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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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Anthony Scemama 2024-03-15 18:19:08 +01:00
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#!/bin/bash
source ~/qp2/quantum_package.rc
## Define the system/basis/charge/mult and genric keywords
system=H2O
xyz=${system}.xyz
basis=6-31g
mult=1
charge=0
j2e_type="Boys_Handy"
thresh_tcscf=1e-10
io_tc_integ="Write"
nstates=4
##################### Function to create the EZFIO
function create_ezfio (){
qp create_ezfio -b $basis -m $mult -c $charge $xyz -o $ezfio
qp run scf | tee ${EZFIO_FILE}.scf.out
}
##################### Function to set parameters for BH9 jastrow
function BH_9 (){
j2e_type="Boys_Handy" # type of correlation factor: Boys Handy type
env_type="None" # Boys Handy J does not use our envelopes
j1e_type="None" # Boys Handy J does not use our J1body
tc_integ_type="numeric" # Boys Handy requires numerical integrals
jBH_size=9 # Number of parameters for the BH
######## All parameters for the H2O and Boys Handy Jastrow
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]]
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]]
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]]
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]]
jBH_ee=[1.0,1.0,1.0]
jBH_en=[1.0,1.0,1.0]
set_BH_J_keywords
}
function set_BH_J_keywords (){
qp set jastrow j2e_type $j2e_type # set the jastrow two-e type
qp set jastrow env_type $env_type
qp set jastrow j1e_type $j1e_type
qp set jastrow jBH_size $jBH_size # set the number of parameters in Boys-Handy jastrow
qp set jastrow jBH_c "$jBH_c" # set the parameters which are lists for Boys-Handy
qp set jastrow jBH_m "$jBH_m" #
qp set jastrow jBH_n "$jBH_n" #
qp set jastrow jBH_o "$jBH_o" #
qp set jastrow jBH_ee $jBH_ee #
qp set jastrow jBH_en $jBH_en #
qp set tc_keywords tc_integ_type $tc_integ_type # set the analytical or numerical integrals
qp set tc_keywords thresh_tcscf $thresh_tcscf
qp set tc_keywords io_tc_integ $io_tc_integ # set the io
rm ${EZFIO_FILE}/tc_bi_ortho/psi_*
}
function run_ground_state (){
qp set tc_keywords minimize_lr_angles True
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
qp set_frozen_core
qp set determinants n_det_max 1e6
qp run fci_tc_bi_ortho | tee ${EZFIO_FILE}.fci_tc_bi.out
}
function run_excited_state (){
qp set determinants n_states $nstates
qp run cis | tee ${EZFIO_FILE}.cis.out
rm ${EZFIO_FILE}/tc_bi_ortho/psi_*
qp run tc_bi_ortho | tee ${EZFIO_FILE}.tc_cis_nst_${nstates}.out
qp set determinants read_wf True
qp run fci_tc_bi_ortho | tee ${EZFIO_FILE}.fci_tc_bi_nst_${nstates}.out
}
## BH9 calculations
ezfio=${system}_${charge}_${basis}_${j2e_type}
create_ezfio
BH_9
run_ground_state
run_excited_state

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

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S^2 !!
Bi orthonormalize the eigenvectors of H_tc after Davidson or lapack