.154274e-02,0.000000e+00) 1 1 ON 6
+ ud_7 (1.389486e-02,0.000000e+00) 1 1 ON 7
+
+ QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
+
+ Hamiltonian and observables
+ ---------------------------
+ Name: h0
+
+
+ Creating CoulombHandler with the Esler Optimized Breakup.
+ KContainer initialised with cutoff 44.3528
+ # of K-shell = 759
+ # of K points = 113394
+
+ NUMBER OF OPT_BREAK KVECS = 37906580313
+ finding kc: 7.7022 , 7.7022
+ LRBreakp parameter Kc =7.7022
+ Continuum approximation in k = [44.3528,3080.88)
+
+ LR Breakup chi^2 = 1.13641e-15
+ PBCAA self-interaction term -6.2993
+ PBCAA total constant -6.9387
+ Maximum K shell 24
+ Number of k vectors 608
+ Fixed Coulomb potential for e
+ e-e Madelung Const. =-0.32981
+ Vtot =0
+ QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
+QMCHamiltonian::addOperatorType added type coulomb named ElecElec
+ Clone CoulombHandler.
+ PBCAA self-interaction term -25.197
+ PBCAA total constant -25.837
+Checking ion-ion Ewald energy against reference...
+ Check passed.
+ Maximum K shell 24
+ Number of k vectors 608
+ Fixed Coulomb potential for ion0
+ e-e Madelung Const. =-0.32981
+ Vtot =-12.776
+ QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
+QMCHamiltonian::addOperatorType added type coulomb named IonIon
+
+ ECPotential builder for pseudopotential
+
+ Adding pseudopotential for C
+ Linear grid ri=0 rf=10 npts = 10001
+ ECPComponentBuilder::buildSemiLocalAndLocal
+WARNING Nrule was not determined from qmcpack input or pseudopotential file. Setting sensible default.
+ Assuming Hartree unit
+ Number of angular momentum channels 2
+ Maximum angular momentum channel 1
+ Creating a Linear Grid Rmax=1.7
+ Using global grid with delta = 0.001
+ Making L=1 a local potential with a radial cutoff of 9.999
+ Quadrature Nrule: 4
+ Non-local pseudopotential parameters
+ Maximum angular mementum = 0
+ Number of non-local channels = 1
+ l(0)=0
+ Cutoff radius = 1.7
+ Spherical grids and weights:
+ 1 0 0 0.08333333333
+ -1 1.224646799e-16 0 0.08333333333
+ 0.4472135955 0.894427191 0 0.08333333333
+ -0.4472135955 0.7236067977 0.5257311121 0.08333333333
+ 0.4472135955 0.2763932023 0.8506508084 0.08333333333
+ -0.4472135955 -0.2763932023 0.8506508084 0.08333333333
+ 0.4472135955 -0.7236067977 0.5257311121 0.08333333333
+ -0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
+ 0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
+ -0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
+ 0.4472135955 0.2763932023 -0.8506508084 0.08333333333
+ -0.4472135955 0.7236067977 -0.5257311121 0.08333333333
+ Maximum cutoff radius 1.7
+ Clone CoulombHandler.
+ Constant of PBCAB 1.278730019
+ Rcut 1.947495498
+ Maximum K shell 24
+ Number of k vectors 608
+ CoulombPBCAB::add
+ Setting a linear grid=[0,1.947495498) number of grid =1948
+ Creating the short-range pseudopotential for species 0
+ QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
+
+ Using NonLocalECP potential
+ Maximum grid on a sphere for NonLocalECPotential: 12
+ QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian
+QMCHamiltonian::addOperatorType added type pseudo named PseudoPot
+
+ === Initializing MPC interaction ===
+ Using 609 G-vectors for MPC interaction.
+ Using real-space box of size [20,20,20] for MPC spline.
+ Linear extrap = 4.733389420197e-01
+ Quadratic extrap = 4.733389419372e-01
+ Worst MPC discrepancy:
+ Linear Extrap : -9.98876324296009e-05
+ Quadratic Extrap: -9.98878520817298e-05
+ Constant potential = 1.836620918964e+01
+ === MPC interaction initialized ===
+
+ QMCHamiltonian::addOperator MPC to auxH
+QMCHamiltonian::addOperatorType added type MPC named MPC
+ Adding SpinDensity
+ QMCHamiltonian::addOperator SpinDensity to auxH
+QMCHamiltonian::addOperatorType added type spindensity named SpinDensity
+ QMCHamiltonian::addOperator KEcorr to auxH
+QMCHamiltonian::addOperatorType added type chiesa named KEcorr
+
+ QMCHamiltonian::add2WalkerProperty added
+ 7 to P::PropertyList
+ 54 to P::Collectables
+ starting Index of the observables in P::PropertyList = 9
+ParticleSetPool::randomize 0 ParticleSets.
+ Initialization Execution time = 5.0550e+00 secs
+=========================================================
+ Summary of QMC systems
+=========================================================
+ParticleSetPool has:
+
+ ParticleSet 'e' contains 8 particles : u(4) d(4)
+
+ u 3.9374397249e+00 2.3321094680e+00 3.8047523491e+00
+ u 4.2103088069e+00 5.4769036466e+00 4.8151171178e+00
+ u 2.5647157113e+00 2.8926509602e+00 3.7880088016e-01
+ u 1.8146969347e+00 2.6666965730e+00 3.9468651511e+00
+ d 3.8195914473e+00 4.3514874820e+00 5.2662541636e+00
+ d 3.0779162738e+00 2.4392021018e+00 3.6422501478e+00
+ d 3.1632209865e+00 3.2954428020e+00 5.2297173863e+00
+ d 1.8099438388e-01 1.2237200258e+00 1.4023376709e+00
+
+ Distance table for similar particles (A-A):
+ source/target: e
+ Using structure-of-arrays (SoA) data layout
+ Distance computations use general periodic cell in 3D with corner image checks.
+
+ Distance table for dissimilar particles (A-B):
+ source: ion0 target: e
+ Using structure-of-arrays (SoA) data layout
+ Distance computations use general periodic cell in 3D with corner image checks.
+
+
+ ParticleSet 'ion0' contains 2 particles : C(2)
+
+ C 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
+ C 1.6865805800e+00 1.6865805800e+00 1.6865805700e+00
+
+ Distance table for similar particles (A-A):
+ source/target: ion0
+ Using structure-of-arrays (SoA) data layout
+ Distance computations use general periodic cell in 3D with corner image checks.
+
+
+ Hamiltonian h0
+ Kinetic Kinetic energy
+ ElecElec CoulombPBCAA potential: e_e
+ IonIon CoulombPBCAA potential: ion0_ion0
+ LocalECP CoulombPBCAB potential source: ion0
+ NonLocalECP NonLocalECPotential: ion0
+
+
+=========================================================
+ Start VMC
+ File Root vmc.g001.s000 append = no
+=========================================================
+Resetting walkers
+ Adding 8 walkers to 0 existing sets
+ Total number of walkers: 8.0000000000e+00
+ Total weight: 8.0000000000e+00
+ Resetting Properties of the walkers 1 x 16
+
+
+ qmc_counter=0 my_counter=0
+ time step = 3.0000000000e-01
+ blocks = 100
+ steps = 50
+ substeps = 3
+ current = 0
+ target samples = 0.0000000000e+00
+ walkers/mpi = 8
+
+ stepsbetweensamples = 5050
+100
+0
+100
+100
+0
+0.0000000000e+00
+360000
+360000
+0
+5050
+0
+5050
+0.0000000000e+00
+0.0000000000e+00
+1.0000000000e+00
+50
+5050
+0
+0
+3
+3
+3.0000000000e-01
+3.0000000000e-01
+3.0000000000e-01
+yes
+yes
+8
+50
+50
+ DumpConfig==false Nothing (configurations, state) will be saved.
+ Walker Samples are dumped every 5050 steps.
+
+ Set drift_modifier UNR parameter a = 1.0000000000e+00
+ Adding a default LocalEnergyEstimator for the MainEstimator
+ Using CollectablesEstimator for collectables, e.g. sk, gofr, density
+ CloneManager::makeClones makes 8 clones for W/Psi/H.
+ Cloning methods for both Psi and H are used
+=========================================================
+--- Memory usage report : Memory Usage before cloning ---
+=========================================================
+Available memory on node 0, free + buffers : 2242 MiB
+Memory footprint by rank 0 on node 0 : 559 MiB
+=========================================================
+========================================================
+--- Memory usage report : Memory Usage after cloning ---
+========================================================
+Available memory on node 0, free + buffers : 2237 MiB
+Memory footprint by rank 0 on node 0 : 559 MiB
+========================================================
+ Initial partition of walkers 0 1 2 3 4 5 6 7 8
+
+ Using Particle by Particle moves
+ Walker moves with drift
+ Total Sample Size =0
+ Walker distribution on root = 0 1 2 3 4 5 6 7 8
+ Using Locality Approximation
+========================================================================
+--- Memory usage report : Memory Usage after the buffer registration ---
+========================================================================
+Available memory on node 0, free + buffers : 2229 MiB
+Memory footprint by rank 0 on node 0 : 559 MiB
+========================================================================
+ Anonymous Buffer size per walker : 20128 Bytes.
