Nexus: Extend excitations to allow 'lowest' gap

nexus/examples/qmcpack/rsqmc_misc/excited/vmc_excitation_alternatives.py

@@ -0,0 +1,355 @@
+#! /usr/bin/env python3
+
+from nexus import settings,job,run_project
+from nexus import generate_physical_system
+from nexus import generate_pwscf
+from nexus import generate_pw2qmcpack
+from nexus import generate_qmcpack,vmc
+from structure import *
+
+'''
+This nexus example shows a variety of ways that excitations can be specified.
+'''
+
+settings(
+    pseudo_dir    = '../../pseudopotentials',
+    runs          = './runs_excitation_alternatives'
+    status_only   = 0,
+    generate_only = 0,
+    sleep         = 3,
+    machine       = 'ws16'
+    )
+
+#Input structure
+dia = 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]],
+    C      = 4
+    )
+
+kg = dia.structure.kgrid_from_kspacing(0.3) # Get SCF kmesh from k-spacing
+
+scf = generate_pwscf(
+    identifier   = 'scf',
+    path         = 'diamond/scf',
+    job          = job(nodes=1,app='pw.x',hours=1),
+    input_type   = 'generic',
+    calculation  = 'scf',
+    nspin        = 2,
+    input_dft    = 'lda', 
+    ecutwfc      = 200,   
+    conv_thr     = 1e-8, 
+    nosym        = False,
+    wf_collect   = False,
+    system       = dia,
+    tot_magnetization = 0,
+    kgrid        = kg,
+    kshift       = (0,0,0),
+    pseudos      = ['C.BFD.upf'], 
+    )
+
+nscf = generate_pwscf(
+    identifier   = 'nscf',
+    path         = 'diamond/nscf',
+    job          = job(nodes=1,app='pw.x',hours=1),
+    input_type   = 'generic',
+    calculation  = 'nscf',
+    input_dft    = 'lda',
+    ecutwfc      = 200,
+    nspin        = 2,
+    conv_thr     = 1e-8,
+    nosym        = True,
+    wf_collect   = True,
+    system       = dia,
+    nbnd         = 8,      #a sensible nbnd value can be given
+    verbosity    = 'high', #verbosity must be set to high
+    pseudos      = ['C.BFD.upf'],
+    dependencies = (scf,'charge_density'),
+    )
+
+conv = generate_pw2qmcpack(
+    identifier   = 'conv',
+    path         = 'diamond/nscf',
+    job          = job(cores=1,app='pw2qmcpack.x', hours = 1),
+    write_psir   = False,
+    dependencies = (nscf,'orbitals'),
+    )
+
+opt = generate_qmcpack(
+    identifier      = 'opt',
+    path            = 'diamond/opt',
+    job             = job(cores=16,threads=16,app='qmcpack', hours = 1),
+    input_type      = 'basic',
+    system          = dia,
+    pseudos         = ['C.BFD.xml'],
+    twistnum        = 0,
+    J2              = True,         # Add a 2-body B-spline Jastrow
+    spin_polarized  = True,
+    qmc             = 'opt',        # Do a wavefunction optimization
+    minmethod       = 'oneshift',   # Optimization algorithm (assumes energy minimization)
+    init_cycles     = 4,            # First 4 iterations allow large parameter changes
+    cycles          = 10,           # 8 subsequent iterations with smaller parameter changes
+    warmupsteps     = 8,            # First 8 steps are not recorded
+    blocks          = 100,          # Number of blocks to write in the .scalar.dat file
+    timestep        = 0.4,          # MC step size (nothing to do with time for VMC)
+    init_minwalkers = 0.01,         # Smaller values -> bigger parameter change
+    minwalkers      = 0.5,          #
+    samples         = 5000,         # VMC samples per iteration
+    use_nonlocalpp_deriv = False,
+    dependencies    = (conv,'orbitals'),
+    )
+
+################################################################################
+############ Ground State at Gamma #############################################
+################################################################################
+qmc_ground = generate_qmcpack(
+    det_format     = 'old',
+    identifier     = 'vmc',
