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fixed tests for reading e-fermi from DOSCAR. Clean up of plovasp (prints from bugfixing

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This commit is contained in:
Malte Schüler 2019-11-25 09:53:05 +01:00
parent 4fdf238472
commit ce6ff62af4
10 changed files with 48 additions and 522 deletions
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15
python/converters/plovasp/elstruct.py
View File

@ -155,7 +155,6 @@ class ElectronicStructure:
ions = sorted(list(set([param['isite'] for param in self.proj_params]))) ions = sorted(list(set([param['isite'] for param in self.proj_params])))
nions = len(ions) nions = len(ions)
norb = nproj / nions norb = nproj / nions
print nproj, ns, nk, nb, ions, nions, norb
# Spin factor # Spin factor
sp_fac = 2.0 if ns == 1 and not self.nc_flag else 1.0 sp_fac = 2.0 if ns == 1 and not self.nc_flag else 1.0
@ -175,28 +174,24 @@ class ElectronicStructure:
# ov_min = np.minimum(ov, ov_min) # ov_min = np.minimum(ov, ov_min)
# Output only the site-diagonal parts of the matrices # Output only the site-diagonal parts of the matrices
print
print " Unorthonormalized density matrices and overlaps:"
for ispin in xrange(ns): for ispin in xrange(ns):
print
print " Spin:", ispin + 1 print " Spin:", ispin + 1
print self.proj_params
for io, ion in enumerate(ions): for io, ion in enumerate(ions):
print " Site:", ion print " Site:", ion
iorb_inds = [(ip, param['m']) for ip, param in enumerate(self.proj_params) if param['isite'] == ion] iorb_inds = [(ip, param['m']) for ip, param in enumerate(self.proj_params) if param['isite'] == ion]
print iorb_inds
norb = len(iorb_inds) norb = len(iorb_inds)
norb2 = self.proj_params[0]['l']*2+1 dm = np.zeros((norb, norb))
dm = np.zeros((norb2, norb2)) ov = np.zeros((norb, norb))
ov = np.zeros((norb2, norb2))
for ind, iorb in iorb_inds: for ind, iorb in iorb_inds:
for ind2, iorb2 in iorb_inds: for ind2, iorb2 in iorb_inds:
dm[iorb, iorb2] = den_mat[ispin, ind, ind2] dm[iorb, iorb2] = den_mat[ispin, ind, ind2]
ov[iorb, iorb2] = overlap[ispin, ind, ind2] ov[iorb, iorb2] = overlap[ispin, ind, ind2]
print " Density matrix" + (12*norb - 12)*" " + "Overlap" print " Density matrix" + (12*norb - 12 + 2)*" " + "Overlap"
for drow, dov in zip(dm, ov): for drow, dov in zip(dm, ov):
out = ''.join(map("{0:12.7f}".format, drow)) out = ''.join(map("{0:12.7f}".format, drow))
out += " " out += " "
out += ''.join(map("{0:12.7f}".format, dov)) out += ''.join(map("{0:12.7f}".format, dov))
print out print out

2
python/converters/plovasp/plotools.py
View File

@ -121,7 +121,7 @@ def generate_plo(conf_pars, el_struct):
print " Number of ions: %i"%(pshell.nion) print " Number of ions: %i"%(pshell.nion)
print " Dimension : %i"%(pshell.ndim) print " Dimension : %i"%(pshell.ndim)
print " Correlated : %r"%(pshell.corr) print " Correlated : %r"%(pshell.corr)
print " Ion sort : %r"%(pshell.ion_sort) print " Ion sort : %r"%(pshell.ion_sort)
pshells.append(pshell) pshells.append(pshell)

1
python/converters/vasp_converter.py
View File

@ -230,7 +230,6 @@ class VaspConverter(ConverterTools):
last_dimension = last_dimension+sh['ndim'] last_dimension = last_dimension+sh['ndim']
if sh['corr']: if sh['corr']:
corr_shells.append(pars) corr_shells.append(pars)
print shorbs_to_globalorbs[ish]
# TODO: generalize this to the case of multiple shell groups # TODO: generalize this to the case of multiple shell groups