+MEMORY increase 0 MB VMC::resetRun
+====================================================
+ SimpleFixedNodeBranch::finalize after a VMC block
+ QMC counter = 0
+ time step = 0.3
+ reference energy = -11.5485
+ reference variance = 0.305799
+====================================================
+ QMC Execution time = 1.9190e+01 secs
+ Total Execution time = 1.9192e+01 secs
+
+=========================================================
+ A new xml input file : vmc.g001.s000.cont.xml
+
+Use --enable-timers= command line option to increase or decrease level of timing information
+Stack timer profile
+Timer Inclusive_time Exclusive_time Calls Time_per_call
+Total 24.2634 0.0003 1 24.263419077
+ Startup 5.0712 5.0712 1 5.071169471
+ VMC 19.1919 19.1919 1 19.191948237
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g001.twistnum_1.in.xml b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g001.twistnum_1.in.xml
new file mode 100644
index 0000000000..05e1a893dd
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g001.twistnum_1.in.xml
@@ -0,0 +1,88 @@
+
+
+
+
+
+
+
+
+ 3.37316115 3.37316115 -0.00000000
+ 0.00000000 3.37316115 3.37316115
+ 3.37316115 0.00000000 3.37316115
+
+
+ p p p
+
+ 15
+
+
+
+ -1
+ 1.0
+
+
+ -1
+ 1.0
+
+
+
+
+ 4
+ 4
+ 6
+ 21894.7135906
+
+ 0.00000000 0.00000000 0.00000000
+ 1.68658058 1.68658058 1.68658057
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+0.2576630369 0.1796686015 0.1326653657 0.09407180823 0.06267013118 0.03899100023
+0.02070235604 0.009229775746
+
+
+
+
+0.4385891515 0.3212399072 0.2275448261 0.1558506324 0.1009589176 0.06108433554
+0.03154274436 0.01389485975
+
+
+
+
+
+
+
+
+
+
+
+
+
+ 3 3 3
+
+
+
+
+
+
+ 1
+ 50
+ 100
+ 50
+ 3
+ 0.3
+
+
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g002.s000.scalar.dat b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g002.s000.scalar.dat
new file mode 100644
index 0000000000..3b1b45008a
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g002.s000.scalar.dat
@@ -0,0 +1,101 @@
+# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP MPC KEcorr BlockWeight BlockCPU AcceptRatio
+ 0 -1.1535376956e+01 1.3340619999e+02 -1.9997701241e+01 8.4623242856e+00 -3.1258008927e+00 -1.2775667455e+01 -4.9997144141e+00 9.0348152065e-01 -2.8819737567e+00 8.7789943302e-02 4.0000000000e+02 1.3632703750e-01 8.0708333333e-01
+ 1 -1.1536100497e+01 1.3341827515e+02 -2.0035665258e+01 8.4995647605e+00 -2.9826762081e+00 -1.2775667455e+01 -5.1778324254e+00 9.0051083058e-01 -2.7309933480e+00 8.7789943302e-02 4.0000000000e+02 1.0657796775e-01 8.0937500000e-01
+ 2 -1.1547972728e+01 1.3371313133e+02 -2.0313347113e+01 8.7653743851e+00 -2.9930814164e+00 -1.2775667455e+01 -5.2832428652e+00 7.3864462351e-01 -2.7366606664e+00 8.7789943302e-02 4.0000000000e+02 8.7773189375e-02 8.1531250000e-01
+ 3 -1.1555633702e+01 1.3381690379e+02 -1.9995379733e+01 8.4397460308e+00 -3.1264222286e+00 -1.2775667455e+01 -5.0696718539e+00 9.7638180440e-01 -2.8858433035e+00 8.7789943302e-02 4.0000000000e+02 1.2352265787e-01 8.0510416667e-01
+ 4 -1.1449232407e+01 1.3136038242e+02 -1.9409857166e+01 7.9606247589e+00 -3.0697103144e+00 -1.2775667455e+01 -4.3376039581e+00 7.7312456184e-01 -2.8128278977e+00 8.7789943302e-02 4.0000000000e+02 1.2652083800e-01 8.1395833333e-01
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+ 80 -1.1541363095e+01 1.3380732320e+02 -2.0426554994e+01 8.8851918987e+00 -3.0126774613e+00 -1.2775667455e+01 -5.3162960074e+00 6.7808592961e-01 -2.7606713441e+00 8.7789943302e-02 4.0000000000e+02 1.2294236175e-01 8.1770833333e-01
+ 81 -1.1550570497e+01 1.3370182307e+02 -1.9975822602e+01 8.4252521049e+00 -3.0516104511e+00 -1.2775667455e+01 -5.2441503137e+00 1.0956056177e+00 -2.8034058324e+00 8.7789943302e-02 4.0000000000e+02 1.2752916212e-01 8.1791666667e-01
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+ 84 -1.1499582025e+01 1.3251861284e+02 -2.0116424642e+01 8.6168426167e+00 -3.1533831460e+00 -1.2775667455e+01 -5.0326478796e+00 8.4527383859e-01 -2.9103922104e+00 8.7789943302e-02 4.0000000000e+02 1.1362556700e-01 8.0833333333e-01
+ 85 -1.1572200745e+01 1.3420415864e+02 -2.0295502643e+01 8.7233018981e+00 -3.0482101593e+00 -1.2775667455e+01 -5.5447780184e+00 1.0731529897e+00 -2.7806168962e+00 8.7789943302e-02 4.0000000000e+02 1.2270968350e-01 8.0812500000e-01
+ 86 -1.1553337137e+01 1.3377315078e+02 -2.0338300476e+01 8.7849633392e+00 -3.0789240232e+00 -1.2775667455e+01 -5.5178270800e+00 1.0341180819e+00 -2.8359322219e+00 8.7789943302e-02 4.0000000000e+02 9.7041186750e-02 8.1406250000e-01
+ 87 -1.1518248086e+01 1.3294008009e+02 -1.9961120970e+01 8.4428728849e+00 -3.0500269471e+00 -1.2775667455e+01 -5.0356045754e+00 9.0017800701e-01 -2.7984812561e+00 8.7789943302e-02 4.0000000000e+02 1.2304870162e-01 8.1281250000e-01
+ 88 -1.1454906376e+01 1.3149867195e+02 -1.9707479798e+01 8.2525734220e+00 -3.1112160047e+00 -1.2775667455e+01 -4.5698007594e+00 7.4920442077e-01 -2.8433358933e+00 8.7789943302e-02 4.0000000000e+02 1.0612599663e-01 8.1625000000e-01
+ 89 -1.1572141607e+01 1.3419652930e+02 -2.0170472700e+01 8.5983310938e+00 -3.0819668819e+00 -1.2775667455e+01 -5.1058516179e+00 7.9301325434e-01 -2.8284904213e+00 8.7789943302e-02 4.0000000000e+02 1.2976784800e-01 8.1260416667e-01
+ 90 -1.1557956350e+01 1.3393386538e+02 -2.0338738365e+01 8.7807820154e+00 -3.0380303353e+00 -1.2775667455e+01 -5.4229980958e+00 8.9795752099e-01 -2.7798627426e+00 8.7789943302e-02 4.0000000000e+02 1.1858659575e-01 8.0531250000e-01
+ 91 -1.1493101263e+01 1.3235171537e+02 -2.0101835470e+01 8.6087342074e+00 -2.9778903476e+00 -1.2775667455e+01 -5.2719092248e+00 9.2363155698e-01 -2.7067757138e+00 8.7789943302e-02 4.0000000000e+02 1.1832491000e-01 8.1322916667e-01
+ 92 -1.1527700750e+01 1.3317254331e+02 -2.0099267509e+01 8.5715667585e+00 -3.0601976411e+00 -1.2775667455e+01 -5.0464833194e+00 7.8308090693e-01 -2.8116751710e+00 8.7789943302e-02 4.0000000000e+02 1.0266319150e-01 8.1229166667e-01
+ 93 -1.1559540245e+01 1.3393910844e+02 -2.0430249068e+01 8.8707088236e+00 -3.0314403854e+00 -1.2775667455e+01 -5.6051768614e+00 9.8203563331e-01 -2.7912043725e+00 8.7789943302e-02 4.0000000000e+02 1.3977723363e-01 8.0885416667e-01
+ 94 -1.1569346417e+01 1.3418596713e+02 -1.9965716753e+01 8.3963703361e+00 -3.0659710674e+00 -1.2775667455e+01 -5.1279413117e+00 1.0038630813e+00 -2.8272860046e+00 8.7789943302e-02 4.0000000000e+02 1.3244408037e-01 8.0947916667e-01
+ 95 -1.1532200688e+01 1.3325139323e+02 -2.0114660163e+01 8.5824594749e+00 -3.0968635058e+00 -1.2775667455e+01 -5.1579978498e+00 9.1586864764e-01 -2.8439513066e+00 8.7789943302e-02 4.0000000000e+02 1.0822514538e-01 8.0572916667e-01
+ 96 -1.1574768419e+01 1.3426618702e+02 -2.0339392870e+01 8.7646244505e+00 -3.1082408611e+00 -1.2775667455e+01 -5.5905274846e+00 1.1350429308e+00 -2.8584452643e+00 8.7789943302e-02 4.0000000000e+02 1.3165196338e-01 8.0718750000e-01
+ 97 -1.1550140618e+01 1.3363910153e+02 -2.0535862786e+01 8.9857221680e+00 -3.0326491037e+00 -1.2775667455e+01 -5.4994814319e+00 7.7193520409e-01 -2.7890297414e+00 8.7789943302e-02 4.0000000000e+02 8.5347910000e-02 8.1187500000e-01
+ 98 -1.1564479757e+01 1.3402228207e+02 -1.9983070264e+01 8.4185905070e+00 -3.1269068920e+00 -1.2775667455e+01 -5.0592959091e+00 9.7879999212e-01 -2.8705784223e+00 8.7789943302e-02 4.0000000000e+02 1.0011597287e-01 8.1187500000e-01
+ 99 -1.1546603172e+01 1.3362392665e+02 -1.9995514242e+01 8.4489110705e+00 -2.9196998982e+00 -1.2775667455e+01 -5.1852688228e+00 8.8512193359e-01 -2.6625025379e+00 8.7789943302e-02 4.0000000000e+02 9.4747193375e-02 8.1041666667e-01
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g002.twistnum_2.in.g002.qmc b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g002.twistnum_2.in.g002.qmc
new file mode 100644
index 0000000000..e1ef7cd016
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g002.twistnum_2.in.g002.qmc
@@ -0,0 +1,507 @@
+ Input file(s): vmc.g000.twistnum_0.in.xml vmc.g001.twistnum_1.in.xml vmc.g002.twistnum_2.in.xml vmc.g003.twistnum_3.in.xml
+
+=====================================================
+ QMCPACK 3.11.9
+
+ (c) Copyright 2003- QMCPACK developers
+
+ Please cite:
+ J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
+ https://doi.org/10.1088/1361-648X/aab9c3
+
+ Git branch: develop
+ Last git commit: 3f2d934734d48fba2af177e61e6b39d844e0bf1b
+ Last git commit date: Wed Dec 1 21:17:16 2021 -0600
+ Last git commit subject: Merge pull request #3635 from QMCPACK/fix_He_test
+=====================================================
+ Global options
+
+ Total number of MPI ranks = 4
+ Number of MPI groups = 4
+ MPI group ID = 2
+ Number of ranks in group = 1
+ MPI ranks per node = 4
+ OMP 1st level threads = 8
+ OMP nested threading disabled or only 1 thread on the 2nd level
+
+ Precision used in this calculation, see definitions in the manual:
+ Base precision = double
+ Full precision = double
+
+ CPU only build
+ Timer build option is enabled. Current timer level is coarse
+
+ Input XML = vmc.g002.twistnum_2.in.xml
+
+ Project = vmc
+ date = 2021-12-17 13:04:35 EST
+ host = WorkshopVBX
+
+ hamiltonian has MPC. Will read density if it is found.
