program dressed_dmc implicit none double precision :: E0, hij double precision, allocatable :: H_jj(:), energies(:), delta_jj(:), cj(:), hj(:) integer :: i double precision, external :: diag_h_mat_elem if (.not.read_wf) then stop 'read_wf should be true' endif PROVIDE mo_bielec_integrals_in_map allocate ( H_jj(N_det), delta_jj(N_det), hj(N_det), cj(N_det), energies(N_states) ) ! Read ! -=-=-=-==-=-=-= character*(32) :: w, w2 integer :: k do while (.True.) read(*,*) w if ( trim(w) == 'Ci_h_psidet' ) then exit endif enddo do i=1,N_det read(*,*) k, w, hj(i) enddo do while (.True.) read(*,*) w if ( trim(w) == 'Ci_overlap_psidet' ) then exit endif enddo do i=1,N_det read(*,*) k, w, cj(i) enddo read(*,*) read(*,*) w, w2, E0 print *, 'E0=', E0 print *, 'Ndet = ', N_det ! Compute delta_ii ! -=-=-=-==-=-=-=- do i=1,N_det call i_H_psi(psi_det(1,1,i),psi_det,cj,N_int,N_det,size(psi_coef,1),N_states,energies) if (dabs(cj(i)) < 1.d-6) then delta_jj(i) = 0.d0 else delta_jj(i) = (hj(i) - energies(1))/cj(i) endif H_jj(i) = diag_h_mat_elem(psi_det(1,1,i),N_int) + delta_jj(i) print *, 'Delta_jj(',i,') = ', Delta_jj(i), H_jj(i) enddo call davidson_diag_hjj(psi_det,psi_coef,H_jj,energies,size(psi_coef,1),N_det,N_states,N_states_diag,N_int,6) call save_wavefunction call write_spindeterminants E0 = 0.d0 do i=1,N_det call i_H_psi(psi_det(1,1,i),psi_det,psi_coef(1,1),N_int,N_det,size(psi_coef,1),N_states,energies) E0 += psi_coef(i,1) * energies(1) enddo print *, 'Trial energy: ', E0 + nuclear_repulsion deallocate (H_jj, delta_jj, energies, cj) end