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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.
This commit is contained in:
Oleg E. Peil 2016-03-24 19:25:34 +01:00
parent a347360302
commit 2bb45c775c
14 changed files with 7393 additions and 7945 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

7
python/converters/plovasp/elstruct.py
View File

@ -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# FIXME: Reading from EIGENVAL is obsolete and should be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))

2
python/converters/plovasp/examples/simple/INCAR
View File

@ -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

2
python/converters/plovasp/examples/simple/KPOINTS
View File

@ -1,4 +1,4 @@
Automatic kpoint scheme
0
Gamma
2 2 2
3 3 3

4
python/converters/plovasp/examples/srvo3/INCAR
View File

@ -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

2
python/converters/plovasp/examples/srvo3/KPOINTS
View File

@ -1,4 +1,4 @@
Automatic kpoint scheme
0
Gamma
10 10 10
3 3 3

11
python/converters/plovasp/vaspio.py
View File

@ -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):

2
test/plovasp/CMakeLists.txt
View File

@ -1,7 +1,7 @@
# load triqs helper to set up tests
set(TestSuites
inpconf
plocar_io
# plocar_io
plotools
proj_group
proj_shell

20
test/plovasp/proj_shell/densmat.out
View File

@ -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]]]]

507
test/plovasp/proj_shell/one_site/DOSCAR
View File

@ -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 0.2000E+02
-1.790 0.0000E+00 0.2000E+02
-1.760 0.0000E+00 0.2000E+02
-1.730 0.0000E+00 0.2000E+02
-1.700 0.0000E+00 0.2000E+02
-1.670 0.0000E+00 0.2000E+02
-1.640 0.0000E+00 0.2000E+02
-1.610 0.0000E+00 0.2000E+02
-1.580 0.0000E+00 0.2000E+02
-1.550 0.0000E+00 0.2000E+02
-1.520 0.0000E+00 0.2000E+02
-1.490 0.0000E+00 0.2000E+02
-1.460 0.0000E+00 0.2000E+02
-1.430 0.0000E+00 0.2000E+02
-1.400 0.0000E+00 0.2000E+02
-1.370 0.0000E+00 0.2000E+02
-1.340 0.0000E+00 0.2000E+02
-1.310 0.0000E+00 0.2000E+02
-1.280 0.0000E+00 0.2000E+02
-1.250 0.1286E+02 0.2028E+02
-1.220 0.2039E+02 0.2078E+02
-1.190 0.5387E+01 0.2099E+02
-1.160 0.4965E+01 0.2114E+02
-1.130 0.4499E+01 0.2128E+02
-1.100 0.3989E+01 0.2141E+02
-1.070 0.3434E+01 0.2152E+02
-1.040 0.2835E+01 0.2162E+02
-1.010 0.2192E+01 0.2169E+02
-0.980 0.1505E+01 0.2175E+02
-0.950 0.7727E+00 0.2178E+02
-0.920 0.5368E+00 0.2180E+02
-0.890 0.5084E+00 0.2182E+02
-0.860 0.4808E+00 0.2183E+02
-0.830 0.4540E+00 0.2184E+02
-0.800 0.4279E+00 0.2186E+02
-0.770 0.4026E+00 0.2187E+02
-0.740 0.1900E+02 0.2211E+02
-0.710 0.3263E+02 0.2324E+02
-0.680 0.4241E+01 0.2359E+02
-0.650 0.4173E+01 0.2371E+02
-0.620 0.4101E+01 0.2384E+02
-0.590 0.4026E+01 0.2396E+02
-0.560 0.3947E+01 0.2408E+02