+
+
+ Random Number
+ -------------
+ Offset for the random number seeds based on time: 307
+
+ Range of prime numbers to use as seeds over processors and threads = 2039-2293
+
+
+ Lattice
+ -------
+ Simulation cell radius = 1.947495 bohr
+ Wigner-Seitz cell radius = 2.385185 bohr
+
+ Lattice (bohr): 3.3731611500 3.3731611500 -0.0000000000
+ 0.0000000000 3.3731611500 3.3731611500
+ 3.3731611500 0.0000000000 3.3731611500
+
+ Boundary Conditions: p p p
+
+ Volume (bohr^3) = 76.7611133056
+
+ Reciprocal vectors without 2*pi.
+ g_1 = 0.1482289098 0.1482289098 -0.1482289098
+ g_2 = -0.1482289098 0.1482289098 0.1482289098
+ g_3 = 0.1482289098 -0.1482289098 0.1482289098
+
+ Metric tensor in real-space.
+ h_1 = 22.7564322877 11.3782161439 11.3782161439
+ h_2 = 11.3782161439 22.7564322877 11.3782161439
+ h_3 = 11.3782161439 11.3782161439 22.7564322877
+
+ Metric tensor in g-space.
+ h_1 = 2.6022368383 -0.8674122794 -0.8674122794
+ h_2 = -0.8674122794 2.6022368383 -0.8674122794
+ h_3 = -0.8674122794 -0.8674122794 2.6022368383
+
+ Particle Set
+ ------------
+ Name: e Offload :
+
+ Initializing the lattice by the global supercell
+ All the species have the same mass 1.0000000000
+ Long-range breakup parameters:
+ rc*kc = 15.0000000000; rc = 1.9474954980; kc = 7.7022000901; tol = 0.0003000000
+
+ Creating Structure Factor for periodic systems 7.7022000901
+ KContainer initialised with cutoff 7.7022000901
+ # of K-shell = 25
+ # of K points = 608
+
+ Particle set size: 8
+
+
+ Particle Set
+ ------------
+ Name: ion0 Offload :
+
+ Initializing the lattice by the global supercell
+ All the species have the same mass 21894.7135906000
+ Long-range breakup parameters:
+ rc*kc = 15.0000000000; rc = 1.9474954980; kc = 7.7022000901; tol = 0.0003000000
+
+ Creating Structure Factor for periodic systems 7.7022000901
+ KContainer initialised with cutoff 7.7022000901
+ # of K-shell = 25
+ # of K points = 608
+
+ Particle set size: 2
+
+
+ Many-body wavefunction
+ -------------------
+ Name: psi0 Tasking: no
+
+
+ Single particle orbitals (SPO) collection
+ -----------------------------------------
+ Name: bspline Type input: bspline
+
+ Created SPOSet builder named 'bspline' of type bspline
+
+ Single particle orbitals (SPO)
+ ------------------------------
+ Name: spo_ud Type: spline Builder class name: EinsplineSetBuilder
+
+ TileMatrix =
+ [ 1 0 0
+ 0 1 0
+ 0 0 1 ]
+ Reading 4 orbitals from HDF5 file.
+ HDF5 orbital file version 2.1.0
+ Reading orbital file in ESHDF format.
+ ESHDF orbital file version 2.1.0
+ Lattice =
+ [ 3.373161 3.373161 0.000000
+ 0.000000 3.373161 3.373161
+ 3.373161 0.000000 3.373161 ]
+ SuperLattice =
+ [ 3.373161 3.373161 0.000000
+ 0.000000 3.373161 3.373161
+ 3.373161 0.000000 3.373161 ]
+bands=4, elecs=8, spins=1, twists=4, muffin tins=0, core states=0
+atomic orbital=0
+Atom type(0) = 6
+Atom type(1) = 6
+ Read 29363 density G-vectors.
+ EinsplineSetBuilder found density in the HDF5 file.
+ Read 0 VHXC G-vectors.
+TIMER EinsplineSetBuilder::ReadOrbitalInfo 0.0262345470
+TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.0000004480
+Found 4 distinct supercell twists.
+number of things
+4
+4
+Super twist #0: [ 0.00000 0.00000 0.00000 ]
+Super twist #1: [ 0.50000 0.00000 0.00000 ]
+Super twist #2: [ 0.00000 0.50000 0.00000 ]
+Super twist #3: [ 0.50000 0.50000 0.00000 ]
+ Using supercell twist 2: [ 0.00000 0.50000 0.00000]
+4 complex-valued orbitals supplied by h5 can be expanded up to 4 SPOs.
+Sorting the bands now:
+We will read 4 distinct complex-valued orbitals from h5.
+There are 0 core states and 4 valence states.
+ Using complex valued spline SPOs with complex single precision storage (C2C).
+ Running on CPU.
+BandInfoGroup::selectBands bigspace has 4 distinct orbitals
+BandInfoGroup::selectBands using distinct orbitals [0,4)
+ Number of distinct bands 4
+ First Band index 0
+ First SPO index 0
+ Size of SPOs 4
+ ClassName = SplineC2C
+ Using complex einspline table
+NumDistinctOrbitals 4 numOrbs = 4
+B-spline mesh factor is 1.0000000000
+B-spline mesh size is (44, 44, 40)
+Maxmimum number of Gvecs 3992
+ Using meshsize= 44 44 40
+ vs input meshsize= 44 44 40
+MEMORY 2 MB allocated for the coefficients in 3D spline orbital representation
+Start transforming plane waves to 3D B-Splines.
+ Time to gather the table = 0.0000512450
+ Time to bcast the table = 0.0000003450
+ SplineSetReader initialize_spline_pio 0.4572500870 sec
+Time spent in creating B-spline SPOs 0.4628140340sec
+
+ Single Slater determinant
+ -------------------------
+
+ Determinant
+ -----------
+ Name: updet Spin group: 0 SPO name: spo_ud
+
+ Setting delay_rank to default value 1
+ Using rank-1 Sherman-Morrison Fahy update (SM1)
+ Running on CPU.
+
+
+ Determinant
+ -----------
+ Name: downdet Spin group: 1 SPO name: spo_ud
+
+ Setting delay_rank to default value 1
+ Using rank-1 Sherman-Morrison Fahy update (SM1)
+ Running on CPU.
