subroutine AOtoMO_transform(nBas,c,A) ! Perform AO to MO transformation of a matrix A for given coefficients c implicit none ! Input variables integer,intent(in) :: nBas double precision,intent(in) :: c(nBas,nBas) integer :: i,j ! Output variables double precision,intent(inout):: A(nBas,nBas) A = matmul(transpose(c),matmul(A,c)) ! do j=1,nBas ! do i=1,nBas ! write(10,'(I5,I5,F16.10)') i,j,A(i,j) ! enddo ! enddo end subroutine AOtoMO_transform