-0.530 0.3865E+01 0.2420E+02
-0.500 0.4418E+01 0.2439E+02
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-0.440 0.4341E+01 0.2465E+02
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-0.380 0.4255E+01 0.2491E+02
-0.350 0.4209E+01 0.2503E+02
-0.320 0.4160E+01 0.2516E+02
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-0.260 0.4056E+01 0.2541E+02
-0.230 0.4796E+01 0.2568E+02
-0.200 0.4797E+01 0.2582E+02
-0.170 0.4797E+01 0.2597E+02
-0.140 0.4796E+01 0.2611E+02
-0.110 0.4795E+01 0.2626E+02
-0.080 0.4793E+01 0.2640E+02
-0.050 0.4790E+01 0.2654E+02
-0.020 0.4786E+01 0.2669E+02
0.010 0.4781E+01 0.2683E+02
0.040 0.4776E+01 0.2697E+02
0.070 0.4770E+01 0.2712E+02
0.100 0.4763E+01 0.2726E+02
0.130 0.4756E+01 0.2740E+02
0.160 0.4748E+01 0.2755E+02
0.190 0.3965E+01 0.2768E+02
0.220 0.3213E+01 0.2778E+02
0.250 0.3277E+01 0.2788E+02
0.280 0.3342E+01 0.2798E+02
0.310 0.3406E+01 0.2808E+02
0.340 0.3470E+01 0.2818E+02
0.370 0.3534E+01 0.2828E+02
0.400 0.3598E+01 0.2839E+02
0.430 0.3662E+01 0.2850E+02
0.460 0.3726E+01 0.2861E+02
0.490 0.3790E+01 0.2872E+02
0.520 0.3854E+01 0.2884E+02
0.550 0.3918E+01 0.2896E+02
0.580 0.3982E+01 0.2907E+02
0.610 0.3898E+01 0.2919E+02
0.640 0.3863E+01 0.2931E+02
0.670 0.3818E+01 0.2943E+02
0.700 0.3762E+01 0.2954E+02
0.730 0.3694E+01 0.2965E+02
0.760 0.3616E+01 0.2976E+02
0.790 0.3526E+01 0.2987E+02
0.820 0.3426E+01 0.2997E+02
0.850 0.3314E+01 0.3007E+02
0.880 0.3191E+01 0.3017E+02
0.910 0.3057E+01 0.3027E+02
0.940 0.2912E+01 0.3035E+02
0.970 0.2756E+01 0.3044E+02
1.000 0.2588E+01 0.3052E+02
1.030 0.2410E+01 0.3059E+02
1.060 0.2220E+01 0.3066E+02
1.090 0.2020E+01 0.3073E+02
1.120 0.1961E+01 0.3079E+02
1.150 0.1950E+01 0.3085E+02
1.180 0.1941E+01 0.3090E+02
1.210 0.2161E+01 0.3096E+02
1.240 0.2508E+01 0.3103E+02
1.270 0.2788E+01 0.3111E+02
1.300 0.3001E+01 0.3120E+02
1.330 0.3147E+01 0.3129E+02
1.360 0.3226E+01 0.3139E+02
1.390 0.3239E+01 0.3149E+02
1.420 0.3184E+01 0.3158E+02
1.450 0.3063E+01 0.3168E+02
1.480 0.3075E+01 0.3177E+02
1.510 0.3615E+01 0.3187E+02
1.540 0.2313E+01 0.3193E+02
1.570 0.2808E+01 0.3201E+02
1.600 0.3188E+01 0.3210E+02
1.630 0.3452E+01 0.3220E+02
1.660 0.3601E+01 0.3230E+02
1.690 0.3634E+01 0.3241E+02
1.720 0.2566E+01 0.3251E+02
1.750 0.2469E+01 0.3258E+02
1.780 0.2375E+01 0.3266E+02
1.810 0.2285E+01 0.3273E+02
1.840 0.3791E+01 0.3280E+02
1.870 0.3787E+01 0.3291E+02
1.900 0.3782E+01 0.3303E+02
1.930 0.3776E+01 0.3314E+02
1.960 0.3770E+01 0.3325E+02
1.990 0.3762E+01 0.3337E+02
2.020 0.3754E+01 0.3348E+02
2.050 0.3745E+01 0.3359E+02
2.080 0.3736E+01 0.3370E+02
2.110 0.3725E+01 0.3382E+02
2.140 0.3714E+01 0.3393E+02
2.170 0.3701E+01 0.3404E+02
2.200 0.3684E+01 0.3415E+02
2.230 0.3663E+01 0.3426E+02
2.260 0.3638E+01 0.3437E+02
2.290 0.3609E+01 0.3448E+02