+
+ Added a fermionic WaveFunctionComponent SlaterDet
+
+ Jastrow
+ -------
+ Name: J2 Type: Two-Body Function: bspline
+
+ Radial function for species: u - u
+ Number of parameters: 8
+ Cusp: -0.2500000000
+ Cutoff radius: 2.3851851232
+
+ Name Value Type Recompute Use Index
+ ---- ---------------------------- ---- --------- --- -----
+ uu_0 (2.576630e-01,0.000000e+00) 1 1 ON 0
+ uu_1 (1.796686e-01,0.000000e+00) 1 1 ON 1
+ uu_2 (1.326654e-01,0.000000e+00) 1 1 ON 2
+ uu_3 (9.407181e-02,0.000000e+00) 1 1 ON 3
+ uu_4 (6.267013e-02,0.000000e+00) 1 1 ON 4
+ uu_5 (3.899100e-02,0.000000e+00) 1 1 ON 5
+ uu_6 (2.070236e-02,0.000000e+00) 1 1 ON 6
+ uu_7 (9.229776e-03,0.000000e+00) 1 1 ON 7
+
+ Radial function for species: u - d
+ Number of parameters: 8
+ Cusp: -0.5
+ Cutoff radius: 2.38519
+
+ Name Value Type Recompute Use Index
+ ---- ---------------------------- ---- --------- --- -----
+ ud_0 (4.385892e-01,0.000000e+00) 1 1 ON 0
+ ud_1 (3.212399e-01,0.000000e+00) 1 1 ON 1
+ ud_2 (2.275448e-01,0.000000e+00) 1 1 ON 2
+ ud_3 (1.558506e-01,0.000000e+00) 1 1 ON 3
+ ud_4 (1.009589e-01,0.000000e+00) 1 1 ON 4
+ ud_5 (6.108434e-02,0.000000e+00) 1 1 ON 5
+ ud_6 (3.154274e-02,0.000000e+00) 1 1 ON 6
+ ud_7 (1.389486e-02,0.000000e+00) 1 1 ON 7
+
+ QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
+
+ Hamiltonian and observables
+ ---------------------------
+ Name: h0
+
+
+ Creating CoulombHandler with the Esler Optimized Breakup.
+ KContainer initialised with cutoff 44.3528
+ # of K-shell = 759
+ # of K points = 113394
+
+ NUMBER OF OPT_BREAK KVECS = 37906580313
+ finding kc: 7.7022 , 7.7022
+ LRBreakp parameter Kc =7.7022
+ Continuum approximation in k = [44.3528,3080.88)
+
+ LR Breakup chi^2 = 1.13641e-15
+ PBCAA self-interaction term -6.2993
+ PBCAA total constant -6.9387
+ Maximum K shell 24
+ Number of k vectors 608
+ Fixed Coulomb potential for e
+ e-e Madelung Const. =-0.32981
+ Vtot =0
+ QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
+QMCHamiltonian::addOperatorType added type coulomb named ElecElec
+ Clone CoulombHandler.
+ PBCAA self-interaction term -25.197
+ PBCAA total constant -25.837
+Checking ion-ion Ewald energy against reference...
+ Check passed.
+ Maximum K shell 24
+ Number of k vectors 608
+ Fixed Coulomb potential for ion0
+ e-e Madelung Const. =-0.32981
+ Vtot =-12.776
+ QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
+QMCHamiltonian::addOperatorType added type coulomb named IonIon
+
+ ECPotential builder for pseudopotential
+
+ Adding pseudopotential for C
+ Linear grid ri=0 rf=10 npts = 10001
+ ECPComponentBuilder::buildSemiLocalAndLocal
+WARNING Nrule was not determined from qmcpack input or pseudopotential file. Setting sensible default.
+ Assuming Hartree unit
+ Number of angular momentum channels 2
+ Maximum angular momentum channel 1
+ Creating a Linear Grid Rmax=1.7
+ Using global grid with delta = 0.001
+ Making L=1 a local potential with a radial cutoff of 9.999
+ Quadrature Nrule: 4
+ Non-local pseudopotential parameters
+ Maximum angular mementum = 0
+ Number of non-local channels = 1
+ l(0)=0
+ Cutoff radius = 1.7
+ Spherical grids and weights:
+ 1 0 0 0.08333333333
+ -1 1.224646799e-16 0 0.08333333333
+ 0.4472135955 0.894427191 0 0.08333333333
+ -0.4472135955 0.7236067977 0.5257311121 0.08333333333
+ 0.4472135955 0.2763932023 0.8506508084 0.08333333333
+ -0.4472135955 -0.2763932023 0.8506508084 0.08333333333
+ 0.4472135955 -0.7236067977 0.5257311121 0.08333333333
+ -0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
+ 0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
+ -0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
+ 0.4472135955 0.2763932023 -0.8506508084 0.08333333333
+ -0.4472135955 0.7236067977 -0.5257311121 0.08333333333
+ Maximum cutoff radius 1.7
+ Clone CoulombHandler.
+ Constant of PBCAB 1.278730019
+ Rcut 1.947495498
+ Maximum K shell 24
+ Number of k vectors 608
+ CoulombPBCAB::add
+ Setting a linear grid=[0,1.947495498) number of grid =1948
+ Creating the short-range pseudopotential for species 0
+ QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
+
+ Using NonLocalECP potential
+ Maximum grid on a sphere for NonLocalECPotential: 12
+ QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian
+QMCHamiltonian::addOperatorType added type pseudo named PseudoPot
+
+ === Initializing MPC interaction ===
+ Using 609 G-vectors for MPC interaction.
+ Using real-space box of size [20,20,20] for MPC spline.
+ Linear extrap = 4.733389420197e-01
+ Quadratic extrap = 4.733389419372e-01
+ Worst MPC discrepancy:
+ Linear Extrap : -9.98876324296009e-05
+ Quadratic Extrap: -9.98878520817298e-05
+ Constant potential = 1.836620918964e+01
+ === MPC interaction initialized ===
+
+ QMCHamiltonian::addOperator MPC to auxH
+QMCHamiltonian::addOperatorType added type MPC named MPC
+ Adding SpinDensity
+ QMCHamiltonian::addOperator SpinDensity to auxH
+QMCHamiltonian::addOperatorType added type spindensity named SpinDensity
+ QMCHamiltonian::addOperator KEcorr to auxH
+QMCHamiltonian::addOperatorType added type chiesa named KEcorr
+
+ QMCHamiltonian::add2WalkerProperty added
+ 7 to P::PropertyList
+ 54 to P::Collectables
+ starting Index of the observables in P::PropertyList = 9
+ParticleSetPool::randomize 0 ParticleSets.
+ Initialization Execution time = 5.0711e+00 secs
+=========================================================
+ Summary of QMC systems
+=========================================================
+ParticleSetPool has:
+
+ ParticleSet 'e' contains 8 particles : u(4) d(4)
+
+ u 2.3543787377e+00 2.2067850192e+00 4.2178971202e+00
+ u 3.5204479603e+00 3.2696131936e+00 5.2206446070e+00
+ u 3.5255900935e+00 6.3553312834e+00 3.5230324733e+00
+ u 4.9236967474e+00 4.3393310750e+00 3.9726440447e+00
+ d 5.8410570477e+00 3.6209198091e+00 3.4741331980e+00
+ d 1.9603742849e+00 3.2807000734e+00 4.7681223045e+00
+ d 2.4713333188e+00 2.6426930564e+00 2.0175604545e+00
+ d 4.9877491225e+00 2.2083172786e+00 3.4722867933e+00
+
+ Distance table for similar particles (A-A):
+ source/target: e
+ Using structure-of-arrays (SoA) data layout
+ Distance computations use general periodic cell in 3D with corner image checks.
+
+ Distance table for dissimilar particles (A-B):
+ source: ion0 target: e
+ Using structure-of-arrays (SoA) data layout
+ Distance computations use general periodic cell in 3D with corner image checks.
+
+
+ ParticleSet 'ion0' contains 2 particles : C(2)
+
+ C 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
+ C 1.6865805800e+00 1.6865805800e+00 1.6865805700e+00
+
+ Distance table for similar particles (A-A):
+ source/target: ion0
+ Using structure-of-arrays (SoA) data layout
+ Distance computations use general periodic cell in 3D with corner image checks.
+
+
+ Hamiltonian h0
+ Kinetic Kinetic energy
+ ElecElec CoulombPBCAA potential: e_e
+ IonIon CoulombPBCAA potential: ion0_ion0
+ LocalECP CoulombPBCAB potential source: ion0
+ NonLocalECP NonLocalECPotential: ion0
+
+
+=========================================================
+ Start VMC
+ File Root vmc.g002.s000 append = no
+=========================================================
+Resetting walkers
+ Adding 8 walkers to 0 existing sets
+ Total number of walkers: 8.0000000000e+00
+ Total weight: 8.0000000000e+00
+ Resetting Properties of the walkers 1 x 16
+
+
+ qmc_counter=0 my_counter=0
+ time step = 3.0000000000e-01
+ blocks = 100
+ steps = 50
+ substeps = 3
+ current = 0
+ target samples = 0.0000000000e+00
+ walkers/mpi = 8
+
+ stepsbetweensamples = 5050
+100
+0
+100
+100
+0
+0.0000000000e+00
+360000
+360000
+0
+5050
+0
+5050
+0.0000000000e+00
+0.0000000000e+00
+1.0000000000e+00
+50
+5050
+0
+0
+3
+3
+3.0000000000e-01
+3.0000000000e-01
+3.0000000000e-01
+yes
+yes
+8
+50
+50
+ DumpConfig==false Nothing (configurations, state) will be saved.
+ Walker Samples are dumped every 5050 steps.
+
+ Set drift_modifier UNR parameter a = 1.0000000000e+00
+ Adding a default LocalEnergyEstimator for the MainEstimator
+ Using CollectablesEstimator for collectables, e.g. sk, gofr, density
+ CloneManager::makeClones makes 8 clones for W/Psi/H.
