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dft_tools
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fix for python binary, c order for arrays, and NiO tutorial

This commit is contained in:
Alexander Hampel 2021-08-16 12:51:55 -04:00
parent d5401cb4c0
commit a1b5421864
8 changed files with 17 additions and 13 deletions
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2
bin/plovasp.in
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@ -1,4 +1,4 @@
#!/bin/bash
python -m triqs_dft_tools.converters.plovasp.converter $@
@TRIQS_PYTHON_EXECUTABLE@ -m triqs_dft_tools.converters.plovasp.converter $@

2
bin/vasp_dmft.in
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@ -122,5 +122,5 @@ rm -f vasp.lock
stdbuf -o 0 $MPIRUN_CMD -np $NPROC "$VASP_DIR" &
$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 @TRIQS_PYTHON_EXECUTABLE@ -m triqs_dft_tools.converters.plovasp.sc_dmft $(jobs -p) $NITER $NDFTITER $DMFT_SCRIPT 'plo.cfg' $VASP_VERSION || kill %1

2
doc/tutorials/images_scripts/NiO_local_lattice_GF.py
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@ -37,7 +37,7 @@ if mpi.is_master_node():
ar = HDFArchive(filename+'.h5','a')
if not 'DMFT_results' in ar: ar.create_group('DMFT_results')
if not 'Iterations' in ar['DMFT_results']: ar['DMFT_results'].create_group('Iterations')
if 'iteration_count' in ar['DMFT_results']:
if 'iteration_count' in ar['DMFT_results']:
iteration_offset = ar['DMFT_results']['iteration_count']+1
print(('offset',iteration_offset))
Sigma_iw = ar['DMFT_results']['Iterations']['Sigma_it'+str(iteration_offset-1)]

2
doc/tutorials/images_scripts/converter.py
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@ -1,3 +1,3 @@
from triqs_dft_tools.converters.vasp import *
Converter = VaspConverter(filename = 'nio')
Converter = VaspConverter(filename = 'nio', proj_or_hk = 'hk')
Converter.convert_dft_input()

11
doc/tutorials/images_scripts/nio.py
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@ -6,6 +6,7 @@ from triqs.gf import *
import sys, triqs.version as triqs_version
from triqs_dft_tools.sumk_dft import *
from triqs_dft_tools.sumk_dft_tools import *
from triqs_dft_tools.block_structure import gf_struct_flatten
from triqs.operators.util.hamiltonians import *
from triqs.operators.util.U_matrix import *
from triqs_cthyb import *
@ -40,7 +41,7 @@ spin_names = ['up','down']
orb_names = [i for i in range(0,n_orb)]
#gf_struct = set_operator_structure(spin_names, orb_names, orb_hyb)
gf_struct = SK.gf_struct_solver[0]
gf_struct = gf_struct_flatten(SK.gf_struct_solver[0])
mpi.report('Sumk to Solver: %s'%SK.sumk_to_solver)
mpi.report('GF struct sumk: %s'%SK.gf_struct_sumk)
mpi.report('GF struct solver: %s'%SK.gf_struct_solver)
@ -70,7 +71,7 @@ p["max_time"] = -1
p["random_name"] = ""
p["random_seed"] = 123 * mpi.rank + 567
p["length_cycle"] = 100
p["n_warmup_cycles"] = 20000
p["n_warmup_cycles"] = 8000
p["n_cycles"] = 200000
p["fit_max_moment"] = 4
p["fit_min_n"] = 30
@ -96,10 +97,10 @@ ns')
ar['DMFT_input']['code_versions']["triqs_version"] = triqs_version.version
ar['DMFT_input']['code_versions']["triqs_git"] = triqs_version.git_hash
ar['DMFT_input']['code_versions']["cthyb_version"] = cthyb_version.version
ar['DMFT_input']['code_versions']["cthyb_git"] = cthyb_version.cthyb_hash
ar['DMFT_input']['code_versions']["cthyb_git"] = cthyb_version.triqs_cthyb_hash
ar['DMFT_input']['code_versions']["dft_tools_version"] = dft_tools_version.version
ar['DMFT_input']['code_versions']["dft_tools_version"] = dft_tools_version.dft_tools_hash
if 'iteration_count' in ar['DMFT_results']:
ar['DMFT_input']['code_versions']["dft_tools_version"] = dft_tools_version.triqs_dft_tools_hash
if 'iteration_count' in ar['DMFT_results']:
iteration_offset = ar['DMFT_results']['iteration_count']+1
S.Sigma_iw = ar['DMFT_results']['Iterations']['Sigma_it'+str(iteration_offset-1)]
SK.dc_imp = ar['DMFT_results']['Iterations']['dc_imp'+str(iteration_offset-1)]

7
doc/tutorials/images_scripts/nio_csc.py
View File

@ -6,6 +6,7 @@ from triqs.gf import *
import sys, triqs.version as triqs_version
from triqs_dft_tools.sumk_dft import *
from triqs_dft_tools.sumk_dft_tools import *
from triqs_dft_tools.block_structure import gf_struct_flatten
from triqs.operators.util.hamiltonians import *
from triqs.operators.util.U_matrix import *
from triqs_cthyb import *
@ -103,10 +104,10 @@ def dmft_cycle():
ar['DMFT_input']['code_versions']["triqs_version"] = triqs_version.version
ar['DMFT_input']['code_versions']["triqs_git"] = triqs_version.git_hash
ar['DMFT_input']['code_versions']["cthyb_version"] = cthyb_version.version
ar['DMFT_input']['code_versions']["cthyb_git"] = cthyb_version.cthyb_hash
ar['DMFT_input']['code_versions']["cthyb_git"] = cthyb_version.triqs_cthyb_hash
ar['DMFT_input']['code_versions']["dft_tools_version"] = dft_tools_version.version
ar['DMFT_input']['code_versions']["dft_tools_git"] = dft_tools_version.dft_tools_hash
if 'iteration_count' in ar['DMFT_results']:
ar['DMFT_input']['code_versions']["dft_tools_git"] = dft_tools_version.triqs_dft_tools_hash
if 'iteration_count' in ar['DMFT_results']:
iteration_offset = ar['DMFT_results']['iteration_count']+1
S.Sigma_iw = ar['DMFT_results']['Iterations']['Sigma_it'+str(iteration_offset-1)]
SK.dc_imp = ar['DMFT_results']['Iterations']['dc_imp'+str(iteration_offset-1)]

2
doc/tutorials/images_scripts/plo.cfg
View File

@ -1,6 +1,8 @@
[General]
BASENAME = nio
DOSMESH = -21 55 400
HK = True
COMPLEMENT = True
[Group 1]
SHELLS = 1 2

2
python/triqs_dft_tools/converters/plovasp/proj_shell.py
View File

@ -420,7 +420,7 @@ class ProjectorShell:
w_k[ik, ib, isp, io, :] = proj_k * proj_k.conj()
# eigv_ef = el_struct.eigvals[ik, ib, isp] - el_struct.efermi
itt = el_struct.kmesh['itet'].T
itt = el_struct.kmesh['itet'].T.copy()
# k-indices are starting from 0 in Python
itt[1:, :] -= 1
for isp in range(ns):