mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-07-26 04:37:31 +02:00
49 lines
939 B
Fortran
49 lines
939 B
Fortran
program print_2e_integrals
|
|
|
|
BEGIN_DOC
|
|
! script to print 2-electron Coulomb integrals
|
|
END_DOC
|
|
|
|
implicit none
|
|
|
|
read_wf = .true.
|
|
TOUCH read_wf
|
|
|
|
call run()
|
|
|
|
end
|
|
|
|
|
|
|
|
subroutine run()
|
|
|
|
implicit none
|
|
|
|
integer :: i, j, k, l
|
|
double precision, external :: get_ao_two_e_integral
|
|
|
|
print *, ' ao_num = ', ao_num
|
|
|
|
! provide ao_two_e_integrals_in_map
|
|
! print *, hf_energy
|
|
|
|
! Map of Atomic integrals
|
|
! i(r1) j(r2) 1/r12 k(r1) l(r2)
|
|
! https://quantum-package.readthedocs.io/en/master/modules/ao_two_e_ints.html
|
|
open(unit=11, file='ao_2eCoulombIntegrals.txt', action='write')
|
|
do i = 1, ao_num
|
|
do k = 1, ao_num
|
|
do j = 1, ao_num
|
|
do l = 1, ao_num
|
|
! write(11, '(e15.8)') get_two_e_integral(i, j, k, l, ao_integrals_map)
|
|
write(11, *) get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
close(11)
|
|
|
|
end
|
|
|
|
|