+ Cloning methods for both Psi and H are used
+=========================================================
+--- Memory usage report : Memory Usage before cloning ---
+=========================================================
+Available memory on node 0, free + buffers : 2242 MiB
+Memory footprint by rank 0 on node 0 : 560 MiB
+=========================================================
+========================================================
+--- Memory usage report : Memory Usage after cloning ---
+========================================================
+Available memory on node 0, free + buffers : 2240 MiB
+Memory footprint by rank 0 on node 0 : 560 MiB
+========================================================
+ Initial partition of walkers 0 1 2 3 4 5 6 7 8
+
+ Using Particle by Particle moves
+ Walker moves with drift
+ Total Sample Size =0
+ Walker distribution on root = 0 1 2 3 4 5 6 7 8
+ Using Locality Approximation
+========================================================================
+--- Memory usage report : Memory Usage after the buffer registration ---
+========================================================================
+Available memory on node 0, free + buffers : 2232 MiB
+Memory footprint by rank 0 on node 0 : 560 MiB
+========================================================================
+ Anonymous Buffer size per walker : 20128 Bytes.
+MEMORY increase 0 MB VMC::resetRun
+====================================================
+ SimpleFixedNodeBranch::finalize after a VMC block
+ QMC counter = 0
+ time step = 0.3
+ reference energy = -11.5433
+ reference variance = 0.310697
+====================================================
+ QMC Execution time = 1.9030e+01 secs
+ Total Execution time = 1.9033e+01 secs
+
+=========================================================
+ A new xml input file : vmc.g002.s000.cont.xml
+
+Use --enable-timers= command line option to increase or decrease level of timing information
+Stack timer profile
+Timer Inclusive_time Exclusive_time Calls Time_per_call
+Total 24.1044 0.0004 1 24.104402784
+ Startup 5.0712 5.0712 1 5.071161219
+ VMC 19.0328 19.0328 1 19.032828192
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g002.twistnum_2.in.xml b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g002.twistnum_2.in.xml
new file mode 100644
index 0000000000..1fa4096ed1
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g002.twistnum_2.in.xml
@@ -0,0 +1,88 @@
+
+
+
+
+
+
+
+
+ 3.37316115 3.37316115 -0.00000000
+ 0.00000000 3.37316115 3.37316115
+ 3.37316115 0.00000000 3.37316115
+
+
+ p p p
+
+ 15
+
+
+
+ -1
+ 1.0
+
+
+ -1
+ 1.0
+
+
+
+
+ 4
+ 4
+ 6
+ 21894.7135906
+
+ 0.00000000 0.00000000 0.00000000
+ 1.68658058 1.68658058 1.68658057
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+0.2576630369 0.1796686015 0.1326653657 0.09407180823 0.06267013118 0.03899100023
+0.02070235604 0.009229775746
+
+
+
+
+0.4385891515 0.3212399072 0.2275448261 0.1558506324 0.1009589176 0.06108433554
+0.03154274436 0.01389485975
+
+
+
+
+
+
+
+
+
+
+
+
+
+ 3 3 3
+
+
+
+
+
+
+ 1
+ 50
+ 100
+ 50
+ 3
+ 0.3
+
+
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g003.s000.scalar.dat b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g003.s000.scalar.dat
new file mode 100644
index 0000000000..ef8563c133
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g003.s000.scalar.dat
@@ -0,0 +1,101 @@
+# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP MPC KEcorr BlockWeight BlockCPU AcceptRatio
+ 0 -1.1840310800e+01 1.4049508818e+02 -1.9731202138e+01 7.8908913382e+00 -3.2332410473e+00 -1.2775667455e+01 -4.9007484450e+00 1.1784548092e+00 -2.9891528698e+00 8.7789943302e-02 4.0000000000e+02 1.4961570475e-01 8.2083333333e-01
+ 1 -1.1810464597e+01 1.3977940682e+02 -1.9403699703e+01 7.5932351055e+00 -3.1803998550e+00 -1.2775667455e+01 -4.6626716522e+00 1.2150392592e+00 -2.9332610251e+00 8.7789943302e-02 4.0000000000e+02 1.4199972287e-01 8.2093750000e-01
+ 2 -1.1853675457e+01 1.4080516157e+02 -1.9415192831e+01 7.5615173734e+00 -3.1842840731e+00 -1.2775667455e+01 -4.9212661213e+00 1.4660248186e+00 -2.9258992336e+00 8.7789943302e-02 4.0000000000e+02 1.2703432313e-01 8.2781250000e-01
+ 3 -1.1875485193e+01 1.4135356509e+02 -1.9731715407e+01 7.8562302135e+00 -3.0724738880e+00 -1.2775667455e+01 -5.2252326566e+00 1.3416585926e+00 -2.8419549212e+00 8.7789943302e-02 4.0000000000e+02 1.0966789200e-01 8.2385416667e-01
+ 4 -1.1810222860e+01 1.3975070030e+02 -1.9391429400e+01 7.5812065395e+00 -3.2234798693e+00 -1.2775667455e+01 -4.4971999058e+00 1.1049178302e+00 -2.9769159829e+00 8.7789943302e-02 4.0000000000e+02 1.1618990200e-01 8.2916666667e-01
+ 5 -1.1764056956e+01 1.3867917311e+02 -1.9214433820e+01 7.4503768637e+00 -3.1473960073e+00 -1.2775667455e+01 -4.4138607971e+00 1.1224904394e+00 -2.8860893677e+00 8.7789943302e-02 4.0000000000e+02 1.0343020675e-01 8.2906250000e-01
+ 6 -1.1831274358e+01 1.4022368765e+02 -1.9767121573e+01 7.9358472149e+00 -3.1086057072e+00 -1.2775667455e+01 -5.0775770198e+00 1.1947286091e+00 -2.8523674613e+00 8.7789943302e-02 4.0000000000e+02 1.3114112362e-01 8.2614583333e-01
+ 7 -1.1791468125e+01 1.3931543637e+02 -1.9522025542e+01 7.7305574176e+00 -3.1903069755e+00 -1.2775667455e+01 -4.5595569310e+00 1.0035058192e+00 -2.9429562351e+00 8.7789943302e-02 4.0000000000e+02 1.1048193462e-01 8.2541666667e-01
+ 8 -1.1780873326e+01 1.3907623410e+02 -1.9495449925e+01 7.7145765993e+00 -3.1351558195e+00 -1.2775667455e+01 -4.5293065880e+00 9.4467993733e-01 -2.8777809804e+00 8.7789943302e-02 4.0000000000e+02 1.0894539500e-01 8.2781250000e-01
+ 9 -1.1817974811e+01 1.3989891036e+02 -1.9440625249e+01 7.6226504380e+00 -3.0175488568e+00 -1.2775667455e+01 -4.9347969707e+00 1.2873880331e+00 -2.7593523402e+00 8.7789943302e-02 4.0000000000e+02 8.0328051500e-02 8.1781250000e-01
+ 10 -1.1870542554e+01 1.4114343115e+02 -1.9728381812e+01 7.8578392584e+00 -3.1270195416e+00 -1.2775667455e+01 -4.9176049976e+00 1.0919101820e+00 -2.8846379533e+00 8.7789943302e-02 4.0000000000e+02 1.3011615812e-01 8.2343750000e-01
+ 11 -1.1777828336e+01 1.3899458159e+02 -1.9608453859e+01 7.8306255227e+00 -3.2273444086e+00 -1.2775667455e+01 -4.5627066328e+00 9.5726463768e-01 -2.9760819236e+00 8.7789943302e-02 4.0000000000e+02 8.9809399125e-02 8.3135416667e-01
+ 12 -1.1826023785e+01 1.4013746997e+02 -1.9494167425e+01 7.6681436399e+00 -3.2242384955e+00 -1.2775667455e+01 -4.6260470371e+00 1.1317855630e+00 -2.9720857910e+00 8.7789943302e-02 4.0000000000e+02 1.0383243488e-01 8.2510416667e-01
+ 13 -1.1848953241e+01 1.4063716961e+02 -1.9617959862e+01 7.7690066215e+00 -3.0389162187e+00 -1.2775667455e+01 -4.9328733733e+00 1.1294971847e+00 -2.8005997128e+00 8.7789943302e-02 4.0000000000e+02 1.3027259575e-01 8.2166666667e-01
+ 14 -1.1842489601e+01 1.4049573014e+02 -1.9791655948e+01 7.9491663472e+00 -3.2060518419e+00 -1.2775667455e+01 -5.1870581246e+00 1.3771214736e+00 -2.9568897410e+00 8.7789943302e-02 4.0000000000e+02 1.0036950063e-01 8.2260416667e-01
+ 15 -1.1806587767e+01 1.3962524762e+02 -1.9620408583e+01 7.8138208158e+00 -2.9930358225e+00 -1.2775667455e+01 -4.7676541153e+00 9.1594880980e-01 -2.7355061895e+00 8.7789943302e-02 4.0000000000e+02 1.0634513225e-01 8.1458333333e-01
