mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-24 14:12:24 +02:00
67 lines
2.1 KiB
Bash
Executable File
67 lines
2.1 KiB
Bash
Executable File
#!/bin/bash
|
|
|
|
ezfio=$1
|
|
h5file=$2
|
|
# Create the integral
|
|
echo 'Create Integral'
|
|
|
|
echo 'Create EZFIO'
|
|
#read nel nmo natom <<< $(cat param)
|
|
#read e_nucl <<< $(cat e_nuc)
|
|
#read nao <<< $(cat num_ao)
|
|
#read nkpts <<< $(cat kpt_num)
|
|
#read ndf <<< $(cat num_df)
|
|
##./create_ezfio_complex_4idx.py $ezfio $nel $natom $nmo $e_nucl $nao $nkpts
|
|
./create_ezfio_complex_3idx.py $ezfio $h5file #$nel $natom $nmo $e_nucl $nao $nkpts $ndf
|
|
#Handle the orbital consitensy check
|
|
qp_edit -c $ezfio &> /dev/null
|
|
#cp $ezfio/{ao,mo}_basis/ao_md5
|
|
|
|
#qp_run import_ao_2e_complex $ezfio
|
|
#qp_run dump_ao_2e_from_df $ezfio
|
|
#Read the integral
|
|
#echo 'Read Integral'
|
|
|
|
|
|
################################################
|
|
## using AO mono, 4-idx from pyscf ##
|
|
################################################
|
|
#qp_run import_integrals_ao_periodic $ezfio
|
|
|
|
|
|
################################################
|
|
## using AO mono, 3-idx, mo coef from pyscf ##
|
|
################################################
|
|
|
|
#qp_run read_ao_mono_complex $ezfio
|
|
#qp_run read_kconserv $ezfio
|
|
#qp_run read_ao_df_complex $ezfio
|
|
#qp_run read_mo_coef_complex $ezfio #start from converged pyscf MOs
|
|
#
|
|
#qp_run save_mo_df_to_disk $ezfio
|
|
#qp_run save_mo_bielec_to_disk $ezfio
|
|
|
|
#qp_run mo_from_ao_orth $ezfio #use canonical orthonormalized AOs as initial MO guess
|
|
#qp_run print_H_matrix_restart $ezfio > hmat.out
|
|
|
|
|
|
###############################################################
|
|
## using AO mono, full 4-idx AO bielec, mo coef from pyscf ##
|
|
###############################################################
|
|
|
|
#qp_run read_ao_mono_complex $ezfio
|
|
#qp_run read_kconserv $ezfio
|
|
#qp_run read_ao_eri_chunk_complex $ezfio
|
|
#qp_run read_mo_coef_complex $ezfio #start from converged pyscf MOs
|
|
##qp_run mo_from_ao_orth $ezfio #use canonical orthonormalized AOs as initial MO guess
|
|
|
|
|
|
######################################################
|
|
## using MO mono, full 4-idx MO bielec from pyscf ##
|
|
######################################################
|
|
|
|
#qp_run read_mo_mono_complex $ezfio
|
|
#qp_run read_kconserv $ezfio
|
|
#qp_run read_mo_eri_chunk_complex $ezfio
|
|
|