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quantum_package/plugins/Psiref_CAS/psi_ref.irp.f
Emmanuel Giner 65a7de3182 minor modifs
mend
2017-03-27 15:29:19 +02:00

125 lines
3.3 KiB
Fortran

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_inv, (psi_det_size,n_states) ]
implicit none
BEGIN_DOC
! 1/psi_ref_coef
END_DOC
integer :: i, i_state
do i_state=1,N_states
do i=1,N_det_ref
psi_ref_coef_inv(i,i_state) = 1.d0/psi_ref_coef(i,i_state)
enddo
enddo
END_PROVIDER
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
BEGIN_PROVIDER [double precision, electronic_psi_ref_average_value, (N_states)]
&BEGIN_PROVIDER [double precision, psi_ref_average_value, (N_states)]
implicit none
integer :: i,j
electronic_psi_ref_average_value = psi_energy
do i = 1, N_states
psi_ref_average_value(i) = psi_energy(i) + nuclear_repulsion
enddo
double precision :: accu,hij
accu = 0.d0
do i = 1, N_det_ref
do j = 1, N_det_ref
call i_H_j(psi_ref(1,1,i),psi_ref(1,1,j),N_int,hij)
accu += psi_ref_coef(i,1) * psi_ref_coef(j,1) * hij
enddo
enddo
electronic_psi_ref_average_value(1) = accu
psi_ref_average_value(1) = electronic_psi_ref_average_value(1) + nuclear_repulsion
END_PROVIDER
BEGIN_PROVIDER [double precision, norm_psi_ref, (N_states)]
&BEGIN_PROVIDER [double precision, inv_norm_psi_ref, (N_states)]
implicit none
integer :: i,j
norm_psi_ref = 0.d0
do j = 1, N_states
do i = 1, N_det_ref
norm_psi_ref(j) += psi_ref_coef(i,j) * psi_ref_coef(i,j)
enddo
inv_norm_psi_ref(j) = 1.d0/(dsqrt(norm_psi_Ref(j)))
print *, inv_norm_psi_ref(j)
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, psi_ref_coef_interm_norm, (N_det_ref,N_states)]
implicit none
integer :: i,j
do j = 1, N_states
do i = 1, N_det_ref
psi_ref_coef_interm_norm(i,j) = inv_norm_psi_ref(j) * psi_ref_coef(i,j)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, psi_non_ref_coef_interm_norm, (N_det_non_ref,N_states)]
implicit none
integer :: i,j
do j = 1, N_states
do i = 1, N_det_non_ref
psi_non_ref_coef_interm_norm(i,j) = psi_non_ref_coef(i,j) * inv_norm_psi_ref(j)
enddo
enddo
END_PROVIDER