+    path           = 'diamond/vmc_ground',
+    job            = job(cores=16,threads=16,app='qmcpack', hours = 1),
+    input_type     = 'basic',
+    spin_polarized = True,
+    twistnum        = 0,
+    system         = dia,
+    pseudos        = ['C.BFD.xml'],
+    jastrows       = [],
+    calculations   = [
+        vmc(
+            warmupsteps =  20,
+            blocks      = 2400,
+            steps       =  25,
+            substeps    =   2,
+            timestep    =  .4,
+            )
+        ],
+    dependencies = [(conv,'orbitals'),
+                    (opt,'jastrow')],
+    )
+
+################################################################################
+############ Single Determinant Excitations ####################################
+################################################################################
+
+# up channel, gamma vb gamma cb
+qmc_optical = generate_qmcpack(
+    det_format     = 'old',
+    identifier     = 'vmc',
+    path           = 'diamond/vmc_optical_up_g-vb-g-cb',
+    job            = job(cores=16,threads=16,app='qmcpack', hours = 1),
+    input_type     = 'basic',
+    spin_polarized = True,
+    system         = dia,
+    twistnum        = 0,
+    excitation     = ['up', 'gamma vb gamma cb'],
+    pseudos        = ['C.BFD.xml'],
+    jastrows       = [],
+    calculations   = [
+        vmc(
+            warmupsteps =  20,
+            blocks      = 2400,
+            steps       =  25,
+            substeps    =   2,
+            timestep    =  .4,
+            )
+        ],
+    dependencies = [(conv,'orbitals'),
+                    (opt,'jastrow')],
+    )
+
+# up channel, band index 
+qmc_optical = generate_qmcpack(
+    det_format     = 'old',
+    identifier     = 'vmc',
+    path           = 'diamond/vmc_optical_up_band-index',
+    job            = job(cores=16,threads=16,app='qmcpack', hours = 1),
+    input_type     = 'basic',
+    spin_polarized = True,
+    system         = dia,
+    twistnum        = 0,
+    excitation     = ['up', '0 3 0 4'],
+    pseudos        = ['C.BFD.xml'],
+    jastrows       = [],
+    calculations   = [
+        vmc(
+            warmupsteps =  20,
+            blocks      = 2400,
+            steps       =  25,
+            substeps    =   2,
+            timestep    =  .4,
+            )
+        ],
+    dependencies = [(conv,'orbitals'),
+                    (opt,'jastrow')],
+    )
+
+# up channel, energy index
+qmc_optical = generate_qmcpack(
+    det_format     = 'old',
+    identifier     = 'vmc',
+    path           = 'diamond/vmc_optical_up_energy-index',
+    job            = job(cores=16,threads=16,app='qmcpack', hours = 1),
+    input_type     = 'basic',
+    spin_polarized = True,
+    system         = dia,
+    twistnum        = 0,
+    excitation     = ['up', '-4 +5'],
+    pseudos        = ['C.BFD.xml'],
+    jastrows       = [],
+    calculations   = [
+        vmc(
+            warmupsteps =  20,
+            blocks      = 2400,
+            steps       =  25,
+            substeps    =   2,
+            timestep    =  .4,
+            )
+        ],
+    dependencies = [(conv,'orbitals'),
+                    (opt,'jastrow')],
+    )
+
+# up channel, lowest index
+qmc_optical = generate_qmcpack(
+    skip_submit    = 0,
+    det_format     = 'old',
+    identifier     = 'vmc',
+    path           = 'diamond/vmc_optical_up_lowest',
+    job            = job(cores=16,threads=16,app='qmcpack', hours = 1),
+    input_type     = 'basic',
+    spin_polarized = True,
+    system         = dia,
+    twistnum        = 0,
+    excitation     = ['up', 'lowest'],
+    pseudos        = ['C.BFD.xml'],
+    jastrows       = [],
+    calculations   = [
+        vmc(
+            warmupsteps =  20,
+            blocks      = 2400,
+            steps       =  25,
