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