scemama/qp_plugins_scemama
1
0
Fork 0
mirror of https://gitlab.com/scemama/qp_plugins_scemama.git synced 2024-11-07 14:43:41 +01:00
Code Issues Releases Wiki Activity

Export

Browse Source
This commit is contained in:
Anthony Scemama 2020-03-23 17:38:41 +01:00
parent aacc3057c8
commit 5e6654cb9a
1 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
devel/import_integrals/export_integrals_mo.irp.f
View File

@ -53,7 +53,7 @@ subroutine run
integer :: n_integrals integer :: n_integrals
integer(key_kind) :: idx integer(key_kind) :: idx
double precision, external :: get_mo_two_e_integral double precision, external :: get_two_e_integral
allocate (A(mo_num,mo_num)) allocate (A(mo_num,mo_num))
call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion) call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion)
@ -67,7 +67,7 @@ subroutine run
do k=1,mo_num do k=1,mo_num
do j=1,mo_num do j=1,mo_num
do i=1,mo_num do i=1,mo_num
integral = get_mo_two_e_integral(i,j,k,l,mo_integrals_map) integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
if (integral /= 0.d0) then if (integral /= 0.d0) then
write (iunit,'(4(I5,2X),E22.15)') i,j,k,l, integral write (iunit,'(4(I5,2X),E22.15)') i,j,k,l, integral
endif endif