diff --git a/python/converters/plovasp/examples/simple/INCAR b/python/converters/plovasp/examples/simple/INCAR index 1d6899cd..38972805 100644 --- a/python/converters/plovasp/examples/simple/INCAR +++ b/python/converters/plovasp/examples/simple/INCAR @@ -7,7 +7,7 @@ EMIN = -2.0 ENCUT = 550 ENAUG = 1100 IBRION = -1 -ICHARG = 1 +ICHARG = 11 ISIF = 4 ISMEAR = -5 ISPIN = 1 diff --git a/python/converters/plovasp/examples/simple/KPOINTS b/python/converters/plovasp/examples/simple/KPOINTS index 65d8966c..3b8ae92f 100644 --- a/python/converters/plovasp/examples/simple/KPOINTS +++ b/python/converters/plovasp/examples/simple/KPOINTS @@ -1,4 +1,4 @@ Automatic kpoint scheme 0 Gamma -3 3 3 +2 2 2 diff --git a/python/converters/plovasp/examples/simple/example.cfg b/python/converters/plovasp/examples/simple/example.cfg index 6158ea30..b0d24f3c 100644 --- a/python/converters/plovasp/examples/simple/example.cfg +++ b/python/converters/plovasp/examples/simple/example.cfg @@ -2,7 +2,6 @@ [Shell 1] LSHELL = 2 IONS = 1 -EMIN = -15.0 -EMAX = 5.0 +EWINDOW = -15.0 5.0 diff --git a/test/plovasp/proj_group/one_site/LOCPROJ b/test/plovasp/proj_group/one_site/LOCPROJ index a7804a47..42370a01 100644 --- a/test/plovasp/proj_group/one_site/LOCPROJ +++ b/test/plovasp/proj_group/one_site/LOCPROJ @@ -1,5191 +1,6055 @@ - 1 27 32 5 + 1 27 32 5 5.6022091 # of spin, # of k-points, # of bands, # of proj ISITE: 2 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dxy ISITE: 2 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dyz ISITE: 2 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dz2 ISITE: 2 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dxz ISITE: 2 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dx2-y2 - 1 1 1 1 -0.0000000011 0.0000000006 - 1 1 1 2 0.0000000010 0.0000000006 - 1 1 1 3 -0.0000000002 -0.0000000004 - 1 1 1 4 -0.0000000025 -0.0000000001 - 1 1 1 5 0.0000000000 0.0000000005 - - 1 1 2 1 -0.0000000006 -0.0000000000 - 1 1 2 2 0.0000000002 0.0000000028 - 1 1 2 3 -0.0000000001 -0.0000000000 - 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b/test/plovasp/proj_group/test_all.py @@ -4,7 +4,8 @@ Test suite for module `plotools`. import unittest if __name__ == '__main__': - suite = unittest.TestLoader().discover('./') +# suite = unittest.TestLoader().discover('./') + suite = unittest.TestLoader().discover('./', pattern='test_two*') unittest.TextTestRunner(verbosity=2, buffer=True).run(suite) # unittest.TextTestRunner(verbosity=2, buffer=False).run(suite) diff --git a/test/plovasp/proj_group/test_block_map.py b/test/plovasp/proj_group/test_block_map.py index 55350f34..579e139d 100644 --- a/test/plovasp/proj_group/test_block_map.py +++ b/test/plovasp/proj_group/test_block_map.py @@ -4,8 +4,6 @@ import rpath _rpath = os.path.dirname(rpath.__file__) + '/' import numpy as np -import pytriqs.applications.dft.converters.plovasp.vaspio as vaspio -import pytriqs.applications.dft.converters.plovasp.elstruct as elstruct from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup diff --git a/test/plovasp/proj_group/test_one_site.py b/test/plovasp/proj_group/test_one_site.py index 0ed15b57..62811133 100644 --- a/test/plovasp/proj_group/test_one_site.py +++ b/test/plovasp/proj_group/test_one_site.py @@ -4,8 +4,8 @@ import rpath _rpath = os.path.dirname(rpath.__file__) + '/' import numpy as np -import pytriqs.applications.dft.converters.plovasp.vaspio as vaspio -import pytriqs.applications.dft.converters.plovasp.elstruct as elstruct +from pytriqs.applications.dft.converters.plovasp.vaspio import VaspData +from pytriqs.applications.dft.converters.plovasp.elstruct import ElectronicStructure from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup @@ -30,11 +30,11 @@ class TestProjectorGroup(mytest.MyTestCase): conf_file = _rpath + 'example.cfg' self.pars = ConfigParameters(conf_file) self.pars.parse_input() - vasp_data = vaspio.VaspData(_rpath + 'one_site/') - self.el_struct = elstruct.ElectronicStructure(vasp_data) + vasp_data = VaspData(_rpath + 'one_site/') + self.el_struct = ElectronicStructure(vasp_data) - efermi = vasp_data.doscar.efermi - self.eigvals = vasp_data.eigenval.eigs - efermi + efermi = self.el_struct.efermi + self.eigvals = self.el_struct.eigvals - efermi self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, 0) self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], self.eigvals) diff --git a/test/plovasp/proj_group/test_select_bands.py b/test/plovasp/proj_group/test_select_bands.py index 23e56864..5a2cd896 100644 --- a/test/plovasp/proj_group/test_select_bands.py +++ b/test/plovasp/proj_group/test_select_bands.py @@ -4,8 +4,8 @@ import rpath _rpath = os.path.dirname(rpath.__file__) + '/' import numpy as np -import pytriqs.applications.dft.converters.plovasp.vaspio as vaspio -import pytriqs.applications.dft.converters.plovasp.elstruct as elstruct +from pytriqs.applications.dft.converters.plovasp.vaspio import VaspData +from pytriqs.applications.dft.converters.plovasp.elstruct import ElectronicStructure from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup @@ -31,11 +31,11 @@ class TestSelectBands(mytest.MyTestCase): conf_file = _rpath + 'simple.cfg' self.pars = ConfigParameters(conf_file) self.pars.parse_input() - vasp_data = vaspio.VaspData(_rpath + 'simple/') - self.el_struct = elstruct.ElectronicStructure(vasp_data) + vasp_data = VaspData(_rpath + 'simple/') + self.el_struct = ElectronicStructure(vasp_data) - efermi = vasp_data.doscar.efermi - self.eigvals = vasp_data.eigenval.eigs - efermi + efermi = self.el_struct.efermi + self.eigvals = self.el_struct.eigvals - efermi self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, 0) self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], self.eigvals)