mirror of
https://github.com/pfloos/quack
synced 2024-06-02 11:25:28 +02:00
36 lines
789 B
Fortran
36 lines
789 B
Fortran
subroutine MOtoAO_transform_GHF(nBas2,nBas,S,Ca,Cb,B,A)
|
|
|
|
! Perform MO to AO transformation of a matrix A for a given metric S
|
|
! and coefficients c
|
|
|
|
implicit none
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: nBas2
|
|
integer,intent(in) :: nBas
|
|
double precision,intent(in) :: S(nBas,nBas)
|
|
double precision,intent(in) :: Ca(nBas,nBas2)
|
|
double precision,intent(in) :: Cb(nBas,nBas2)
|
|
double precision,intent(in) :: B(nBas2,nBas2)
|
|
|
|
! Local variables
|
|
|
|
double precision,allocatable :: Sc(:,:)
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(inout):: A(nBas,nBas)
|
|
|
|
! Memory allocation
|
|
|
|
allocate(Sc(nBas,nBas2))
|
|
|
|
Sc = matmul(S,Ca)
|
|
A = matmul(Sc,matmul(B,transpose(Sc)))
|
|
|
|
Sc = matmul(S,Cb)
|
|
A = A + matmul(Sc,matmul(B,transpose(Sc)))
|
|
|
|
end subroutine
|