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Merge pull request #132 from wannier-developers/fix_130_gamma_problem
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Fix 130 gamma problem
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@jryates
jryates authored Apr 3, 2017
2 parents 5557707 + 6dbd86b commit bc2bbdb
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Showing 12 changed files with 2,080 additions and 15 deletions.
1 change: 1 addition & 0 deletions .gitignore
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Expand Up @@ -5,3 +5,4 @@ make.inc
w90chk2chk.x
libwannier.a
*~
*.x.dSYM
3 changes: 2 additions & 1 deletion Makefile
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Expand Up @@ -52,13 +52,14 @@ clean:
$(MAKE) -C $(ROOTDIR)/doc/tutorial clean
$(MAKE) -C $(ROOTDIR)/utility/w90pov clean
$(MAKE) -C $(ROOTDIR)/utility/w90vdw clean
$(MAKE) -C $(ROOTDIR)/test-suite clean
cd $(ROOTDIR)/test-suite && ./clean_tests

veryclean: clean
cd $(ROOTDIR) && rm -f wannier90.x postw90.x libwannier.a
cd $(ROOTDIR)/doc && rm -f user_guide.pdf tutorial.pdf
cd $(ROOTDIR)/doc/user_guide && rm -f user_guide.ps
cd $(ROOTDIR)/doc/tutorial && rm -f tutorial.ps
cd $(ROOTDIR)/test-suite && ./clean_tests -i

thedoc:
$(MAKE) -C $(ROOTDIR)/doc/user_guide
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4 changes: 4 additions & 0 deletions src/wannierise.F90
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Expand Up @@ -2515,6 +2515,10 @@ subroutine wann_main_gamma

cz=cmplx_0

! Set up the MPI arrays for a serial run.
allocate( counts(0:0), displs(0:0), stat=ierr )
if (ierr/=0) call io_error('Error in allocating counts and displs in wann_main_gamma')
counts(0)=0; displs(0)=0
! store original U before rotating
!~ ! phase factor ph_g is applied to u_matrix
!~ ! NB: ph_g is applied to u_matrix_opt if (have_disentangled)
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12 changes: 6 additions & 6 deletions test-suite/clean_tests
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Expand Up @@ -36,17 +36,17 @@ def get_valid_categories():

config = configparser.ConfigParser()
config.read(jobconfig)
all_sections = config.values()
all_sections = config.sections()
retlist = []
for section in all_sections:
if section.name == 'categories':
for section_name in all_sections:
if section_name == 'categories':
# Append categories as well
for category in section.keys():
for category in config.options(section_name):
retlist.append(category)
elif section.name == "DEFAULT":
elif section_name == "DEFAULT":
pass
else:
retlist.append(strip_slash(section.name))
retlist.append(strip_slash(section_name))

return sorted(set(retlist)) # Remove duplicates, sort

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12 changes: 6 additions & 6 deletions test-suite/run_tests
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Expand Up @@ -41,17 +41,17 @@ def get_valid_categories():

config = configparser.ConfigParser()
config.read(jobconfig)
all_sections = config.values()
all_sections = config.sections()
retlist = []
for section in all_sections:
if section.name == 'categories':
for section_name in all_sections:
if section_name == 'categories':
# Append categories as well
for category in section.keys():
for category in config.options(section_name):
retlist.append((category,False))
elif section.name == "DEFAULT":
elif section_name == "DEFAULT":
pass
else:
retlist.append((strip_slash(section.name),True))
retlist.append((strip_slash(section_name),True))

return sorted(set(retlist)) # Remove duplicates, sort

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8 changes: 8 additions & 0 deletions test-suite/tests/jobconfig
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Expand Up @@ -112,6 +112,14 @@ output = benzene.wout
# This is a gamma-only test, can only run in serial
max_nprocs = 0

# Benzene, valence bands - in hexagonal cell
[testw90_benzene_gamma_val_hexcell/]
program = WANNIER90_WOUT_OK
inputs_args = ('benzene.win', '')
output = benzene.wout
# This is a gamma-only test, can only run in serial
max_nprocs = 0

# Test of disentanglement in spheres in k-space
[testw90_lavo3_dissphere/]
program = WANNIER90_WOUT_OK
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4 changes: 2 additions & 2 deletions test-suite/tests/testw90_benzene_gamma_val/benzene.win
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Expand Up @@ -14,11 +14,11 @@ num_iter = 100
conv_tol = 1e-10
conv_window = 5

translate_home_cell=true
#translate_home_cell=true

guiding_centres = true

iprint = 2
#iprint = 4

## Plotting #################
#restart = plot
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813 changes: 813 additions & 0 deletions test-suite/tests/testw90_benzene_gamma_val_hexcell/benchmark.out.default.inp=benzene.win
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227 changes: 227 additions & 0 deletions test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.amn
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Created on 2Apr2017 at 20:37:27
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15 changes: 15 additions & 0 deletions test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.eig
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