mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-13 17:03:39 +01:00
24 lines
521 B
Fortran
24 lines
521 B
Fortran
subroutine extract_cas
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Replaces the total wave function by the normalized projection on the CAS.
|
|
END_DOC
|
|
|
|
integer :: i,j,k
|
|
do k=1,N_states
|
|
do j=1,N_det_generators
|
|
psi_coef(j,k) = psi_coef_generators(j,k)
|
|
enddo
|
|
enddo
|
|
|
|
do j=1,N_det_generators
|
|
do k=1,N_int
|
|
psi_det(k,1,j) = psi_det_generators(k,1,j)
|
|
psi_det(k,2,j) = psi_det_generators(k,2,j)
|
|
enddo
|
|
enddo
|
|
N_det = N_det_generators
|
|
|
|
SOFT_TOUCH N_det psi_det psi_coef
|
|
end
|