mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-19 19:52:15 +02:00
49 lines
1.1 KiB
Fortran
49 lines
1.1 KiB
Fortran
double precision function ao_value(i,r)
|
|
implicit none
|
|
BEGIN_DOC
|
|
! return the value of the ith ao at point r
|
|
END_DOC
|
|
double precision, intent(in) :: r(3)
|
|
integer, intent(in) :: i
|
|
|
|
integer :: m,num_ao
|
|
double precision :: center_ao(3)
|
|
double precision :: beta
|
|
integer :: power_ao(3)
|
|
num_ao = ao_nucl(i)
|
|
power_ao(1:3)= ao_power(i,1:3)
|
|
center_ao(1:3) = nucl_coord(num_ao,1:3)
|
|
double precision :: accu,dx,dy,dz,r2
|
|
dx = (r(1) - center_ao(1))
|
|
dy = (r(2) - center_ao(2))
|
|
dz = (r(3) - center_ao(3))
|
|
r2 = dx*dx + dy*dy + dz*dz
|
|
dx = dx**power_ao(1)
|
|
dy = dy**power_ao(2)
|
|
dz = dz**power_ao(3)
|
|
|
|
accu = 0.d0
|
|
do m=1,ao_prim_num(i)
|
|
beta = ao_expo_ordered_transp(m,i)
|
|
accu += ao_coef_normalized_ordered_transp(m,i) * dexp(-beta*r2)
|
|
enddo
|
|
ao_value = accu * dx * dy * dz
|
|
|
|
end
|
|
|
|
subroutine give_all_aos_at_r(r,aos_array)
|
|
implicit none
|
|
BEGIN_dOC
|
|
! gives the values of aos at a given point r
|
|
END_DOC
|
|
double precision, intent(in) :: r(3)
|
|
double precision, intent(out) :: aos_array(ao_num)
|
|
integer :: i
|
|
double precision :: ao_value
|
|
do i = 1, ao_num
|
|
aos_array(i) = ao_value(i,r)
|
|
enddo
|
|
|
|
|
|
end
|