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qp2/src/tc_bi_ortho/print_tc_dump.irp.f

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2023-06-22 22:04:57 +02:00
program tc_bi_ortho
BEGIN_DOC
! TODO
END_DOC
implicit none
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call KMat_tilde_dump()
end
! ---
subroutine KMat_tilde_dump()
implicit none
integer :: i, j, k, l
PROVIDE mo_bi_ortho_tc_two_e_chemist
print *, ' Kmat_tilde in chem notation'
open(33, file='Kmat_tilde.dat', action='write')
do l = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do i = 1, mo_num
write(33, '(4(I4, 2X), 4X, E15.7)') i, j, k, l, mo_bi_ortho_tc_two_e_chemist(i,j,k,l)
! TCHint convention
!write(33, '(4(I4, 2X), 4X, E15.7)') i, j, k, l, mo_bi_ortho_tc_two_e_chemist(j,i,l,k)
enddo
enddo
enddo
enddo
close(33)
return
end subroutine KMat_tilde_dump
! ---