+            substeps    =   2,
+            timestep    =  .4,
+            )
+        ],
+    dependencies = [(conv,'orbitals'),
+                    (opt,'jastrow')],
+    )
+
+################################################################################
+############ Triplet Excitations ###############################################
+################################################################################
+
+# triplet, energy index
+qmc_optical = generate_qmcpack(
+    det_format     = 'old',
+    identifier     = 'vmc',
+    path           = 'diamond/vmc_optical_triplet_energy-index',
+    job            = job(cores=16,threads=16,app='qmcpack', hours = 1),
+    input_type     = 'basic',
+    spin_polarized = True,
+    system         = dia,
+    twistnum        = 0,
+    excitation     = ['triplet', '-4 +5'],
+    pseudos        = ['C.BFD.xml'],
+    jastrows       = [],
+    calculations   = [
+        vmc(
+            warmupsteps =  20,
+            blocks      = 2400,
+            steps       =  25,
+            substeps    =   2,
+            timestep    =  .4,
+            )
+        ],
+    dependencies = [(conv,'orbitals'),
+                    (opt,'jastrow')],
+    )
+
+# triplet, lowest
+qmc_optical = generate_qmcpack(
+    det_format     = 'old',
+    identifier     = 'vmc',
+    path           = 'diamond/vmc_optical_triplet_lowest',
+    job            = job(cores=16,threads=16,app='qmcpack', hours = 1),
+    input_type     = 'basic',
+    spin_polarized = True,
+    system         = dia,
+    twistnum        = 0,
+    excitation     = ['triplet', 'lowest'],
+    pseudos        = ['C.BFD.xml'],
+    jastrows       = [],
+    calculations   = [
+        vmc(
+            warmupsteps =  20,
+            blocks      = 2400,
+            steps       =  25,
+            substeps    =   2,
+            timestep    =  .4,
+            )
+        ],
+    dependencies = [(conv,'orbitals'),
+                    (opt,'jastrow')],
+    )
+
+################################################################################
+############ Singlet Excitations ###############################################
+################################################################################
+
+# singlet, energy index
+qmc_optical = generate_qmcpack(
+    det_format     = 'old',
+    identifier     = 'vmc',
+    path           = 'diamond/vmc_optical_singlet_energy-index',
+    job            = job(cores=16,threads=16,app='qmcpack', hours = 1),
+    input_type     = 'basic',
+    spin_polarized = True,
+    system         = dia,
+    twistnum        = 0,
+    excitation     = ['singlet', '-4 +5'],
+    pseudos        = ['C.BFD.xml'],
+    jastrows       = [],
+    calculations   = [
+        vmc(
+            warmupsteps =  20,
+            blocks      = 2400,
+            steps       =  25,
+            substeps    =   2,
+            timestep    =  .4,
+            )
+        ],
+    dependencies = [(conv,'orbitals'),
+                    (opt,'jastrow')],
+    )
+
+# singlet, lowest
+qmc_optical = generate_qmcpack(
+    det_format     = 'old',
+    identifier     = 'vmc',
+    path           = 'diamond/vmc_optical_singlet_lowest',
+    job            = job(cores=16,threads=16,app='qmcpack', hours = 1),
+    input_type     = 'basic',
+    spin_polarized = True,
+    system         = dia,
+    twistnum        = 0,
+    excitation     = ['singlet', 'lowest'],
+    pseudos        = ['C.BFD.xml'],
+    jastrows       = [],
+    calculations   = [
+        vmc(
+            warmupsteps =  20,
+            blocks      = 2400,
+            steps       =  25,
+            substeps    =   2,
+            timestep    =  .4,
+            )
+        ],
+    dependencies = [(conv,'orbitals'),
+                    (opt,'jastrow')],
+    )
+
+run_project()