mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-01 17:38:24 +01:00
45 lines
893 B
Fortran
45 lines
893 B
Fortran
|
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
|
||
|
|
||
|
! ---
|