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quantum_package/plugins/Psiref_CAS/psi_ref.irp.f

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Fortran
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2015-07-13 18:00:38 +02:00
use bitmasks
BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_ref_coef, (psi_det_size,n_states) ]
&BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ]
&BEGIN_PROVIDER [ integer, N_det_ref ]
implicit none
BEGIN_DOC
! CAS wave function, defined from the application of the CAS bitmask on the
! determinants. idx_cas gives the indice of the CAS determinant in psi_det.
END_DOC
integer :: i,j,k
N_det_ref = N_det_cas
do i=1,N_det_ref
do k=1,N_int
psi_ref(k,1,i) = psi_cas(k,1,i)
psi_ref(k,2,i) = psi_cas(k,2,i)
enddo
idx_ref(i) = idx_cas(i)
enddo
do k=1,N_states
do i=1,N_det_ref
psi_ref_coef(i,k) = psi_cas_coef(i,k)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_ref_coef_normalized, (psi_det_size,n_states) ]
implicit none
BEGIN_DOC
! Normalized coefficients of the reference
END_DOC
integer :: i,j,k
do k=1,N_states
do j=1,N_det_ref
psi_ref_coef_normalized(j,k) = psi_ref_coef(j,k)
enddo
call normalize(psi_ref_coef_normalized(1,k), N_det_ref)
enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_ref_restart, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_ref_coef_restart, (psi_det_size,n_states) ]
implicit none
BEGIN_DOC
! Projection of the CAS wave function on the restart wave function.
END_DOC
integer :: i,j,k
integer, save :: ifirst
if(ifirst == 0)then
ifirst = 1
do i=1,N_det_ref
do k=1,N_int
psi_ref_restart(k,1,i) = psi_cas(k,1,i)
psi_ref_restart(k,2,i) = psi_cas(k,2,i)
enddo
enddo
do k=1,N_states
do i=1,N_det_ref
psi_ref_coef_restart(i,k) = psi_cas_coef(i,k)
enddo
enddo
endif
END_PROVIDER