+ 16 -1.1847897991e+01 1.4063814156e+02 -1.9470353391e+01 7.6224553993e+00 -3.1034559638e+00 -1.2775667455e+01 -4.5627744377e+00 9.7154446589e-01 -2.8525918428e+00 8.7789943302e-02 4.0000000000e+02 1.1660108988e-01 8.2979166667e-01
+ 17 -1.1852877939e+01 1.4080913802e+02 -1.9805635230e+01 7.9527572907e+00 -3.1153531398e+00 -1.2775667455e+01 -5.1146272287e+00 1.2000125935e+00 -2.8621226766e+00 8.7789943302e-02 4.0000000000e+02 8.7291970125e-02 8.2218750000e-01
+ 18 -1.1830945537e+01 1.4023038672e+02 -1.9662441231e+01 7.8314956940e+00 -3.1636910756e+00 -1.2775667455e+01 -4.8914585232e+00 1.1683758228e+00 -2.9213040718e+00 8.7789943302e-02 4.0000000000e+02 1.1987473125e-01 8.2187500000e-01
+ 19 -1.1780254184e+01 1.3901433835e+02 -1.9338136459e+01 7.5578822758e+00 -3.2206613834e+00 -1.2775667455e+01 -4.4180683342e+00 1.0762607131e+00 -2.9576508620e+00 8.7789943302e-02 4.0000000000e+02 9.8298358125e-02 8.1958333333e-01
+ 20 -1.1826490036e+01 1.4014297822e+02 -1.9807882231e+01 7.9813921949e+00 -3.0902827833e+00 -1.2775667455e+01 -4.8893395308e+00 9.4740753827e-01 -2.8346799218e+00 8.7789943302e-02 4.0000000000e+02 1.3602367063e-01 8.2947916667e-01
+ 21 -1.1778458406e+01 1.3905440205e+02 -1.9334323069e+01 7.5558646631e+00 -3.1208353975e+00 -1.2775667455e+01 -4.5762988378e+00 1.1384786216e+00 -2.8669303530e+00 8.7789943302e-02 4.0000000000e+02 1.3621126063e-01 8.2687500000e-01
+ 22 -1.1827200745e+01 1.4012100212e+02 -1.9584350951e+01 7.7571502067e+00 -3.1703759430e+00 -1.2775667455e+01 -4.6438166071e+00 1.0055090537e+00 -2.9271673957e+00 8.7789943302e-02 4.0000000000e+02 1.4464090288e-01 8.2302083333e-01
+ 23 -1.1803652491e+01 1.3964216686e+02 -1.9361373460e+01 7.5577209692e+00 -3.0647012346e+00 -1.2775667455e+01 -4.4355675998e+00 9.1456282965e-01 -2.8000355049e+00 8.7789943302e-02 4.0000000000e+02 1.2083598150e-01 8.2958333333e-01
+ 24 -1.1828813756e+01 1.4018976821e+02 -1.9227389413e+01 7.3985756571e+00 -3.2658904204e+00 -1.2775667455e+01 -4.1562030600e+00 9.7037152212e-01 -3.0170605860e+00 8.7789943302e-02 4.0000000000e+02 1.2525077600e-01 8.2864583333e-01
+ 25 -1.1819728231e+01 1.4003810021e+02 -1.9884210023e+01 8.0644817918e+00 -3.1853143461e+00 -1.2775667455e+01 -4.9495812459e+00 1.0263530237e+00 -2.9416182989e+00 8.7789943302e-02 4.0000000000e+02 1.1111960612e-01 8.2114583333e-01
+ 26 -1.1777895492e+01 1.3899405017e+02 -1.9293289485e+01 7.5153939927e+00 -3.1240278211e+00 -1.2775667455e+01 -4.4750521245e+00 1.0814579154e+00 -2.8686008974e+00 8.7789943302e-02 4.0000000000e+02 1.1226384537e-01 8.2531250000e-01
+ 27 -1.1794175889e+01 1.3934487557e+02 -1.9477309137e+01 7.6831332478e+00 -3.2209930577e+00 -1.2775667455e+01 -4.4418215183e+00 9.6117289420e-01 -2.9712177809e+00 8.7789943302e-02 4.0000000000e+02 1.1066384850e-01 8.3218750000e-01
+ 28 -1.1810583885e+01 1.3975180030e+02 -1.9338482727e+01 7.5278988424e+00 -3.1451851981e+00 -1.2775667455e+01 -4.6920319253e+00 1.2744018511e+00 -2.8879888483e+00 8.7789943302e-02 4.0000000000e+02 1.2958802712e-01 8.2895833333e-01
+ 29 -1.1794520072e+01 1.3941160456e+02 -1.9616439300e+01 7.8219192285e+00 -3.1719684163e+00 -1.2775667455e+01 -4.7492861218e+00 1.0804826928e+00 -2.9125000440e+00 8.7789943302e-02 4.0000000000e+02 1.0810854087e-01 8.2322916667e-01
+ 30 -1.1825566052e+01 1.4008136242e+02 -1.9767452836e+01 7.9418867848e+00 -3.1089545494e+00 -1.2775667455e+01 -5.0979289367e+00 1.2150981046e+00 -2.8644307808e+00 8.7789943302e-02 4.0000000000e+02 1.0740928612e-01 8.1968750000e-01
+ 31 -1.1822535648e+01 1.4009609071e+02 -1.9238544790e+01 7.4160091412e+00 -3.0419685656e+00 -1.2775667455e+01 -4.5210862740e+00 1.1001775050e+00 -2.7742560997e+00 8.7789943302e-02 4.0000000000e+02 1.2005284825e-01 8.2708333333e-01
+ 32 -1.1873743368e+01 1.4124666261e+02 -1.9713267910e+01 7.8395245420e+00 -3.1250090419e+00 -1.2775667455e+01 -5.5603171456e+00 1.7477257328e+00 -2.8762776823e+00 8.7789943302e-02 4.0000000000e+02 1.1961804337e-01 8.1843750000e-01
+ 33 -1.1834340378e+01 1.4031601049e+02 -1.9754839973e+01 7.9204995946e+00 -3.1470511871e+00 -1.2775667455e+01 -4.9720733132e+00 1.1399519826e+00 -2.8954530918e+00 8.7789943302e-02 4.0000000000e+02 8.8449267500e-02 8.2250000000e-01
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+ 98 -1.1806706170e+01 1.3967847807e+02 -1.9400191724e+01 7.5934855535e+00 -3.1639966267e+00 -1.2775667455e+01 -4.5012238641e+00 1.0406962219e+00 -2.9127408283e+00 8.7789943302e-02 4.0000000000e+02 1.1407452713e-01 8.2229166667e-01
+ 99 -1.1810804937e+01 1.3975559390e+02 -1.9477472829e+01 7.6666678915e+00 -3.2985358986e+00 -1.2775667455e+01 -4.3094828130e+00 9.0621333797e-01 -3.0463314587e+00 8.7789943302e-02 4.0000000000e+02 1.2762744387e-01 8.2854166667e-01
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g003.twistnum_3.in.g003.qmc b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g003.twistnum_3.in.g003.qmc
new file mode 100644
index 0000000000..6323691470
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g003.twistnum_3.in.g003.qmc
@@ -0,0 +1,507 @@
+ Input file(s): vmc.g000.twistnum_0.in.xml vmc.g001.twistnum_1.in.xml vmc.g002.twistnum_2.in.xml vmc.g003.twistnum_3.in.xml
+
+=====================================================
+ QMCPACK 3.11.9
+
+ (c) Copyright 2003- QMCPACK developers
+
+ Please cite:
+ J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
+ https://doi.org/10.1088/1361-648X/aab9c3
+
+ Git branch: develop
+ Last git commit: 3f2d934734d48fba2af177e61e6b39d844e0bf1b
+ Last git commit date: Wed Dec 1 21:17:16 2021 -0600
+ Last git commit subject: Merge pull request #3635 from QMCPACK/fix_He_test
+=====================================================
+ Global options
+
+ Total number of MPI ranks = 4
+ Number of MPI groups = 4
+ MPI group ID = 3
+ Number of ranks in group = 1
+ MPI ranks per node = 4
+ OMP 1st level threads = 8
+ OMP nested threading disabled or only 1 thread on the 2nd level
+
+ Precision used in this calculation, see definitions in the manual:
+ Base precision = double
+ Full precision = double
+
+ CPU only build
+ Timer build option is enabled. Current timer level is coarse
+
+ Input XML = vmc.g003.twistnum_3.in.xml
+
+ Project = vmc
+ date = 2021-12-17 13:04:35 EST
+ host = WorkshopVBX
+
+ hamiltonian has MPC. Will read density if it is found.
+
+
+ Random Number
+ -------------
+ Offset for the random number seeds based on time: 307
+
+ Range of prime numbers to use as seeds over processors and threads = 2039-2293
+
+
+ Lattice
+ -------
+ Simulation cell radius = 1.947495 bohr
+ Wigner-Seitz cell radius = 2.385185 bohr
+
+ Lattice (bohr): 3.3731611500 3.3731611500 -0.0000000000
+ 0.0000000000 3.3731611500 3.3731611500
+ 3.3731611500 0.0000000000 3.3731611500
+
+ Boundary Conditions: p p p
+
+ Volume (bohr^3) = 76.7611133056
+
+ Reciprocal vectors without 2*pi.
+ g_1 = 0.1482289098 0.1482289098 -0.1482289098
+ g_2 = -0.1482289098 0.1482289098 0.1482289098
+ g_3 = 0.1482289098 -0.1482289098 0.1482289098
+
+ Metric tensor in real-space.
+ h_1 = 22.7564322877 11.3782161439 11.3782161439
+ h_2 = 11.3782161439 22.7564322877 11.3782161439
+ h_3 = 11.3782161439 11.3782161439 22.7564322877
+
+ Metric tensor in g-space.