2.320 0.3577E+01 0.3459E+02
2.350 0.3540E+01 0.3469E+02
2.380 0.3499E+01 0.3480E+02
2.410 0.3455E+01 0.3490E+02
2.440 0.3406E+01 0.3500E+02
2.470 0.3354E+01 0.3511E+02
2.500 0.3298E+01 0.3521E+02
2.530 0.3237E+01 0.3530E+02
2.560 0.3173E+01 0.3540E+02
2.590 0.3105E+01 0.3549E+02
2.620 0.3033E+01 0.3559E+02
2.650 0.3569E+01 0.3569E+02
2.680 0.4029E+01 0.3580E+02
2.710 0.4385E+01 0.3593E+02
2.740 0.4090E+01 0.3619E+02
2.770 0.4671E+01 0.3632E+02
2.800 0.5173E+01 0.3647E+02
2.830 0.5596E+01 0.3663E+02
2.860 0.5940E+01 0.3680E+02
2.890 0.1029E+02 0.3701E+02
2.920 0.8689E+01 0.3729E+02
2.950 0.7084E+01 0.3753E+02
2.980 0.5470E+01 0.3772E+02
3.010 0.3883E+01 0.3786E+02
3.040 0.0000E+00 0.3800E+02
3.070 0.0000E+00 0.3800E+02
3.100 0.0000E+00 0.3800E+02
3.130 0.0000E+00 0.3800E+02
3.160 0.0000E+00 0.3800E+02
3.190 0.0000E+00 0.3800E+02
3.220 0.0000E+00 0.3800E+02
3.250 0.0000E+00 0.3800E+02
3.280 0.0000E+00 0.3800E+02
3.310 0.0000E+00 0.3800E+02
3.340 0.0000E+00 0.3800E+02
3.370 0.0000E+00 0.3800E+02
3.400 0.0000E+00 0.3800E+02
3.430 0.0000E+00 0.3800E+02
3.460 0.0000E+00 0.3800E+02
3.490 0.0000E+00 0.3800E+02
3.520 0.0000E+00 0.3800E+02
3.550 0.0000E+00 0.3800E+02
3.580 0.0000E+00 0.3800E+02
3.610 0.0000E+00 0.3800E+02
3.640 0.0000E+00 0.3800E+02
3.670 0.0000E+00 0.3800E+02
3.700 0.0000E+00 0.3800E+02
3.730 0.0000E+00 0.3800E+02
3.760 0.0000E+00 0.3800E+02
3.790 0.0000E+00 0.3800E+02
3.820 0.0000E+00 0.3800E+02
3.850 0.0000E+00 0.3800E+02
3.880 0.0000E+00 0.3800E+02
3.910 0.0000E+00 0.3800E+02
3.940 0.0000E+00 0.3800E+02
3.970 0.0000E+00 0.3800E+02
4.000 0.0000E+00 0.3800E+02
4.030 0.0000E+00 0.3800E+02
4.060 0.0000E+00 0.3800E+02
4.090 0.0000E+00 0.3800E+02
4.120 0.0000E+00 0.3800E+02
4.150 0.0000E+00 0.3800E+02
4.180 0.0000E+00 0.3800E+02
4.210 0.0000E+00 0.3800E+02
4.240 0.0000E+00 0.3800E+02
4.270 0.0000E+00 0.3800E+02
4.300 0.0000E+00 0.3800E+02
4.330 0.0000E+00 0.3800E+02
4.360 0.0000E+00 0.3800E+02
4.390 0.0000E+00 0.3800E+02
4.420 0.2945E-02 0.3800E+02
4.450 0.5669E-01 0.3800E+02
4.480 0.1780E+00 0.3800E+02
4.510 0.3225E+00 0.3801E+02
4.540 0.3516E+00 0.3802E+02
4.570 0.3809E+00 0.3803E+02
4.600 0.4104E+00 0.3804E+02
4.630 0.4402E+00 0.3806E+02
4.660 0.4703E+00 0.3807E+02
4.690 0.5006E+00 0.3809E+02
4.720 0.5311E+00 0.3810E+02
4.750 0.5619E+00 0.3812E+02
4.780 0.5930E+00 0.3814E+02
4.810 0.6243E+00 0.3815E+02
4.840 0.6559E+00 0.3817E+02
4.870 0.6877E+00 0.3819E+02
4.900 0.7198E+00 0.3821E+02
4.930 0.7521E+00 0.3824E+02
4.960 0.7847E+00 0.3826E+02
4.990 0.8175E+00 0.3828E+02
5.020 0.8506E+00 0.3831E+02
5.050 0.8839E+00 0.3833E+02
5.080 0.9175E+00 0.3836E+02
5.110 0.9513E+00 0.3839E+02
5.140 0.9854E+00 0.3842E+02
5.170 0.1020E+01 0.3845E+02
5.200 0.1054E+01 0.3848E+02
5.230 0.1089E+01 0.3851E+02
