Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable

plugins/local/fci_tc_bi/script_tc_bh_h2o_gd_exc.sh

@@ -0,0 +1,85 @@
+#!/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

plugins/local/fci_tc_bi/script_tc_jmu_h2o_gd_exc.sh

@@ -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 

plugins/local/tc_bi_ortho/TODO

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