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67 lines
2.1 KiB
Bash
67 lines
2.1 KiB
Bash
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#!/bin/bash
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ezfio=$1
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h5file=$2
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# Create the integral
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echo 'Create Integral'
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echo 'Create EZFIO'
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#read nel nmo natom <<< $(cat param)
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#read e_nucl <<< $(cat e_nuc)
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#read nao <<< $(cat num_ao)
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#read nkpts <<< $(cat kpt_num)
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#read ndf <<< $(cat num_df)
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##./create_ezfio_complex_4idx.py $ezfio $nel $natom $nmo $e_nucl $nao $nkpts
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./create_ezfio_pyscf_mol.py $ezfio $h5file #$nel $natom $nmo $e_nucl $nao $nkpts $ndf
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#Handle the orbital consitensy check
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#qp_edit -c $ezfio &> /dev/null
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#cp $ezfio/{ao,mo}_basis/ao_md5
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#qp_run import_ao_2e_complex $ezfio
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#qp_run dump_ao_2e_from_df $ezfio
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#Read the integral
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#echo 'Read Integral'
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################################################
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## using AO mono, 4-idx from pyscf ##
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################################################
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#qp_run import_integrals_ao_periodic $ezfio
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################################################
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## using AO mono, 3-idx, mo coef from pyscf ##
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################################################
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#qp_run read_ao_mono_complex $ezfio
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#qp_run read_kconserv $ezfio
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#qp_run read_ao_df_complex $ezfio
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#qp_run read_mo_coef_complex $ezfio #start from converged pyscf MOs
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#
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#qp_run save_mo_df_to_disk $ezfio
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#qp_run save_mo_bielec_to_disk $ezfio
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#qp_run mo_from_ao_orth $ezfio #use canonical orthonormalized AOs as initial MO guess
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#qp_run print_H_matrix_restart $ezfio > hmat.out
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###############################################################
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## using AO mono, full 4-idx AO bielec, mo coef from pyscf ##
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###############################################################
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#qp_run read_ao_mono_complex $ezfio
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#qp_run read_kconserv $ezfio
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#qp_run read_ao_eri_chunk_complex $ezfio
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#qp_run read_mo_coef_complex $ezfio #start from converged pyscf MOs
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##qp_run mo_from_ao_orth $ezfio #use canonical orthonormalized AOs as initial MO guess
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######################################################
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## using MO mono, full 4-idx MO bielec from pyscf ##
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######################################################
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#qp_run read_mo_mono_complex $ezfio
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#qp_run read_kconserv $ezfio
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#qp_run read_mo_eri_chunk_complex $ezfio
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