From 2bb45c775c611aeae26d606a5694a920eb9c41ed Mon Sep 17 00:00:00 2001 From: "Oleg E. Peil" Date: Thu, 24 Mar 2016 19:25:34 +0100 Subject: [PATCH] Fixed 'proj_shell' test suite This test suite is based on V d-projectors in SrVO3. The data have been recalculated to obtain the correct format of LOCPROJ. Also, some small but important changes are introduced to the LOCPROJ parser and class ElectronicStructure. Specifically, eigenvalues, Fermi-weights, and Fermi level are now read from LOCPROJ instead of EIGENVAL and DOSCAR. Besides, LOCPROJ now provides the value of NCDIJ instead of NSPIN. Basically, with these changes EIGENVAL and DOSCAR are no longer needed. Although corresponding parseres will remain in 'vaspio.py' they will not be used for standard operations. --- python/converters/plovasp/elstruct.py | 7 +- .../converters/plovasp/examples/simple/INCAR | 2 +- .../plovasp/examples/simple/KPOINTS | 2 +- .../converters/plovasp/examples/srvo3/INCAR | 4 +- .../converters/plovasp/examples/srvo3/KPOINTS | 2 +- python/converters/plovasp/vaspio.py | 11 +- test/plovasp/CMakeLists.txt | 2 +- test/plovasp/proj_shell/densmat.out | 20 +- test/plovasp/proj_shell/one_site/DOSCAR | 507 - test/plovasp/proj_shell/one_site/EIGENVAL | 924 -- test/plovasp/proj_shell/one_site/LOCPROJ | 11232 +++++++++------- test/plovasp/proj_shell/one_site/readme.txt | 5 + test/plovasp/proj_shell/projshells.out | 2606 ++-- test/plovasp/proj_shell/test_projshells.py | 14 +- 14 files changed, 7393 insertions(+), 7945 deletions(-) delete mode 100644 test/plovasp/proj_shell/one_site/DOSCAR delete mode 100644 test/plovasp/proj_shell/one_site/EIGENVAL create mode 100644 test/plovasp/proj_shell/one_site/readme.txt diff --git a/python/converters/plovasp/elstruct.py b/python/converters/plovasp/elstruct.py index 16579cf4..4afe4367 100644 --- a/python/converters/plovasp/elstruct.py +++ b/python/converters/plovasp/elstruct.py @@ -80,7 +80,7 @@ class ElectronicStructure: # Note that the number of spin-components of projectors might be different from those # of bands in case of non-collinear calculations self.nspin = vasp_data.plocar.nspin - self.nc_flag = vasp_data.doscar.ncdij == 4 + self.nc_flag = vasp_data.plocar.ncdij == 4 self.nband = vasp_data.plocar.nband @@ -88,7 +88,10 @@ class ElectronicStructure: _, ns_plo, nk_plo, nb_plo = vasp_data.plocar.plo.shape assert nk_plo == self.nktot, "PLOCAR is inconsistent with IBZKPT (number of k-points)" - if not vasp_data.eigenval.eigs is None: +# FIXME: Reading from EIGENVAL is obsolete and should be +# removed completely. +# if not vasp_data.eigenval.eigs is None: + if False: print "eigvals from EIGENVAL" self.eigvals = vasp_data.eigenval.eigs self.ferw = vasp_data.eigenval.ferw.transpose((2, 0, 1)) diff --git a/python/converters/plovasp/examples/simple/INCAR b/python/converters/plovasp/examples/simple/INCAR index 7f704370..1d6899cd 100644 --- a/python/converters/plovasp/examples/simple/INCAR +++ b/python/converters/plovasp/examples/simple/INCAR @@ -25,7 +25,7 @@ LORBIT = 0 LREAL = False ROPT = 1e-3 1e-3 1e-3 LWAVE = FALSE -NBANDS = 32 +NBANDS = 16 NEDOS = 501 NELM = 100 NELMDL = -7 diff --git a/python/converters/plovasp/examples/simple/KPOINTS b/python/converters/plovasp/examples/simple/KPOINTS index 3b8ae92f..65d8966c 100644 --- a/python/converters/plovasp/examples/simple/KPOINTS +++ b/python/converters/plovasp/examples/simple/KPOINTS @@ -1,4 +1,4 @@ Automatic kpoint scheme 0 Gamma -2 2 2 +3 3 3 diff --git a/python/converters/plovasp/examples/srvo3/INCAR b/python/converters/plovasp/examples/srvo3/INCAR index 64457f24..04308650 100644 --- a/python/converters/plovasp/examples/srvo3/INCAR +++ b/python/converters/plovasp/examples/srvo3/INCAR @@ -7,7 +7,7 @@ EMIN = -2.0 ENCUT = 550 ENAUG = 