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https://github.com/triqs/dft_tools
synced 2024-09-12 05:38:31 +02:00
fix for python binary, c order for arrays, and NiO tutorial
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@ -1,4 +1,4 @@
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#!/bin/bash
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python -m triqs_dft_tools.converters.plovasp.converter $@
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@TRIQS_PYTHON_EXECUTABLE@ -m triqs_dft_tools.converters.plovasp.converter $@
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@ -122,5 +122,5 @@ rm -f vasp.lock
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stdbuf -o 0 $MPIRUN_CMD -np $NPROC "$VASP_DIR" &
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$MPIRUN_CMD -np $NPROC python -m triqs_dft_tools.converters.plovasp.sc_dmft $(jobs -p) $NITER $NDFTITER $DMFT_SCRIPT 'plo.cfg' $VASP_VERSION || kill %1
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$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
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@ -1,3 +1,3 @@
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from triqs_dft_tools.converters.vasp import *
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Converter = VaspConverter(filename = 'nio')
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Converter = VaspConverter(filename = 'nio', proj_or_hk = 'hk')
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Converter.convert_dft_input()
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@ -6,6 +6,7 @@ from triqs.gf import *
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import sys, triqs.version as triqs_version
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from triqs_dft_tools.sumk_dft import *
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from triqs_dft_tools.sumk_dft_tools import *
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from triqs_dft_tools.block_structure import gf_struct_flatten
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from triqs.operators.util.hamiltonians import *
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from triqs.operators.util.U_matrix import *
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from triqs_cthyb import *
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@ -40,7 +41,7 @@ spin_names = ['up','down']
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orb_names = [i for i in range(0,n_orb)]
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#gf_struct = set_operator_structure(spin_names, orb_names, orb_hyb)
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gf_struct = SK.gf_struct_solver[0]
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gf_struct = gf_struct_flatten(SK.gf_struct_solver[0])
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mpi.report('Sumk to Solver: %s'%SK.sumk_to_solver)
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mpi.report('GF struct sumk: %s'%SK.gf_struct_sumk)
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mpi.report('GF struct solver: %s'%SK.gf_struct_solver)
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@ -70,7 +71,7 @@ p["max_time"] = -1
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p["random_name"] = ""
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p["random_seed"] = 123 * mpi.rank + 567
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p["length_cycle"] = 100
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p["n_warmup_cycles"] = 20000
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p["n_warmup_cycles"] = 8000
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p["n_cycles"] = 200000
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p["fit_max_moment"] = 4
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p["fit_min_n"] = 30
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@ -96,9 +97,9 @@ ns')
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ar['DMFT_input']['code_versions']["triqs_version"] = triqs_version.version
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ar['DMFT_input']['code_versions']["triqs_git"] = triqs_version.git_hash
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ar['DMFT_input']['code_versions']["cthyb_version"] = cthyb_version.version
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ar['DMFT_input']['code_versions']["cthyb_git"] = cthyb_version.cthyb_hash
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ar['DMFT_input']['code_versions']["cthyb_git"] = cthyb_version.triqs_cthyb_hash
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ar['DMFT_input']['code_versions']["dft_tools_version"] = dft_tools_version.version
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ar['DMFT_input']['code_versions']["dft_tools_version"] = dft_tools_version.dft_tools_hash
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ar['DMFT_input']['code_versions']["dft_tools_version"] = dft_tools_version.triqs_dft_tools_hash
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if 'iteration_count' in ar['DMFT_results']:
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iteration_offset = ar['DMFT_results']['iteration_count']+1
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S.Sigma_iw = ar['DMFT_results']['Iterations']['Sigma_it'+str(iteration_offset-1)]
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@ -6,6 +6,7 @@ from triqs.gf import *
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import sys, triqs.version as triqs_version
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from triqs_dft_tools.sumk_dft import *
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from triqs_dft_tools.sumk_dft_tools import *
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from triqs_dft_tools.block_structure import gf_struct_flatten
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from triqs.operators.util.hamiltonians import *
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from triqs.operators.util.U_matrix import *
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from triqs_cthyb import *
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@ -103,9 +104,9 @@ def dmft_cycle():
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ar['DMFT_input']['code_versions']["triqs_version"] = triqs_version.version
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ar['DMFT_input']['code_versions']["triqs_git"] = triqs_version.git_hash
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ar['DMFT_input']['code_versions']["cthyb_version"] = cthyb_version.version
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ar['DMFT_input']['code_versions']["cthyb_git"] = cthyb_version.cthyb_hash
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ar['DMFT_input']['code_versions']["cthyb_git"] = cthyb_version.triqs_cthyb_hash
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ar['DMFT_input']['code_versions']["dft_tools_version"] = dft_tools_version.version
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ar['DMFT_input']['code_versions']["dft_tools_git"] = dft_tools_version.dft_tools_hash
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ar['DMFT_input']['code_versions']["dft_tools_git"] = dft_tools_version.triqs_dft_tools_hash
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if 'iteration_count' in ar['DMFT_results']:
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iteration_offset = ar['DMFT_results']['iteration_count']+1
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S.Sigma_iw = ar['DMFT_results']['Iterations']['Sigma_it'+str(iteration_offset-1)]
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@ -1,6 +1,8 @@
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[General]
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BASENAME = nio
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DOSMESH = -21 55 400
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HK = True
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COMPLEMENT = True
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[Group 1]
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SHELLS = 1 2
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@ -420,7 +420,7 @@ class ProjectorShell:
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w_k[ik, ib, isp, io, :] = proj_k * proj_k.conj()
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# eigv_ef = el_struct.eigvals[ik, ib, isp] - el_struct.efermi
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itt = el_struct.kmesh['itet'].T
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itt = el_struct.kmesh['itet'].T.copy()
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# k-indices are starting from 0 in Python
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itt[1:, :] -= 1
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for isp in range(ns):
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