diff --git a/bin/zcat b/bin/zcat deleted file mode 100755 index 7ccecf07..00000000 --- a/bin/zcat +++ /dev/null @@ -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 - diff --git a/plugins/local/tc_keywords/EZFIO.cfg b/plugins/local/tc_keywords/EZFIO.cfg index d764224a..b7ce0b19 100644 --- a/plugins/local/tc_keywords/EZFIO.cfg +++ b/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 diff --git a/plugins/local/tc_progs/print_tc_wf.irp.f b/plugins/local/tc_progs/print_tc_wf.irp.f index ab5ce371..3e010e01 100644 --- a/plugins/local/tc_progs/print_tc_wf.irp.f +++ b/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 diff --git a/plugins/local/tc_scf/routines_rotates.irp.f b/plugins/local/tc_scf/routines_rotates.irp.f index ae396028..64a81e8e 100644 --- a/plugins/local/tc_scf/routines_rotates.irp.f +++ b/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 diff --git a/scripts/PYSCF_EOMCC.py b/scripts/PYSCF_EOMCC.py new file mode 120000 index 00000000..8ad341da --- /dev/null +++ b/scripts/PYSCF_EOMCC.py @@ -0,0 +1 @@ +/home_lct/eginer/qp2/plugins/qp_plugins_lct/dev/fcidump_for_vbarb/PYSCF_EOMCC.py \ No newline at end of file