mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-24 12:33:30 +01:00
54 lines
949 B
Fortran
54 lines
949 B
Fortran
program pouet
|
|
implicit none
|
|
! call ref_overlap
|
|
! call ref_pot
|
|
call ref_pot_mixed
|
|
|
|
end
|
|
|
|
subroutine ref_overlap
|
|
implicit none
|
|
integer :: i,j
|
|
do i = 1, ao_num
|
|
do j = 1, ao_num
|
|
write(34,*)ao_overlap(j,i)
|
|
enddo
|
|
enddo
|
|
|
|
end
|
|
|
|
subroutine ref_pot
|
|
implicit none
|
|
integer :: i,j
|
|
double precision :: integral, C_center(3), mu_in
|
|
double precision :: NAI_pol_mult_erf_ao
|
|
C_center(1) = 0.1d0
|
|
C_center(2) = -0.3d0
|
|
C_center(3) = 0.8d0
|
|
mu_in = 1.d10
|
|
do i = 1, ao_num
|
|
do j = 1, ao_num
|
|
integral = NAI_pol_mult_erf_ao(i, j, mu_in, C_center)
|
|
write(34,*)j,i,integral
|
|
enddo
|
|
enddo
|
|
end
|
|
|
|
subroutine ref_pot_mixed
|
|
implicit none
|
|
integer ::i,j
|
|
double precision :: integral, C_center(3), mu_in
|
|
double precision :: NAI_pol_mult_erf_ao
|
|
C_center(1) = 0.1d0
|
|
C_center(2) = -0.3d0
|
|
C_center(3) = 0.8d0
|
|
mu_in = 1.d10
|
|
do i=1, 5
|
|
do j = 6, ao_num
|
|
integral = NAI_pol_mult_erf_ao(i, j, mu_in, C_center)
|
|
write(34,*)integral
|
|
enddo
|
|
enddo
|
|
|
|
end
|