use bitmasks BEGIN_PROVIDER [ integer, N_det_generators ] implicit none BEGIN_DOC ! For Single reference wave functions, the number of generators is 1 : the ! Hartree-Fock determinant END_DOC N_det_generators = 1 END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ] &BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ] implicit none BEGIN_DOC ! For Single reference wave functions, the generator is the ! Hartree-Fock determinant END_DOC psi_det_generators = 0_bit_kind integer :: i,j,k integer :: degree do i=1,N_int psi_det_generators(i,1,1) = HF_bitmask(i,1) psi_det_generators(i,2,1) = HF_bitmask(i,2) enddo do j=1,N_det call get_excitation_degree(HF_bitmask,psi_det(1,1,j),degree,N_int) if (degree == 0) then k = j exit endif end do psi_det_generators(:,:,1) = psi_det(:,:,j) psi_coef_generators(1,:) = psi_coef_generators(j,:) END_PROVIDER BEGIN_PROVIDER [ double precision, select_max, (1) ] implicit none BEGIN_DOC ! Memo to skip useless selectors END_DOC select_max(1) = huge(1.d0) END_PROVIDER BEGIN_PROVIDER [ integer, size_select_max ] implicit none BEGIN_DOC ! Size of select_max END_DOC size_select_max = 1 END_PROVIDER