From 29230b175d2416d19ea92954b8c0d17c04d5f40a Mon Sep 17 00:00:00 2001
From: eginer <giner.emmanuel@gmail.com>
Date: Fri, 17 Mar 2023 11:26:51 +0100
Subject: [PATCH] added script_fci_tc.sh

---
 scripts/script_fci_tc.sh             | 33 ++++++++++++++++++++++++++++
 src/tools/print_sorted_wf_coef.irp.f | 19 ++++++++++++++++
 2 files changed, 52 insertions(+)
 create mode 100755 scripts/script_fci_tc.sh
 create mode 100644 src/tools/print_sorted_wf_coef.irp.f

diff --git a/scripts/script_fci_tc.sh b/scripts/script_fci_tc.sh
new file mode 100755
index 00000000..26ef2aaf
--- /dev/null
+++ b/scripts/script_fci_tc.sh
@@ -0,0 +1,33 @@
+ source ~/qp2/quantum_package.rc  
+ alpha=1.8
+ input=O
+ basis=cc-pvdz
+ mult=3
+ output=${input}_${basis}_al_${alpha}
+ qp create_ezfio -b ${basis} ${input}.xyz -m $mult
+ qp run scf 
+ qp set perturbation pt2_max 0.0001
+ qp set_frozen_core 
+
+########## FCI CALCULATION FOR REFERENCE 
+ qp run fci | tee ${EZFIO_FILE}.fci.out
+ qp run sort_wf 
+ mv ${EZFIO_FILE}.wf_sorted ${EZFIO_FILE}_fci.wf_sorted
+########### TC SCF CALCULATION
+ qp reset -d 
+ qp set ao_two_e_erf_ints mu_erf 0.87 
+ qp set tc_keywords j1b_type 3
+ qp set tc_keywords j1b_pen "[${alpha}]"
+ qp set tc_keywords bi_ortho True 
+ qp set tc_keywords test_cycle_tc True
+ qp set tc_keywords write_tc_integ True
+ qp set tc_keywords read_tc_integ False
+ qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
+ qp set tc_keywords write_tc_integ False
+ qp set tc_keywords read_tc_integ True
+############ TC-FCI CALCULATION
+ qp run fci_tc_bi_ortho | tee ${EZFIO_FILE}.fci_tc_bi_ortho.out
+ grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" ${EZFIO_FILE}.fci_tc_bi_ortho.out | cut -d "=" -f 2 > data_al_$alpha
+ qp run sort_wf 
+ mv ${EZFIO_FILE}.wf_sorted ${EZFIO_FILE}_tc_fci.wf_sorted
+ 
diff --git a/src/tools/print_sorted_wf_coef.irp.f b/src/tools/print_sorted_wf_coef.irp.f
new file mode 100644
index 00000000..fa0f1eab
--- /dev/null
+++ b/src/tools/print_sorted_wf_coef.irp.f
@@ -0,0 +1,19 @@
+program sort_wf
+ implicit none
+ read_wf =.True.
+ call routine
+
+end
+
+subroutine routine
+ implicit none
+ integer :: i
+ character*(128) :: output
+ integer :: i_unit_output,getUnitAndOpen
+ output=trim(ezfio_filename)//'.wf_sorted'
+ i_unit_output = getUnitAndOpen(output,'w')
+ do i= 1, N_det
+  write(i_unit_output,*)i,dabs(psi_coef_sorted(i,1))
+ enddo
+
+end