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85 lines
2.1 KiB
Bash
Executable File
85 lines
2.1 KiB
Bash
Executable File
#!/bin/bash
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source ~/qp2/quantum_package.rc
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## Define the system/basis/charge/mult and genric keywords
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system=H2O
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xyz=${system}.xyz
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basis=6-31g
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mult=1
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charge=0
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j2e_type=Mu
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thresh_tcscf=1e-10
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io_tc_integ="Write"
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nstates=4
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nol_standard=False
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tc_integ_type=numeric # can be changed for semi-analytic
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if (( $nol_standard == "False" ))
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then
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three_body_h_tc=True
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else
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three_body_h_tc=False
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fi
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##################### Function to create the EZFIO
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function create_ezfio (){
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qp create_ezfio -b $basis -m $mult -c $charge $xyz -o $ezfio
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qp run scf | tee ${EZFIO_FILE}.scf.out
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}
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function set_env_j_keywords (){
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qp set hamiltonian mu_erf 0.87
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qp set jastrow env_type Sum_Gauss
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qp set jastrow env_coef "${coef}"
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qp set tc_keywords tc_integ_type $tc_integ_type
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qp set jastrow j1e_type $j1e_type
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qp set jastrow j2e_type $j2e_type
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qp set jastrow env_expo "${alpha}"
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}
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function run_ground_state (){
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qp set tc_keywords minimize_lr_angles True
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qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
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qp set_frozen_core
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qp set determinants n_det_max 1e6
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qp set perturbation pt2_max 0.001
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qp set tc_keywords nol_standard $nol_standard
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qp set tc_keywords three_body_h_tc $three_body_h_tc
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qp run fci_tc_bi_ortho | tee ${EZFIO_FILE}.fci_tc_bi.out
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}
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function run_excited_state (){
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qp set determinants n_states $nstates
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qp run cis | tee ${EZFIO_FILE}.cis.out
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rm ${EZFIO_FILE}/tc_bi_ortho/psi_*
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qp run tc_bi_ortho | tee ${EZFIO_FILE}.tc_cis_nst_${nstates}.out
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qp set determinants read_wf True
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qp run fci_tc_bi_ortho | tee ${EZFIO_FILE}.fci_tc_bi_nst_${nstates}.out
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}
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# Define J(mu) with envelope and without j1e
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j2e_type=Mu
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j1e_type=None
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ezfio=${system}_${charge}_${basis}_${j2e_type}_${j1e_type}
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create_ezfio
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alpha=[2.0,1000.,1000.] # parameters for H2O
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coef=[1.,1.,1.] # parameters for H2O
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set_env_j_keywords
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run_ground_state
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run_excited_state
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# Define J(mu) with envelope and with a charge Harmonizer for J1e
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j2e_type=Mu
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j1e_type=Charge_Harmonizer
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ezfio=${system}_${charge}_${basis}_${j2e_type}_${j1e_type}
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create_ezfio
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alpha=[2.5,1000.,1000.] # parameters for H2O
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coef=[1.,1.,1.] # parameters for H2O
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set_env_j_keywords
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run_ground_state
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run_excited_state
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