+ h_1 = 2.6022368383 -0.8674122794 -0.8674122794
+ h_2 = -0.8674122794 2.6022368383 -0.8674122794
+ h_3 = -0.8674122794 -0.8674122794 2.6022368383
+
+ Particle Set
+ ------------
+ Name: e Offload :
+
+ Initializing the lattice by the global supercell
+ All the species have the same mass 1.0000000000
+ Long-range breakup parameters:
+ rc*kc = 15.0000000000; rc = 1.9474954980; kc = 7.7022000901; tol = 0.0003000000
+
+ Creating Structure Factor for periodic systems 7.7022000901
+ KContainer initialised with cutoff 7.7022000901
+ # of K-shell = 25
+ # of K points = 608
+
+ Particle set size: 8
+
+
+ Particle Set
+ ------------
+ Name: ion0 Offload :
+
+ Initializing the lattice by the global supercell
+ All the species have the same mass 21894.7135906000
+ Long-range breakup parameters:
+ rc*kc = 15.0000000000; rc = 1.9474954980; kc = 7.7022000901; tol = 0.0003000000
+
+ Creating Structure Factor for periodic systems 7.7022000901
+ KContainer initialised with cutoff 7.7022000901
+ # of K-shell = 25
+ # of K points = 608
+
+ Particle set size: 2
+
+
+ Many-body wavefunction
+ -------------------
+ Name: psi0 Tasking: no
+
+
+ Single particle orbitals (SPO) collection
+ -----------------------------------------
+ Name: bspline Type input: bspline
+
+ Created SPOSet builder named 'bspline' of type bspline
+
+ Single particle orbitals (SPO)
+ ------------------------------
+ Name: spo_ud Type: spline Builder class name: EinsplineSetBuilder
+
+ TileMatrix =
+ [ 1 0 0
+ 0 1 0
+ 0 0 1 ]
+ Reading 4 orbitals from HDF5 file.
+ HDF5 orbital file version 2.1.0
+ Reading orbital file in ESHDF format.
+ ESHDF orbital file version 2.1.0
+ Lattice =
+ [ 3.373161 3.373161 0.000000
+ 0.000000 3.373161 3.373161
+ 3.373161 0.000000 3.373161 ]
+ SuperLattice =
+ [ 3.373161 3.373161 0.000000
+ 0.000000 3.373161 3.373161
+ 3.373161 0.000000 3.373161 ]
+bands=4, elecs=8, spins=1, twists=4, muffin tins=0, core states=0
+atomic orbital=0
+Atom type(0) = 6
+Atom type(1) = 6
+ Read 29363 density G-vectors.
+ EinsplineSetBuilder found density in the HDF5 file.
+ Read 0 VHXC G-vectors.
+TIMER EinsplineSetBuilder::ReadOrbitalInfo 0.0252321660
+TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.0000009320
+Found 4 distinct supercell twists.
+number of things
+4
+4
+Super twist #0: [ 0.00000 0.00000 0.00000 ]
+Super twist #1: [ 0.50000 0.00000 0.00000 ]
+Super twist #2: [ 0.00000 0.50000 0.00000 ]
+Super twist #3: [ 0.50000 0.50000 0.00000 ]
+ Using supercell twist 3: [ 0.50000 0.50000 0.00000]
+4 complex-valued orbitals supplied by h5 can be expanded up to 4 SPOs.
+Sorting the bands now:
+We will read 4 distinct complex-valued orbitals from h5.
+There are 0 core states and 4 valence states.
+ Using complex valued spline SPOs with complex single precision storage (C2C).
+ Running on CPU.
+BandInfoGroup::selectBands bigspace has 4 distinct orbitals
+BandInfoGroup::selectBands using distinct orbitals [0,4)
+ Number of distinct bands 4
+ First Band index 0
+ First SPO index 0
+ Size of SPOs 4
+ ClassName = SplineC2C
+ Using complex einspline table
+NumDistinctOrbitals 4 numOrbs = 4
+B-spline mesh factor is 1.0000000000
+B-spline mesh size is (44, 44, 40)
+Maxmimum number of Gvecs 3992
+ Using meshsize= 44 44 40
+ vs input meshsize= 44 44 40
+MEMORY 2 MB allocated for the coefficients in 3D spline orbital representation
+Start transforming plane waves to 3D B-Splines.
+ Time to gather the table = 0.0000034520
+ Time to bcast the table = 0.0000002160
+ SplineSetReader initialize_spline_pio 0.4510520990 sec
+Time spent in creating B-spline SPOs 0.4588554400sec
+
+ Single Slater determinant
+ -------------------------
+
+ Determinant
+ -----------
+ Name: updet Spin group: 0 SPO name: spo_ud
+
+ Setting delay_rank to default value 1
+ Using rank-1 Sherman-Morrison Fahy update (SM1)
+ Running on CPU.
+
+
+ Determinant
+ -----------
+ Name: downdet Spin group: 1 SPO name: spo_ud
+
+ Setting delay_rank to default value 1
+ Using rank-1 Sherman-Morrison Fahy update (SM1)
+ Running on CPU.
+
+ Added a fermionic WaveFunctionComponent SlaterDet
+
+ Jastrow
+ -------
+ Name: J2 Type: Two-Body Function: bspline
+
+ Radial function for species: u - u
+ Number of parameters: 8
+ Cusp: -0.2500000000
+ Cutoff radius: 2.3851851232
+
+ Name Value Type Recompute Use Index
+ ---- ---------------------------- ---- --------- --- -----
+ uu_0 (2.576630e-01,0.000000e+00) 1 1 ON 0
+ uu_1 (1.796686e-01,0.000000e+00) 1 1 ON 1
+ uu_2 (1.326654e-01,0.000000e+00) 1 1 ON 2
+ uu_3 (9.407181e-02,0.000000e+00) 1 1 ON 3
+ uu_4 (6.267013e-02,0.000000e+00) 1 1 ON 4
+ uu_5 (3.899100e-02,0.000000e+00) 1 1 ON 5
+ uu_6 (2.070236e-02,0.000000e+00) 1 1 ON 6
+ uu_7 (9.229776e-03,0.000000e+00) 1 1 ON 7
+
+ Radial function for species: u - d
+ Number of parameters: 8
+ Cusp: -0.5
+ Cutoff radius: 2.38519
+
+ Name Value Type Recompute Use Index
+ ---- ---------------------------- ---- --------- --- -----
+ ud_0 (4.385892e-01,0.000000e+00) 1 1 ON 0
+ ud_1 (3.212399e-01,0.000000e+00) 1 1 ON 1
+ ud_2 (2.275448e-01,0.000000e+00) 1 1 ON 2
+ ud_3 (1.558506e-01,0.000000e+00) 1 1 ON 3
+ ud_4 (1.009589e-01,0.000000e+00) 1 1 ON 4
+ ud_5 (6.108434e-02,0.000000e+00) 1 1 ON 5
+ ud_6 (3.154274e-02,0.000000e+00) 1 1 ON 6
+ ud_7 (1.389486e-02,0.000000e+00) 1 1 ON 7
+
+ QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
+
+ Hamiltonian and observables
+ ---------------------------
+ Name: h0
+
+
+ Creating CoulombHandler with the Esler Optimized Breakup.
+ KContainer initialised with cutoff 44.3528
+ # of K-shell = 759
+ # of K points = 113394
+
+ NUMBER OF OPT_BREAK KVECS = 37906580313
+ finding kc: 7.7022 , 7.7022
+ LRBreakp parameter Kc =7.7022
+ Continuum approximation in k = [44.3528,3080.88)
+
+ LR Breakup chi^2 = 1.13641e-15
+ PBCAA self-interaction term -6.2993
+ PBCAA total constant -6.9387
+ Maximum K shell 24
+ Number of k vectors 608
+ Fixed Coulomb potential for e
+ e-e Madelung Const. =-0.32981
+ Vtot =0
+ QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
+QMCHamiltonian::addOperatorType added type coulomb named ElecElec
+ Clone CoulombHandler.
+ PBCAA self-interaction term -25.197
+ PBCAA total constant -25.837
+Checking ion-ion Ewald energy against reference...
+ Check passed.
+ Maximum K shell 24
+ Number of k vectors 608
+ Fixed Coulomb potential for ion0
+ e-e Madelung Const. =-0.32981
+ Vtot =-12.776
+ QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
+QMCHamiltonian::addOperatorType added type coulomb named IonIon
+
+ ECPotential builder for pseudopotential
+
+ Adding pseudopotential for C
+ Linear grid ri=0 rf=10 npts = 10001
+ ECPComponentBuilder::buildSemiLocalAndLocal
+WARNING Nrule was not determined from qmcpack input or pseudopotential file. Setting sensible default.
+ Assuming Hartree unit
+ Number of angular momentum channels 2
+ Maximum angular momentum channel 1
+ Creating a Linear Grid Rmax=1.7
+ Using global grid with delta = 0.001
+ Making L=1 a local potential with a radial cutoff of 9.999
+ Quadrature Nrule: 4
+ Non-local pseudopotential parameters
+ Maximum angular mementum = 0
+ Number of non-local channels = 1
+ l(0)=0
+ Cutoff radius = 1.7
+ Spherical grids and weights:
+ 1 0 0 0.08333333333
+ -1 1.224646799e-16 0 0.08333333333
+ 0.4472135955 0.894427191 0 0.08333333333
+ -0.4472135955 0.7236067977 0.5257311121 0.08333333333
+ 0.4472135955 0.2763932023 0.8506508084 0.08333333333
+ -0.4472135955 -0.2763932023 0.8506508084 0.08333333333
+ 0.4472135955 -0.7236067977 0.5257311121 0.08333333333
+ -0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
+ 0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
+ -0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
+ 0.4472135955 0.2763932023 -0.8506508084 0.08333333333
+ -0.4472135955 0.7236067977 -0.5257311121 0.08333333333
+ Maximum cutoff radius 1.7
+ Clone CoulombHandler.
