LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-30 10:18:07 +01:00
Code Releases Activity

fixed laplacian of aos

Browse Source
This commit is contained in:
eginer 2019-01-28 15:58:44 +01:00
parent ef5c0357d7
commit 2a98bc5d39
1 changed files with 1 additions and 16 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

17
src/ao_basis/aos_value.irp.f
View File

@ -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