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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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85
plugins/local/fci_tc_bi/script_tc_bh_h2o_gd_exc.sh
Executable file
85
plugins/local/fci_tc_bi/script_tc_bh_h2o_gd_exc.sh
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#!/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="Boys_Handy"
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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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##################### 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 to set parameters for BH9 jastrow
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function BH_9 (){
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j2e_type="Boys_Handy" # type of correlation factor: Boys Handy type
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env_type="None" # Boys Handy J does not use our envelopes
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j1e_type="None" # Boys Handy J does not use our J1body
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tc_integ_type="numeric" # Boys Handy requires numerical integrals
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jBH_size=9 # Number of parameters for the BH
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######## All parameters for the H2O and Boys Handy Jastrow
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jBH_c=[[0.50000,-0.57070,0.49861,-0.78663,0.01990,0.13386,-0.60446,-1.67160,1.36590],[0.0,0.0,0.0,0.0,0.12063,-0.18527,0.12324,-0.11187,-0.06558],[0.0,0.0,0.0,0.0,0.12063,-0.18527,0.12324,-0.11187,-0.06558]]
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jBH_m=[[0,0,0,0,2,3,4,2,2],[0,0,0,0,2,3,4,2,2],[0,0,0,0,2,3,4,2,2]]
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jBH_n=[[0,0,0,0,0,0,0,2,0],[0,0,0,0,0,0,0,2,0],[0,0,0,0,0,0,0,2,0]]
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jBH_o=[[1,2,3,4,0,0,0,0,2],[1,2,3,4,0,0,0,0,2],[1,2,3,4,0,0,0,0,2]]
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jBH_ee=[1.0,1.0,1.0]
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jBH_en=[1.0,1.0,1.0]
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set_BH_J_keywords
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}
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function set_BH_J_keywords (){
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qp set jastrow j2e_type $j2e_type # set the jastrow two-e type
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qp set jastrow env_type $env_type
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qp set jastrow j1e_type $j1e_type
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qp set jastrow jBH_size $jBH_size # set the number of parameters in Boys-Handy jastrow
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qp set jastrow jBH_c "$jBH_c" # set the parameters which are lists for Boys-Handy
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qp set jastrow jBH_m "$jBH_m" #
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qp set jastrow jBH_n "$jBH_n" #
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qp set jastrow jBH_o "$jBH_o" #
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qp set jastrow jBH_ee $jBH_ee #
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qp set jastrow jBH_en $jBH_en #
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qp set tc_keywords tc_integ_type $tc_integ_type # set the analytical or numerical integrals
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qp set tc_keywords thresh_tcscf $thresh_tcscf
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qp set tc_keywords io_tc_integ $io_tc_integ # set the io
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rm ${EZFIO_FILE}/tc_bi_ortho/psi_*
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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 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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## BH9 calculations
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ezfio=${system}_${charge}_${basis}_${j2e_type}
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create_ezfio
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BH_9
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run_ground_state
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run_excited_state
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84
plugins/local/fci_tc_bi/script_tc_jmu_h2o_gd_exc.sh
Executable file
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plugins/local/fci_tc_bi/script_tc_jmu_h2o_gd_exc.sh
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#!/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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2
plugins/local/tc_bi_ortho/TODO
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2
plugins/local/tc_bi_ortho/TODO
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S^2 !!
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Bi orthonormalize the eigenvectors of H_tc after Davidson or lapack
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