9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-19 17:23:25 +02:00

added script_tc_jmu_h2o_gd_exc.sh

This commit is contained in:
eginer 2024-03-15 17:10:22 +01:00
parent cb8c823a2c
commit a8de10987f
2 changed files with 86 additions and 0 deletions

View File

@ -0,0 +1,84 @@
#!/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

View File

@ -0,0 +1,2 @@
S^2 !!
Bi orthonormalize the eigenvectors of H_tc after Davidson or lapack