13
shells/vasp_dmft.bash.in
View File

@ -9,12 +9,15 @@ Usage: vasp_dmft [-n <number of cores>] -i <number of iterations> -j <number of
If the number of cores is not specified it is set to 1 by default. If the number of cores is not specified it is set to 1 by default.
<dmft_script.py> must provide an importable function 'dmft_cycle()' which is invoked <dmft_script.py> must provide an importable function 'dmft_cycle()'
once per DFT+DMFT iteration. If the script name is omitted the default name which is invoked once per DFT+DMFT iteration. If the script name is
'csc_dmft.py' is used. omitted the default name 'csc_dmft.py' is used.
If the path to VASP directory is not specified it must be provided by a If the path to VASP directory is not specified it must be provided by a
variable VASP_DIR. variable VASP_DIR.
Set the version of VASP by -v standard(default)/no_gamma_write to
specify if VASP writes the GAMMA file or not.
" "
} }
@ -49,6 +52,7 @@ while getopts ":n:i:j:v:p:h" opt; do
v) v)
if [ -n "$OPTARG" ]; then if [ -n "$OPTARG" ]; then
VASP_VERSION=$OPTARG VASP_VERSION=$OPTARG
# echo "Version of VASP (writing GAMMA file (standard) or not (no_gamma_write): $VASP_VERSION"
fi fi
;; ;;
h) h)
@ -108,8 +112,7 @@ echo " VASP version: $VASP_VERSION"
echo " Script name: $DMFT_SCRIPT" echo " Script name: $DMFT_SCRIPT"
rm -f vasp.lock rm -f vasp.lock
# stdbuf -o 0 $MPIRUN_CMD -np $NPROC "$VASP_DIR" & stdbuf -o 0 $MPIRUN_CMD -np $NPROC "$VASP_DIR" &
vasp_intel.sh &
$MPIRUN_CMD -np $NPROC python -m triqs_dft_tools.converters.plovasp.sc_dmft $(jobs -p) $NITER $NDFTITER $DMFT_SCRIPT 'plo.cfg' $VASP_VERSION || kill %1 $MPIRUN_CMD -np $NPROC python -m triqs_dft_tools.converters.plovasp.sc_dmft $(jobs -p) $NITER $NDFTITER $DMFT_SCRIPT 'plo.cfg' $VASP_VERSION || kill %1

6
test/plovasp/converter/lunio3/DOSCAR Normal file
View File

@ -0,0 +1,6 @@
10 10 1 0
0.9226893E+01 0.5252494E-09 0.5252494E-09 0.5252494E-09 0.5000000E-15
1.000000000000000E-004
CAR
unknown system
6.00000000 -4.00000000 2001 4.6431375 1.00000000

6
test/plovasp/converter/one_site/DOSCAR Normal file
View File

@ -0,0 +1,6 @@
10 10 1 0
0.9226893E+01 0.5252494E-09 0.5252494E-09 0.5252494E-09 0.5000000E-15
1.000000000000000E-004
CAR
unknown system
6.00000000 -4.00000000 2001 5.6022091 1.00000000

