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clean up in AOtoMO

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Pierre-Francois Loos 2025-04-14 15:27:47 +02:00
parent e1cddba6c3
commit ee8299a5f6
2 changed files with 32 additions and 12 deletions
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32
src/AOtoMO/AOtoMO_GHF.f90
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@ -1,4 +1,4 @@
subroutine AOtoMO_GHF(nBas,nBas2,Ca,Cb,A,B)
subroutine AOtoMO_GHF(nBas,nOrb,Ca,Cb,A,B)
! Perform AO to MO transformation of a matrix A for given coefficients c
@ -7,25 +7,45 @@ subroutine AOtoMO_GHF(nBas,nBas2,Ca,Cb,A,B)
! Input variables
integer,intent(in) :: nBas
integer,intent(in) :: nBas2
double precision,intent(in) :: Ca(nBas,nBas2)
double precision,intent(in) :: Cb(nBas,nBas2)
integer,intent(in) :: nOrb
double precision,intent(in) :: Ca(nBas,nOrb)
double precision,intent(in) :: Cb(nBas,nOrb)
double precision,intent(in) :: A(nBas,nBas)
! Local variables
double precision,allocatable :: AC(:,:)
! double precision,allocatable :: Ba(:,:)
! Output variables
double precision,intent(out) :: B(nBas2,nBas2)
double precision,intent(out) :: B(nOrb,nOrb)
allocate(AC(nBas,nBas2))
allocate(AC(nBas,nOrb))
! allocate(Ba(nOrb,nOrb))
AC = matmul(A,Ca)
B = matmul(transpose(Ca),AC)
! call dgemm("N", "N", nBas, nOrb, nBas, 1.d0, &
! A(1,1), nBas, Ca(1,1), nBas, &
! 0.d0, AC(1,1), nBas)
! call dgemm("T", "N", nOrb, nOrb, nBas, 1.d0, &
! Ca(1,1), nBas, AC(1,1), nBas, &
! 0.d0, Ba(1,1), nOrb)
AC = matmul(A,Cb)
B = B + matmul(transpose(Cb),AC)
! call dgemm("N", "N", nBas, nOrb, nBas, 1.d0, &
! A(1,1), nBas, Cb(1,1), nBas, &
! 0.d0, AC(1,1), nBas)
! call dgemm("T", "N", nOrb, nOrb, nBas, 1.d0, &
! Cb(1,1), nBas, AC(1,1), nBas, &
! 0.d0, B(1,1), nOrb)
! B(:,:) = Ba(:,:) + B(:,:)
end subroutine