mirror of
https://github.com/pfloos/quack
synced 2024-11-09 07:33:55 +01:00
34 lines
568 B
Fortran
34 lines
568 B
Fortran
subroutine phys_to_chem_ERI(nBas,ERI)
|
|
|
|
! Antisymmetrize ERIs
|
|
|
|
implicit none
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: nBas
|
|
double precision,intent(inout):: ERI(nBas,nBas,nBas,nBas)
|
|
|
|
! Local variables
|
|
|
|
integer :: p,q,r,s
|
|
double precision,allocatable :: cERI(:,:,:,:)
|
|
|
|
allocate(cERI(nBas,nBas,nBas,nBas))
|
|
|
|
do p=1,nBas
|
|
do q=1,nBas
|
|
do r=1,nBas
|
|
do s=1,nBas
|
|
|
|
cERI(p,q,r,s) = ERI(p,r,q,s)
|
|
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
ERI(:,:,:,:) = cERI(:,:,:,:)
|
|
|
|
end subroutine phys_to_chem_ERI
|