!==========================================================================! ! DIMENSIONS !==========================================================================! BEGIN_PROVIDER [ double precision, single_det_E_kin ] implicit none BEGIN_DOC ! Electronic Kinetic energy : -1/2 (Lapl.Psi)/Psi END_DOC integer :: i single_det_E_kin = 0.d0 do i=1,elec_num single_det_E_kin -= 0.5d0*single_det_lapl(i)/single_det_value enddo END_PROVIDER BEGIN_PROVIDER [ double precision, single_det_E_loc ] implicit none BEGIN_DOC ! Local energy : single_det_E_kin + E_pot + E_nucl END_DOC single_det_E_loc = single_det_E_kin + E_pot + E_nucl END_PROVIDER BEGIN_PROVIDER [ double precision, E_pot_grad, (elec_num,3) ] implicit none BEGIN_DOC ! Gradient of the Electronic Potential energy END_DOC integer :: i,j double precision :: dinv do i=1,elec_num E_pot_grad(i,1) = 0.d0 E_pot_grad(i,2) = 0.d0 E_pot_grad(i,3) = 0.d0 enddo do j=1,elec_num do i=1,j-1 dinv = elec_dist_inv(i,j) dinv = dinv*dinv*dinv E_pot_grad(i,1) -= elec_dist_vec_x(i,j)*dinv E_pot_grad(i,2) -= elec_dist_vec_y(i,j)*dinv E_pot_grad(i,3) -= elec_dist_vec_z(i,j)*dinv enddo do i=j+1,elec_num dinv = elec_dist_inv(i,j) dinv = dinv*dinv*dinv E_pot_grad(i,1) -= elec_dist_vec_x(i,j)*dinv E_pot_grad(i,2) -= elec_dist_vec_y(i,j)*dinv E_pot_grad(i,3) -= elec_dist_vec_z(i,j)*dinv enddo enddo do i=1,elec_num do j=1,nucl_num dinv = nucl_charge(j)*nucl_elec_dist_inv(j,i)**3 E_pot_grad(i,1) += nucl_elec_dist_vec(1,j,i)*dinv E_pot_grad(i,2) += nucl_elec_dist_vec(2,j,i)*dinv E_pot_grad(i,3) += nucl_elec_dist_vec(3,j,i)*dinv enddo enddo END_PROVIDER BEGIN_PROVIDER [ double precision, E_pot_elec, (elec_num) ] implicit none BEGIN_DOC ! Electronic Potential energy END_DOC integer :: i, j if (do_pseudo) then do i=1,elec_num E_pot_elec(i) = v_pseudo_local(i) + pseudo_non_local(i) enddo else do i=1,elec_num E_pot_elec(i) = 0.d0 enddo endif do i=1,elec_num !DIR$ VECTOR ALIGNED !DIR$ LOOP COUNT(50) do j=1,elec_num E_pot_elec(i) = E_pot_elec(i) + 0.5d0*elec_dist_inv(j,i) enddo !DIR$ VECTOR ALIGNED !DIR$ LOOP COUNT(50) do j=1,nucl_num E_pot_elec(i) = E_pot_elec(i) - nucl_charge(j)*nucl_elec_dist_inv(j,i) enddo enddo END_PROVIDER BEGIN_PROVIDER [ double precision, E_pot_elec_one, (elec_num) ] implicit none BEGIN_DOC ! Electronic Potential energy END_DOC integer :: i, j do i=1,elec_num E_pot_elec_one(i) = 0.d0 !DIR$ VECTOR ALIGNED !DIR$ LOOP COUNT(100) do j=1,nucl_num E_pot_elec_one(i) -= nucl_charge(j)*nucl_elec_dist_inv(j,i) enddo enddo END_PROVIDER BEGIN_PROVIDER [ double precision, E_pot_elec_two, (elec_num) ] implicit none BEGIN_DOC ! Electronic Potential energy END_DOC integer :: i, j do i=1,elec_num E_pot_elec_two(i) = 0.d0 !DIR$ VECTOR ALIGNED !DIR$ LOOP COUNT(200) do j=1,elec_num if (j==i) then cycle endif