PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 04:13:55 +01:00
Code Releases Activity

modified scripts/get_fci_tc_conv.sh according to new printing

Browse Source
This commit is contained in:
eginer 2024-05-21 12:53:55 +02:00
parent 9c8073ac93
commit 6fb0f2a58e
2 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
plugins/local/tc_bi_ortho/print_tc_wf.irp.f
View File

@ -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

2
scripts/get_fci_tc_conv.sh
View File

@ -1,2 +1,2 @@
file=$1
grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" $file | cut -d "=" -f 2 > ${file}.conv_fci_tc
grep "Ndet,E,E+PT2,pt2_minus,pt2_plus,pt2_abs=" $file | cut -d "=" -f 2 > ${file}.conv_fci_tc