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modified scripts/get_fci_tc_conv.sh according to new printing

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eginer 2024-05-21 12:53:55 +02:00
parent 9c8073ac93
commit 6fb0f2a58e
2 changed files with 2 additions and 2 deletions
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2
plugins/local/tc_bi_ortho/print_tc_wf.irp.f
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@ -37,7 +37,7 @@ subroutine write_l_r_wf
integer :: i integer :: i
print*,'Writing the left-right wf' print*,'Writing the left-right wf'
do i = 1, N_det 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_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) , psi_r_coef_sorted_bi_ortho_right(i)/psi_r_coef_sorted_bi_ortho_right(1)
enddo enddo

2
scripts/get_fci_tc_conv.sh
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@ -1,2 +1,2 @@
file=$1 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