Added example on SrVO3

python/converters/plovasp/examples/srvo3/.gitignore

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+*
+!.gitignore
+!INCAR
+!POSCAR
+!POTCAR
+!KPOINTS
+!plo.cfg
+!run_plovasp.sh
+!conv_example.py

python/converters/plovasp/examples/srvo3/INCAR

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+ADDGRID = TRUE
+ALGO = NORMAL
+EDIFF = 0.00001
+EDIFFG = -0.002
+EMAX = 13.0
+EMIN = -2.0
+ENCUT = 550
+ENAUG = 1100
+IBRION = -1
+ICHARG = 1
+ISIF = 4
+ISMEAR = -5
+ISPIN = 1
+ISYM = -1
+LASPH = TRUE
+LCHARG = TRUE
+LDAU = False
+LDAUJ = 0 1.0 0 0 0
+LDAUL = -1 2 -1
+LDAUTYPE = 1
+LDAUU = 0 5.0 0 0 0
+LDAUPRINT = 1
+LMAXMIX = 6
+LORBIT = 0
+LREAL = False
+ROPT = 1e-3 1e-3 1e-3
+LWAVE = FALSE
+NBANDS = 32
+NEDOS = 501
+NELM = 100
+NELMDL = -7
+NELMIN = 7
+NPAR = 1
+NSIM = 8
+NSW = 0
+POTIM = 0.4
+PREC = Accurate
+SIGMA = 0.1
+SMASS = 0.5
+SYMPREC = 1.0e-6
+
+# Projectors
+LOCPROJ = 2 : d : Pr 1

python/converters/plovasp/examples/srvo3/KPOINTS

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+Automatic kpoint scheme
+0
+Gamma
+10 10 10

python/converters/plovasp/examples/srvo3/POSCAR

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+SrVO3
+   3.841
+     1.0000000000000000    0.0000000000000000    0.0000000000000000
+     0.0000000000000000    1.0000000000000000    0.0000000000000000
+     0.0000000000000000    0.0000000000000000    1.0000000000000000
+   Sr   V   O 
+     1     1    3
+Direct
+   0.5  0.5  0.5
+   0.0  0.0  0.0
+   0.5  0.0  0.0
+   0.0  0.5  0.0
+   0.0  0.0  0.5

python/converters/plovasp/examples/srvo3/conv_example.py

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+
+import numpy as np
+from pytriqs.gf.local import *
+#from sumk_dft import SumkDFT
+from sumk_dft_tools import SumkDFTTools
+from converters.vasp_converter import VaspConverter
+
+np.set_printoptions(suppress=True)
+
+def density_matrix_and_overlap(sk):
+    glist = [GfImFreq(indices=inds,beta=1000.0) for bl, inds in sk.gf_struct_sumk[0]]
+    sigma = BlockGf(name_list=[bl for bl, inds in sk.gf_struct_sumk[0]], block_list=glist)
+    sigma.zero()
+    sk.put_Sigma(Sigma_imp=[sigma])
+
+    print "Overlap matrix:"
+    dm_blocks = sk.check_projectors()
+    print dm_blocks[0].real
+
+    sk.calc_mu(precision=0.001)
+
+    print
+    print "Denisty matrix:"
+    dm_blocks = sk.density_matrix(method='using_gf', beta=1000.0)
+    ntot = 0.0
+    for bl in dm_blocks[0]:
+        print
+        print bl
+        print dm_blocks[0][bl].real
+        ntot += dm_blocks[0][bl].real.trace()
+
+    print
+    print "  Impurity density:", ntot
+
+def density_of_states(sk):
+    glist = [GfReFreq(indices=inds, window=(-10.0, 10.0), n_points=2000) for bl, inds in sk.gf_struct_sumk[0]]
+    sigma = BlockGf(name_list=[bl for bl, inds in sk.gf_struct_sumk[0]], block_list=glist)
+    sigma.zero()
+    sk.put_Sigma(Sigma_imp=[sigma])
+
+    print "  Evaluating DOS..."
+    sk.dos_wannier_basis(broadening=0.03, with_dc=False)
+
+if __name__ == '__main__':
+    conv = VaspConverter('vasp')
+    conv.convert_dft_input()
+
+    sk = SumkDFTTools(hdf_file='vasp.h5')
+
+    density_matrix_and_overlap(sk)
+#    density_of_states(sk)

python/converters/plovasp/examples/srvo3/plo.cfg

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+[General]
+DOSMESH = -3.0 5.0 4001
+
+[Group 1]
+SHELLS = 1
+NORMALIZE = True
+EWINDOW = -1.45  1.8
+
+[Shell 1]
+LSHELL = 2
+IONS = 2
+
+TRANSFORM = 1.0  0.0  0.0  0.0  0.0
+            0.0  1.0  0.0  0.0  0.0
+            0.0  0.0  0.0  1.0  0.0
+

python/converters/plovasp/examples/srvo3/run_plovasp.sh

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+PLOVASP_PATH=$HOME/Codes/triqs/triqs1.2/applications/dft_tools/dev_src
+PYTHONPATH=$PLOVASP_PATH/python:$PLOVASP_PATH/c:$PYTHONPATH pytriqs $PLOVASP_PATH/python/converters/plovasp/main.py $@