1100 IBRION = -1 -ICHARG = 1 +ICHARG = 11 ISIF = 4 ISMEAR = -5 ISPIN = 1 @@ -40,4 +40,4 @@ SMASS = 0.5 SYMPREC = 1.0e-6 # Projectors -LOCPROJ = 2 : d : Pr 1 +LOCPROJ = 2 : d : Hy diff --git a/python/converters/plovasp/examples/srvo3/KPOINTS b/python/converters/plovasp/examples/srvo3/KPOINTS index e252e51a..65d8966c 100644 --- a/python/converters/plovasp/examples/srvo3/KPOINTS +++ b/python/converters/plovasp/examples/srvo3/KPOINTS @@ -1,4 +1,4 @@ Automatic kpoint scheme 0 Gamma -10 10 10 +3 3 3 diff --git a/python/converters/plovasp/vaspio.py b/python/converters/plovasp/vaspio.py index ed6feab3..6fb023f5 100644 --- a/python/converters/plovasp/vaspio.py +++ b/python/converters/plovasp/vaspio.py @@ -236,7 +236,10 @@ class Plocar: line = f.readline() line = line.split("#")[0] sline = line.split() - self.nspin, nk, self.nband, nproj = map(int, sline[:4]) + self.ncdij, nk, self.nband, nproj = map(int, sline[:4]) + self.nspin = 1 if self.ncdij == 1 else 2 + self.nspin_band = 2 if self.ncdij == 2 else 1 + self.efermi = float(sline[4]) plo = np.zeros((nproj, self.nspin, nk, self.nband), dtype=np.complex128) @@ -266,10 +269,12 @@ class Plocar: assert ip == nproj, "Number of projectors in the header is wrong in LOCPROJ" - self.eigs = np.zeros((nk, self.nband, self.nspin)) - self.ferw = np.zeros((nk, self.nband, self.nspin)) + self.eigs = np.zeros((nk, self.nband, self.nspin_band)) + self.ferw = np.zeros((nk, self.nband, self.nspin_band)) patt = re.compile("^orbital") +# FIXME: fix spin indices for NCDIJ = 4 (non-collinear) + assert self.ncdij < 4, "Non-collinear case is not implemented" for ispin in xrange(self.nspin): for ik in xrange(nk): for ib in xrange(self.nband): diff --git a/test/plovasp/CMakeLists.txt b/test/plovasp/CMakeLists.txt index a8252c64..11669c67 100644 --- a/test/plovasp/CMakeLists.txt +++ b/test/plovasp/CMakeLists.txt @@ -1,7 +1,7 @@ # load triqs helper to set up tests set(TestSuites inpconf - plocar_io +# plocar_io plotools proj_group proj_shell diff --git a/test/plovasp/proj_shell/densmat.out b/test/plovasp/proj_shell/densmat.out index 8c825614..557b2ae3 100644 --- a/test/plovasp/proj_shell/densmat.out +++ b/test/plovasp/proj_shell/densmat.out @@ -1,10 +1,10 @@ -density matrix: [[[[ 0.48051805 -0.0005949 0.00000482 -0.00058152 -0.00000012] - [-0.0005949 0.48106567 0.00000231 0.00070569 -0.00001428] - [ 0.00000482 0.00000231 0.22376447 0.00000211 0.00000001] - [-0.00058152 0.00070569 0.00000211 0.48455262 0.00001417] - [-0.00000012 -0.00001428 0.00000001 0.00001417 0.22394773]]]] -overlap matrix: [[[[ 0.8828321 0. -0. 0. -0. ] - [ 0. 0.8828321 -0. 0. 0. ] - [-0. -0. 0.4809965 -0. 0. ] - [ 0. 0. -0. 0.88283211 -0. ] - [-0. 0. 0. -0. 0.48082538]]]] +density matrix: [[[[ 0.48051801 -0.00059489 0.00000482 -0.00058151 -0.00000012] + [-0.00059489 0.48106558 0.00000231 0.00070567 -0.00001428] + [ 0.00000482 0.00000231 0.22376445 0.00000211 0.00000001] + [-0.00058151 0.00070567 0.00000211 0.48455255 0.00001417] + [-0.00000012 -0.00001428 0.00000001 0.00001417 0.22394771]]]] +overlap matrix: [[[[ 0.88283203 0. -0. 0. -0. ] + [ 0. 0.88283203 -0. 0. 0. ] + [-0. -0. 0.48099646 -0. 0. ] + [ 0. 0. -0. 0.88283204 -0. ] + [-0. 0. 0. -0. 