mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-30 12:43:40 +02:00
fixed laplacian of aos
This commit is contained in:
parent
ef5c0357d7
commit
2a98bc5d39
@ -65,21 +65,6 @@ double precision function primitive_value(i,j,r)
|
||||
end
|
||||
|
||||
|
||||
subroutine give_all_aos_at_r_old(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
|
||||
|
||||
|
||||
subroutine give_all_aos_at_r(r,aos_array)
|
||||
implicit none
|
||||
BEGIN_dOC
|
||||
@ -87,7 +72,7 @@ subroutine give_all_aos_at_r(r,aos_array)
|
||||
! aos_array(i) = aos(i) evaluated in r
|
||||
END_DOC
|
||||
double precision, intent(in) :: r(3)
|
||||
double precision, intent(out) :: aos_array(ao_num)
|
||||
double precision, intent(out):: aos_array(ao_num)
|
||||
|
||||
integer :: power_ao(3)
|
||||
integer :: i,j,k,l,m
|
||||
|
Loading…
Reference in New Issue
Block a user