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This commit is contained in:
Anthony Scemama 2016-04-11 10:48:36 +02:00
parent 0821e76995
commit ac58cfd0ce
2 changed files with 27 additions and 0 deletions
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3
plugins/Psiref_CAS/overwrite_with_cas.irp.f Normal file
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program overwrite_w_cas
call extract_ref
end

24
plugins/Psiref_Utils/extract_ref.irp.f Normal file
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subroutine extract_ref
implicit none
BEGIN_DOC
! Replaces the total wave function by the normalized projection on the reference
END_DOC
integer :: i,j,k
do k=1,N_states
do j=1,N_det_ref
psi_coef(j,k) = psi_ref_coef_normalized(j,k)
enddo
enddo
do j=1,N_det_ref
do k=1,N_int
psi_det(k,1,j) = psi_ref(k,1,j)
psi_det(k,2,j) = psi_ref(k,2,j)
enddo
enddo
N_det = N_det_ref
call save_wavefunction
end