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

bin/zcat

@@ -1,23 +0,0 @@
-#!/bin/bash
-
-# On Darwin: try gzcat if available, otherwise use Python
-
-if [[ $(uname -s) = Darwin ]] ; then
-   which gzcat &> /dev/null
-   if [[ $? -eq 0 ]] ; then 
-      exec gzcat $@
-   else
-
-      exec python3 << EOF
-import sys
-import gzip
-with gzip.open("$1", "rt") as f:
-    print(f.read())
-EOF
-   fi
-else
-   SCRIPTPATH="$( cd -- "$(dirname "$0")" >/dev/null 2>&1 ; pwd -P )"
-   command=$(which -a zcat | grep -v "$SCRIPTPATH/" | head -1)
-   exec $command $@
-fi
-

plugins/local/tc_keywords/EZFIO.cfg

@@ -238,6 +238,12 @@ doc: If |true|, you minimize the angle between the left and right vectors associ
 interface: ezfio,provider,ocaml
 default: False
 
+[thresh_de_tc_angles]
+type: Threshold
+doc: Thresholds on delta E for changing angles between orbitals 
+interface: ezfio,provider,ocaml
+default: 1.e-6
+
 [ao_to_mo_tc_n3]
 type: logical
 doc: If |true|, memory scale of TC ao -> mo: O(N3)
@@ -267,3 +273,4 @@ type: logical
 doc: If |true|, you duplicate the two-electron TC integrals with the transpose matrix. Acceleates the PT2.  
 interface: ezfio,provider,ocaml
 default: False
+>>>>>>> 8c4183cf6e38711b097df202d1f430b76823aeff

plugins/local/tc_progs/print_tc_wf.irp.f

@@ -37,7 +37,7 @@ subroutine write_l_r_wf
  integer :: i
  print*,'Writing the left-right wf'
  do i = 1, N_det
-  write(i_unit_output,*)i, psi_coef_sorted_tc(i,1)/psi_coef_sorted_tc(i,1)                       &
+  write(i_unit_output,'(I8,X,10(F16.10,X))')i, psi_coef_sorted_tc(i,1),psi_coef_sorted_tc(i,1)/psi_coef_sorted_tc(1,1)&
                          , psi_l_coef_sorted_bi_ortho_left(i)/psi_l_coef_sorted_bi_ortho_left(1) &
                          , psi_r_coef_sorted_bi_ortho_right(i)/psi_r_coef_sorted_bi_ortho_right(1)
  enddo

plugins/local/tc_scf/routines_rotates.irp.f

@@ -304,6 +304,7 @@ subroutine routine_save_rotated_mos(thr_deg, good_angles)
 
   ! check if TC energy has changed
   E_new = TC_HF_energy
+  E_thr = thresh_de_tc_angles
   if(dabs(E_new - E_old) .gt. E_thr) then
     mo_r_coef = mo_r_coef_old
     mo_l_coef = mo_l_coef_old

scripts/PYSCF_EOMCC.py

@@ -0,0 +1 @@
+/home_lct/eginer/qp2/plugins/qp_plugins_lct/dev/fcidump_for_vbarb/PYSCF_EOMCC.py