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

@ -1,507 +1,6 @@
5 5 0 1 10 10 1 0
0.1133347E+02 0.3841000E-09 0.3841000E-09 0.3841000E-09 0.4000000E-15 0.9226893E+01 0.5252494E-09 0.5252494E-09 0.5252494E-09 0.5000000E-15
1.000000000000000E-004 1.000000000000000E-004
CAR CAR
unknown system unknown system
13.00000000 -2.00000000 501 5.60220911 1.00000000 6.00000000 -4.00000000 2001 5.6022091 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
-0.470 0.4381E+01 0.2452E+02
-0.440 0.4341E+01 0.2465E+02
-0.410 0.4299E+01 0.2478E+02
-0.380 0.4255E+01 0.2491E+02
-0.350 0.4209E+01 0.2503E+02
-0.320 0.4160E+01 0.2516E+02
-0.290 0.4109E+01 0.2528E+02
-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
7.450 0.1076E+01 0.4468E+02
7.480 0.1080E+01 0.4472E+02
7.510 0.1083E+01 0.4475E+02
7.540 0.9441E+00 0.4478E+02
7.570 0.9352E+00 0.4481E+02
7.600 0.9265E+00 0.4484E+02
7.630 0.9180E+00 0.4486E+02
7.660 0.9097E+00 0.4489E+02
7.690 0.9016E+00 0.4492E+02
7.720 0.8937E+00 0.4494E+02
7.750 0.8859E+00 0.4497E+02
7.780 0.8784E+00 0.4500E+02
7.810 0.8710E+00 0.4502E+02
7.840 0.8639E+00 0.4505E+02
7.870 0.8569E+00 0.4508E+02
7.900 0.8501E+00 0.4510E+02
7.930 0.8435E+00 0.4513E+02
7.960 0.8371E+00 0.4515E+02
7.990 0.8309E+00 0.4518E+02
8.020 0.8249E+00 0.4520E+02
8.050 0.8190E+00 0.4523E+02
8.080 0.8134E+00 0.4525E+02
8.110 0.8080E+00 0.4528E+02
8.140 0.8027E+00 0.4530E+02
8.170 0.7976E+00 0.4532E+02
8.200 0.7928E+00 0.4535E+02
8.230 0.7881E+00 0.4537E+02
8.260 0.7836E+00 0.4539E+02
8.290 0.7793E+00 0.4542E+02
8.320 0.7752E+00 0.4544E+02
8.350 0.7712E+00 0.4546E+02
8.380 0.7675E+00 0.4549E+02
8.410 0.7640E+00 0.4551E+02
8.440 0.7606E+00 0.4553E+02
8.470 0.7575E+00 0.4556E+02
8.500 0.7545E+00 0.4558E+02
8.530 0.7517E+00 0.4560E+02
8.560 0.7706E+00 0.4562E+02
8.590 0.7940E+00 0.4565E+02
8.620 0.8171E+00 0.4567E+02
8.650 0.8399E+00 0.4570E+02
8.680 0.8625E+00 0.4572E+02
8.710 0.8847E+00 0.4575E+02
8.740 0.9066E+00 0.4578E+02
8.770 0.9283E+00 0.4580E+02
8.800 0.9496E+00 0.4583E+02
8.830 0.9707E+00 0.4586E+02
8.860 0.9915E+00 0.4589E+02
8.890 0.1012E+01 0.4592E+02
8.920 0.1032E+01 0.4595E+02
8.950 0.1052E+01 0.4598E+02
8.980 0.1072E+01 0.4601E+02
9.010 0.1092E+01 0.4605E+02
9.040 0.1112E+01 0.4608E+02
9.070 0.1132E+01 0.4611E+02
9.100 0.1152E+01 0.4615E+02
9.130 0.1173E+01 0.4618E+02
9.160 0.1193E+01 0.4622E+02
9.190 0.1214E+01 0.4625E+02
9.220 0.1235E+01 0.4629E+02
9.250 0.1256E+01 0.4633E+02
9.280 0.1277E+01 0.4637E+02
9.310 0.1298E+01 0.4640E+02
9.340 0.1319E+01 0.4644E+02
9.370 0.1341E+01 0.4648E+02
9.400 0.1363E+01 0.4652E+02
9.430 0.1384E+01 0.4656E+02
9.460 0.1406E+01 0.4661E+02
9.490 0.1429E+01 0.4665E+02
9.520 0.1451E+01 0.4669E+02
9.550 0.1473E+01 0.4674E+02
9.580 0.1496E+01 0.4678E+02
9.610 0.1518E+01 0.4683E+02
9.640 0.1541E+01 0.4687E+02
9.670 0.1564E+01 0.4692E+02
9.700 0.1587E+01 0.4697E+02
9.730 0.1610E+01 0.4701E+02
9.760 0.1633E+01 0.4706E+02
9.790 0.1657E+01 0.4711E+02
9.820 0.1680E+01 0.4716E+02
9.850 0.1280E+02 0.4741E+02
9.880 0.1917E+02 0.4789E+02
9.910 0.2200E+00 0.4807E+02
9.940 0.2341E+00 0.4808E+02
9.970 0.2485E+00 0.4808E+02
10.000 0.2634E+00 0.4809E+02
10.030 0.2787E+00 0.4810E+02
10.060 0.2944E+00 0.4811E+02
10.090 0.3106E+00 0.4812E+02
10.120 0.3272E+00 0.4813E+02
10.150 0.3443E+00 0.4814E+02
10.180 0.3621E+00 0.4815E+02
10.210 0.3806E+00 0.4816E+02
10.240 0.4000E+00 0.4817E+02
10.270 0.4200E+00 0.4818E+02