5.260 0.1124E+01 0.3854E+02
5.290 0.1160E+01 0.3858E+02
5.320 0.1195E+01 0.3861E+02
5.350 0.1231E+01 0.3865E+02
5.380 0.1267E+01 0.3869E+02
5.410 0.1304E+01 0.3873E+02
5.440 0.1340E+01 0.3877E+02
5.470 0.1377E+01 0.3881E+02
5.500 0.1414E+01 0.3885E+02
5.530 0.1451E+01 0.3889E+02
5.560 0.1489E+01 0.3894E+02
5.590 0.1527E+01 0.3898E+02
5.620 0.1565E+01 0.3903E+02
5.650 0.1603E+01 0.3908E+02
5.680 0.1642E+01 0.3912E+02
5.710 0.1681E+01 0.3917E+02
5.740 0.1720E+01 0.3922E+02
5.770 0.1759E+01 0.3928E+02
5.800 0.1799E+01 0.3933E+02
5.830 0.1839E+01 0.3938E+02
5.860 0.1879E+01 0.3944E+02
5.890 0.1920E+01 0.3950E+02
5.920 0.3335E+01 0.3958E+02
5.950 0.3256E+01 0.3968E+02
5.980 0.1815E+02 0.4004E+02
6.010 0.8118E+01 0.4039E+02
6.040 0.8136E+01 0.4064E+02
6.070 0.8134E+01 0.4088E+02
6.100 0.8112E+01 0.4112E+02
6.130 0.8070E+01 0.4137E+02
6.160 0.8008E+01 0.4161E+02
6.190 0.7926E+01 0.4185E+02
6.220 0.7824E+01 0.4208E+02
6.250 0.7702E+01 0.4232E+02
6.280 0.1100E+02 0.4257E+02
6.310 0.9638E+01 0.4288E+02
6.340 0.8342E+01 0.4315E+02
6.370 0.7117E+01 0.4338E+02
6.400 0.5961E+01 0.4358E+02
6.430 0.4067E+01 0.4379E+02
6.460 0.0000E+00 0.4400E+02
6.490 0.0000E+00 0.4400E+02
6.520 0.0000E+00 0.4400E+02
6.550 0.0000E+00 0.4400E+02
6.580 0.0000E+00 0.4400E+02
6.610 0.0000E+00 0.4400E+02
6.640 0.0000E+00 0.4400E+02
6.670 0.5214E+00 0.4401E+02
6.700 0.5584E+00 0.4402E+02
6.730 0.5941E+00 0.4404E+02
6.760 0.6286E+00 0.4406E+02
6.790 0.6618E+00 0.4408E+02
6.820 0.6938E+00 0.4410E+02
6.850 0.7245E+00 0.4412E+02
6.880 0.7540E+00 0.4414E+02
6.910 0.7822E+00 0.4416E+02
6.940 0.8091E+00 0.4419E+02
6.970 0.8349E+00 0.4421E+02
7.000 0.8593E+00 0.4424E+02
7.030 0.8825E+00 0.4426E+02
7.060 0.9044E+00 0.4429E+02
7.090 0.9251E+00 0.4432E+02
7.120 0.9446E+00 0.4435E+02
7.150 0.9628E+00 0.4438E+02
7.180 0.9797E+00 0.4440E+02
7.210 0.9954E+00 0.4443E+02
7.240 0.1010E+01 0.4446E+02
7.270 0.1023E+01 0.4449E+02
7.300 0.1035E+01 0.4453E+02
7.330 0.1046E+01 0.4456E+02
7.360 0.1055E+01 0.4459E+02
7.390 0.1063E+01 0.4462E+02
7.420 0.1070E+01 0.4465E+02
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924
test/plovasp/proj_shell/one_site/EIGENVAL
View File

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11232
test/plovasp/proj_shell/one_site/LOCPROJ
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5
test/plovasp/proj_shell/one_site/readme.txt Normal file
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@ -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.

2606
test/plovasp/proj_shell/projshells.out
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14
test/plovasp/proj_shell/test_projshells.py
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@ -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)