+ Constant of PBCAB 1.278730019
+ Rcut 1.947495498
+ Maximum K shell 24
+ Number of k vectors 608
+ CoulombPBCAB::add
+ Setting a linear grid=[0,1.947495498) number of grid =1948
+ Creating the short-range pseudopotential for species 0
+ QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
+
+ Using NonLocalECP potential
+ Maximum grid on a sphere for NonLocalECPotential: 12
+ QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian
+QMCHamiltonian::addOperatorType added type pseudo named PseudoPot
+
+ === Initializing MPC interaction ===
+ Using 609 G-vectors for MPC interaction.
+ Using real-space box of size [20,20,20] for MPC spline.
+ Linear extrap = 4.733389420197e-01
+ Quadratic extrap = 4.733389419372e-01
+ Worst MPC discrepancy:
+ Linear Extrap : -9.98876324296009e-05
+ Quadratic Extrap: -9.98878520817298e-05
+ Constant potential = 1.836620918964e+01
+ === MPC interaction initialized ===
+
+ QMCHamiltonian::addOperator MPC to auxH
+QMCHamiltonian::addOperatorType added type MPC named MPC
+ Adding SpinDensity
+ QMCHamiltonian::addOperator SpinDensity to auxH
+QMCHamiltonian::addOperatorType added type spindensity named SpinDensity
+ QMCHamiltonian::addOperator KEcorr to auxH
+QMCHamiltonian::addOperatorType added type chiesa named KEcorr
+
+ QMCHamiltonian::add2WalkerProperty added
+ 7 to P::PropertyList
+ 54 to P::Collectables
+ starting Index of the observables in P::PropertyList = 9
+ParticleSetPool::randomize 0 ParticleSets.
+ Initialization Execution time = 4.9958e+00 secs
+=========================================================
+ Summary of QMC systems
+=========================================================
+ParticleSetPool has:
+
+ ParticleSet 'e' contains 8 particles : u(4) d(4)
+
+ u 3.7133638321e+00 5.0756283221e+00 3.7001793736e+00
+ u 2.8829061313e+00 4.3696068617e+00 4.8715596902e+00
+ u 2.6819331834e+00 1.0850866185e+00 2.2891240874e+00
+ u 4.0227294919e+00 5.0252632828e+00 5.0510567239e+00
+ d 3.7066071802e+00 3.5140990981e+00 5.7826779895e+00
+ d 1.2055207372e+00 1.2768186022e-01 1.2295325765e+00
+ d 4.4799623922e+00 2.2035192419e+00 3.3606406266e+00
+ d 4.2493540886e+00 4.7310598708e+00 3.5430730648e+00
+
+ Distance table for similar particles (A-A):
+ source/target: e
+ Using structure-of-arrays (SoA) data layout
+ Distance computations use general periodic cell in 3D with corner image checks.
+
+ Distance table for dissimilar particles (A-B):
+ source: ion0 target: e
+ Using structure-of-arrays (SoA) data layout
+ Distance computations use general periodic cell in 3D with corner image checks.
+
+
+ ParticleSet 'ion0' contains 2 particles : C(2)
+
+ C 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
+ C 1.6865805800e+00 1.6865805800e+00 1.6865805700e+00
+
+ Distance table for similar particles (A-A):
+ source/target: ion0
+ Using structure-of-arrays (SoA) data layout
+ Distance computations use general periodic cell in 3D with corner image checks.
+
+
+ Hamiltonian h0
+ Kinetic Kinetic energy
+ ElecElec CoulombPBCAA potential: e_e
+ IonIon CoulombPBCAA potential: ion0_ion0
+ LocalECP CoulombPBCAB potential source: ion0
+ NonLocalECP NonLocalECPotential: ion0
+
+
+=========================================================
+ Start VMC
+ File Root vmc.g003.s000 append = no
+=========================================================
+Resetting walkers
+ Adding 8 walkers to 0 existing sets
+ Total number of walkers: 8.0000000000e+00
+ Total weight: 8.0000000000e+00
+ Resetting Properties of the walkers 1 x 16
+
+
+ qmc_counter=0 my_counter=0
+ time step = 3.0000000000e-01
+ blocks = 100
+ steps = 50
+ substeps = 3
+ current = 0
+ target samples = 0.0000000000e+00
+ walkers/mpi = 8
+
+ stepsbetweensamples = 5050
+100
+0
+100
+100
+0
+0.0000000000e+00
+360000
+360000
+0
+5050
+0
+5050
+0.0000000000e+00
+0.0000000000e+00
+1.0000000000e+00
+50
+5050
+0
+0
+3
+3
+3.0000000000e-01
+3.0000000000e-01
+3.0000000000e-01
+yes
+yes
+8
+50
+50
+ DumpConfig==false Nothing (configurations, state) will be saved.
+ Walker Samples are dumped every 5050 steps.
+
+ Set drift_modifier UNR parameter a = 1.0000000000e+00
+ Adding a default LocalEnergyEstimator for the MainEstimator
+ Using CollectablesEstimator for collectables, e.g. sk, gofr, density
+ CloneManager::makeClones makes 8 clones for W/Psi/H.
+ Cloning methods for both Psi and H are used
+=========================================================
+--- Memory usage report : Memory Usage before cloning ---
+=========================================================
+Available memory on node 0, free + buffers : 2241 MiB
+Memory footprint by rank 0 on node 0 : 559 MiB
+=========================================================
+========================================================
+--- Memory usage report : Memory Usage after cloning ---
+========================================================
+Available memory on node 0, free + buffers : 2239 MiB
+Memory footprint by rank 0 on node 0 : 559 MiB
+========================================================
+ Initial partition of walkers 0 1 2 3 4 5 6 7 8
+
+ Using Particle by Particle moves
+ Walker moves with drift
+ Total Sample Size =0
+ Walker distribution on root = 0 1 2 3 4 5 6 7 8
+ Using Locality Approximation
+========================================================================
+--- Memory usage report : Memory Usage after the buffer registration ---
+========================================================================
+Available memory on node 0, free + buffers : 2233 MiB
+Memory footprint by rank 0 on node 0 : 559 MiB
+========================================================================
+ Anonymous Buffer size per walker : 20128 Bytes.
+MEMORY increase 0 MB VMC::resetRun
+====================================================
+ SimpleFixedNodeBranch::finalize after a VMC block
+ QMC counter = 0
+ time step = 0.3
+ reference energy = -11.8175
+ reference variance = 0.294209
+====================================================
+ QMC Execution time = 1.8875e+01 secs
+ Total Execution time = 1.8878e+01 secs
+
+=========================================================
+ A new xml input file : vmc.g003.s000.cont.xml
+
+Use --enable-timers= command line option to increase or decrease level of timing information
+Stack timer profile
+Timer Inclusive_time Exclusive_time Calls Time_per_call
+Total 23.9493 0.0003 1 23.949327019
+ Startup 5.0710 5.0710 1 5.070990845
+ VMC 18.8781 18.8781 1 18.878075166
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g003.twistnum_3.in.xml b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g003.twistnum_3.in.xml
new file mode 100644
index 0000000000..c54e360c29
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.g003.twistnum_3.in.xml
@@ -0,0 +1,88 @@
+
+
+
+
+
+
+
+
+ 3.37316115 3.37316115 -0.00000000
+ 0.00000000 3.37316115 3.37316115
+ 3.37316115 0.00000000 3.37316115
+
+
+ p p p
+
+ 15
+
+
+
+ -1
+ 1.0
+
+
+ -1
+ 1.0
+
+
+
+
+ 4
+ 4
+ 6
+ 21894.7135906
+
+ 0.00000000 0.00000000 0.00000000
+ 1.68658058 1.68658058 1.68658057
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+0.2576630369 0.1796686015 0.1326653657 0.09407180823 0.06267013118 0.03899100023
+0.02070235604 0.009229775746
+
+
+
+
+0.4385891515 0.3212399072 0.2275448261 0.1558506324 0.1009589176 0.06108433554
+0.03154274436 0.01389485975
+
+
+
+
+
+
+
+
+
+
+
+
+
+ 3 3 3
+
+
+
+
+
+
+ 1
+ 50
+ 100
+ 50
+ 3
+ 0.3
+
+
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.in b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.in
new file mode 100644
index 0000000000..b1e70f3520
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.in
@@ -0,0 +1,4 @@
+vmc.g000.twistnum_0.in.xml
+vmc.g001.twistnum_1.in.xml
+vmc.g002.twistnum_2.in.xml
+vmc.g003.twistnum_3.in.xml
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.info.xml b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.info.xml
new file mode 100644
index 0000000000..f392fbc7c3
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.info.xml
@@ -0,0 +1,44 @@
+
+
+
+ 1
+ true
+ 8
+ true
+ false
+
+
+ no
+ no
+
+ Total
+ 24.3006
+ 0.000340613
+ 1
+
+
+ Startup
+ 5.0709
+ 5.0709
+ 1
+
+
+ VMC
+ 19.2294
+ 19.2294
+ 1
+
+
+
+
+
+
+ e
+ 8
+
+
+ ion0
+ 2
+
+
+
diff --git a/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.out b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.out
new file mode 100644
index 0000000000..752db01345
--- /dev/null
+++ b/nexus/tests/unit/test_qdens_radial_files/diamond_twist/vmc/vmc.out
@@ -0,0 +1,2 @@
+
+QMCPACK execution completed successfully