E_pot_elec_two(i) += 0.5d0*elec_dist_inv(j,i) enddo enddo END_PROVIDER BEGIN_PROVIDER [ double precision, E_kin_elec, (elec_num) ] implicit none BEGIN_DOC ! Electronic Kinetic energy : -1/2 (Lapl.Psi)/Psi END_DOC integer :: i do i=1,elec_num E_kin_elec(i) = -0.5d0*psi_lapl_psi_inv(i) enddo END_PROVIDER BEGIN_PROVIDER [ double precision, dmc_zv_weight ] implicit none BEGIN_DOC ! Weight for Zero-variance in DMC END_DOC dmc_zv_weight = 1.d0 END_PROVIDER BEGIN_PROVIDER [ double precision, dmc_zv_weight_half ] implicit none BEGIN_DOC ! Weight for Zero-variance in DMC END_DOC dmc_zv_weight_half = 1.d0 END_PROVIDER !==========================================================================! ! PROPERTIES ! !==========================================================================! BEGIN_PROVIDER [ double precision, E_nucl ] implicit none BEGIN_DOC ! Nuclear potential energy END_DOC E_nucl = 0.d0 integer :: i, j do i=1,nucl_num do j=1,i-1 E_nucl += nucl_charge(i)*nucl_charge(j)/nucl_dist(j,i) enddo enddo E_nucl_min = min(E_nucl,E_nucl_min) E_nucl_max = max(E_nucl,E_nucl_max) SOFT_TOUCH E_nucl_min E_nucl_max END_PROVIDER BEGIN_PROVIDER [ double precision, E_pot ] implicit none BEGIN_DOC ! Electronic Potential energy END_DOC E_pot = 0.d0 integer :: i, j do i=1,elec_num E_pot += E_pot_elec(i) enddo E_pot_min = min(E_pot,E_pot_min) E_pot_max = max(E_pot,E_pot_max) SOFT_TOUCH E_pot_min E_pot_max END_PROVIDER BEGIN_PROVIDER [ double precision, E_kin ] implicit none BEGIN_DOC ! Electronic Kinetic energy : -1/2 (Lapl.Psi)/Psi END_DOC E_kin = 0.d0 integer :: i !DIR$ VECTOR ALIGNED !DIR$ LOOP COUNT(200) do i=1,elec_num E_kin -= 0.5d0*psi_lapl_psi_inv(i) enddo E_kin_min = min(E_kin,E_kin_min) E_kin_max = max(E_kin,E_kin_max) SOFT_TOUCH E_kin_min E_kin_max END_PROVIDER BEGIN_PROVIDER [ double precision, E_loc ] implicit none include '../types.F' BEGIN_DOC ! Local energy : E_kin + E_pot + E_nucl END_DOC integer :: i E_loc = E_nucl !DIR$ VECTOR ALIGNED !DIR$ LOOP COUNT(200) do i=1,elec_num E_loc += E_kin_elec(i) + E_pot_elec(i) enddo ! Avoid divergence of E_loc and population explosion if (do_pseudo) then double precision :: delta_e ! delta_e = E_loc-E_ref ! E_loc = E_ref + erf(delta_e*time_step_sq)/time_step_sq E_loc = max(2.d0*E_ref, E_loc) ! continue endif E_loc_min = min(E_loc,E_loc_min) E_loc_max = max(E_loc,E_loc_max) SOFT_TOUCH E_loc_min E_loc_max END_PROVIDER !BEGIN_PROVIDER [ double precision, E_loc_zv, ((pdmc_n_diag+1)*2) ] BEGIN_PROVIDER [ double precision, E_loc_zv ] implicit none BEGIN_DOC ! Zero-variance parameter on E_loc END_DOC E_loc_zv = E_loc E_loc_zv += (E_trial-E_loc) * dmc_zv_weight ! E_loc_zv += - time_step*(E_trial**2 + 1.44341217940434 - E_loc**2)*dmc_zv_weight ! E_loc_zv(3) = dmc_zv_weight_half ! E_loc_zv(:) = 0.d0 END_PROVIDER