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2cffbdcc9d
instead of real/imag parts read separately, use ezfio to read/write complex arrays with extra dimension of size 2 converter needs to be tested (might need to transpose some axes in arrays) converter has extra garbage that needs to be removed after testing
65 lines
2.0 KiB
Bash
Executable File
65 lines
2.0 KiB
Bash
Executable File
#!/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_complex_3idx.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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#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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