mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-27 06:43:48 +01:00
104 lines
2.6 KiB
Fortran
104 lines
2.6 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, 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
|