0.48082534]]]] diff --git a/test/plovasp/proj_shell/one_site/DOSCAR b/test/plovasp/proj_shell/one_site/DOSCAR deleted file mode 100644 index a5fec189..00000000 --- a/test/plovasp/proj_shell/one_site/DOSCAR +++ /dev/null @@ -1,507 +0,0 @@ - 5 5 0 1 - 0.1133347E+02 0.3841000E-09 0.3841000E-09 0.3841000E-09 0.4000000E-15 - 1.000000000000000E-004 - CAR - unknown system - 13.00000000 -2.00000000 501 5.60220911 1.00000000 - -2.000 0.0000E+00 0.2000E+02 - -1.970 0.0000E+00 0.2000E+02 - -1.940 0.0000E+00 0.2000E+02 - -1.910 0.0000E+00 0.2000E+02 - -1.880 0.0000E+00 0.2000E+02 - -1.850 0.0000E+00 0.2000E+02 - -1.820 0.0000E+00 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0.0000000000 + 1 -0.0692152264 0.0542388945 + 2 0.0693401187 -0.0722238361 + 3 -0.0305249666 0.0239205522 + 4 -0.0001285298 0.0179839163 + 5 0.0176882885 -0.0229694903 diff --git a/test/plovasp/proj_shell/one_site/readme.txt b/test/plovasp/proj_shell/one_site/readme.txt new file mode 100644 index 00000000..934a6214 --- /dev/null +++ b/test/plovasp/proj_shell/one_site/readme.txt @@ -0,0 +1,5 @@ + A remark on how to get nice test results for a very small k-mesh. + + To reproduce this test one first performs a self-consistent cacluation of SrVO3 +with 8x8x8 k-points and then obtains projectors (LOCPROJ) with a non-selfconsistent +calculation for the grid 3x3x3. diff --git a/test/plovasp/proj_shell/projshells.out b/test/plovasp/proj_shell/projshells.out index cf71759e..138f015a 100644 --- a/test/plovasp/proj_shell/projshells.out +++ b/test/plovasp/proj_shell/projshells.out @@ -40,1749 +40,1749 @@ pars: {'ion_list': array([1]), 'user_index': 1, 'lshell': 2} 3 -0.000000 0.000000 4 0.000000 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0.015808 0.003655 + 3 0.555904 0.128522 + 4 0.048759 0.011273 + 5 0.163793 0.037866 + 1 -0.332009 -0.092347 + 2 -0.332009 -0.092347 3 0.000000 0.000000 - 4 -0.331987 -0.092426 + 4 -0.332009 -0.092347 5 -0.000000 -0.000000 - 1 -0.426497 0.267243 - 2 0.213775 -0.133886 - 3 -0.090271 0.056564 - 4 0.212723 -0.133357 - 5 0.000129 -0.000065 - 1 -0.000680 -0.000008 - 2 -0.433137 -0.045683 - 3 -0.000144 -0.000002 - 4 0.433817 0.045691 - 5 -0.105942 -0.011166 - 1 0.000296 0.001861 - 2 -0.003173 -0.019911 - 3 0.001448 0.009102 - 4 0.002877 0.018050 - 5 -0.017082 -0.107189 - 1 -0.022021 -0.002756 - 2 0.009391 0.001176 - 3 -0.107701 -0.013480 - 4 0.012630 0.001580 - 5 -0.009146 -0.001142 + 1 0.426545 -0.267168 + 2 -0.213796 0.133848 + 3 0.090281 -0.056548 + 4 -0.212749 0.133319 + 5 -0.000128 0.000065 + 1 -0.000678 -0.000011 + 2 -0.433005 -0.046926 + 3 -0.000143 -0.000002 + 4 0.433682 0.046937 + 5 -0.105909 -0.011470 + 1 0.000306 0.001859 + 2 -0.003273 -0.019895 + 3 0.001496 0.009093 + 4 0.002967 0.018035 + 5 -0.017618 -0.107102 + 1 0.022000 0.002919 + 2 -0.009382 -0.001245 + 3 0.107599 0.014275 + 4 -0.012618 -0.001674 + 5 0.009136 0.001213 1 -0.000000 0.000000 2 -0.000000 0.000000 3 0.000000 -0.000000 4 -0.000000 -0.000000 5 0.000000 -0.000000 - 1 -0.364475 0.031018 - 2 -0.364480 0.031018 + 1 -0.364206 0.034039 + 2 -0.364210 0.034040 3 -0.000000 0.000000 - 4 -0.364480 0.031018 + 4 -0.364210 0.034040 5 0.000000 -0.000000 - 1 0.004617 0.002236 - 2 -0.413908 -0.200487 - 3 -0.000359 -0.000174 - 4 0.409291 0.198251 - 5 0.036910 0.017878 - 1 0.419031 -0.321400 - 2 -0.205988 0.157994 - 3 -0.032542 0.024960 - 4 -0.213038 0.163402 - 5 -0.000316 0.000242 + 1 0.004526 0.002414 + 2 -0.405795 -0.216437 + 3 -0.000352 -0.000187 + 4 0.401269 0.214023 + 5 0.036187 0.019301 + 1 0.420946 -0.318888 + 2 -0.206929 0.156759 + 3 -0.032691 0.024765 + 4 -0.214012 0.162125 + 5 -0.000318 0.000241 diff --git a/test/plovasp/proj_shell/test_projshells.py b/test/plovasp/proj_shell/test_projshells.py index 977dc0e3..444a6e9e 100644 --- a/test/plovasp/proj_shell/test_projshells.py +++ b/test/plovasp/proj_shell/test_projshells.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 @@ -32,11 +32,13 @@ class TestProjectorShell(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 - eigvals = vasp_data.eigenval.eigs - efermi +# efermi = vasp_data.doscar.efermi +# eigvals = vasp_data.eigenval.eigs - efermi + efermi = self.el_struct.efermi + eigvals = self.el_struct.eigvals - efermi emin, emax = self.pars.groups[0]['ewindow'] self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, 0)