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