10.300 0.4409E+00 0.4820E+02
10.330 0.4625E+00 0.4821E+02
10.360 0.4849E+00 0.4822E+02
10.390 0.5080E+00 0.4824E+02
10.420 0.5319E+00 0.4825E+02
10.450 0.5994E+00 0.4827E+02
10.480 0.7048E+00 0.4829E+02
10.510 0.8085E+00 0.4831E+02
10.540 0.9326E+00 0.4834E+02
10.570 0.1055E+01 0.4837E+02
10.600 0.1175E+01 0.4840E+02
10.630 0.1293E+01 0.4844E+02
10.660 0.1409E+01 0.4848E+02
10.690 0.1523E+01 0.4852E+02
10.720 0.1634E+01 0.4857E+02
10.750 0.1743E+01 0.4862E+02
10.780 0.1851E+01 0.4868E+02
10.810 0.1956E+01 0.4873E+02
10.840 0.2058E+01 0.4879E+02
10.870 0.2159E+01 0.4886E+02
10.900 0.2257E+01 0.4892E+02
10.930 0.2354E+01 0.4899E+02
10.960 0.2448E+01 0.4906E+02
10.990 0.2540E+01 0.4914E+02
11.020 0.2629E+01 0.4922E+02
11.050 0.2717E+01 0.4930E+02
11.080 0.2803E+01 0.4938E+02
11.110 0.2886E+01 0.4946E+02
11.140 0.2967E+01 0.4955E+02
11.170 0.3046E+01 0.4964E+02
11.200 0.6778E+01 0.4976E+02
11.230 0.6218E+01 0.4996E+02
11.260 0.5679E+01 0.5014E+02
11.290 0.5163E+01 0.5030E+02
11.320 0.4669E+01 0.5045E+02
11.350 0.4198E+01 0.5058E+02
11.380 0.3748E+01 0.5070E+02
11.410 0.1363E+01 0.5085E+02
11.440 0.1401E+01 0.5089E+02
11.470 0.1439E+01 0.5093E+02
11.500 0.1477E+01 0.5097E+02
11.530 0.3159E+01 0.5119E+02
11.560 0.3409E+01 0.5129E+02
11.590 0.3661E+01 0.5139E+02
11.620 0.3917E+01 0.5151E+02
11.650 0.4174E+01 0.5163E+02
11.680 0.4435E+01 0.5176E+02
11.710 0.4698E+01 0.5190E+02
11.740 0.4965E+01 0.5204E+02
11.770 0.5211E+01 0.5219E+02
11.800 0.5392E+01 0.5235E+02
11.830 0.5529E+01 0.5252E+02
11.860 0.5623E+01 0.5268E+02
11.890 0.5674E+01 0.5285E+02
11.920 0.5681E+01 0.5302E+02
11.950 0.5650E+01 0.5319E+02
11.980 0.5583E+01 0.5336E+02
12.010 0.5480E+01 0.5353E+02
12.040 0.5341E+01 0.5369E+02
12.070 0.3248E+01 0.5382E+02
12.100 0.3064E+01 0.5392E+02
12.130 0.2847E+01 0.5401E+02
12.160 0.2503E+00 0.5402E+02
12.190 0.3160E+00 0.5403E+02
12.220 0.3894E+00 0.5404E+02
12.250 0.4705E+00 0.5405E+02
12.280 0.5592E+00 0.5407E+02
12.310 0.6556E+00 0.5409E+02
12.340 0.7596E+00 0.5411E+02
12.370 0.8713E+00 0.5413E+02
12.400 0.9906E+00 0.5416E+02
12.430 0.1118E+01 0.5419E+02
12.460 0.1547E+01 0.5423E+02
12.490 0.1995E+01 0.5428E+02
12.520 0.2426E+01 0.5435E+02
12.550 0.2842E+01 0.5443E+02
12.580 0.3241E+01 0.5452E+02
12.610 0.3623E+01 0.5462E+02
12.640 0.3990E+01 0.5474E+02
12.670 0.4341E+01 0.5486E+02
12.700 0.4675E+01 0.5500E+02
12.730 0.4993E+01 0.5514E+02
12.760 0.5295E+01 0.5530E+02
12.790 0.5580E+01 0.5546E+02
12.820 0.5533E+01 0.5641E+02
12.850 0.1118E+02 0.5666E+02
12.880 0.1771E+02 0.5709E+02
12.910 0.1928E+02 0.5766E+02
12.940 0.3378E+00 0.5811E+02
12.970 0.3671E+00 0.5812E+02
13.000 0.3957E+00 0.5813E+02

6
test/plovasp/proj_group/simple/DOSCAR Normal file
View File

@ -0,0 +1,6 @@
10 10 1 0
0.9226893E+01 0.5252494E-09 0.5252494E-09 0.5252494E-09 0.5000000E-15
1.000000000000000E-004
CAR
unknown system
6.00000000 -4.00000000 2001 7.6199341 1.00000000

6
test/plovasp/proj_group/two_site/DOSCAR Normal file
View File

@ -0,0 +1,6 @@
10 10 1 0
0.9226893E+01 0.5252494E-09 0.5252494E-09 0.5252494E-09 0.5000000E-15
1.000000000000000E-004
CAR
unknown system
6.00000000 -4.00000000 2001 6.8338870 1.00000000

6
test/plovasp/proj_shell/one_site/DOSCAR Normal file
View File

@ -0,0 +1,6 @@
10 10 1 0
0.9226893E+01 0.5252494E-09 0.5252494E-09 0.5252494E-09 0.5000000E-15
1.000000000000000E-004
CAR
unknown system
6.00000000 -4.00000000 2001 5.6022091 1.00000000