diff --git a/plugins/Full_CI_ZMQ/fci_zmq.irp.f b/plugins/Full_CI_ZMQ/fci_zmq.irp.f index 45fe525c..73978de8 100644 --- a/plugins/Full_CI_ZMQ/fci_zmq.irp.f +++ b/plugins/Full_CI_ZMQ/fci_zmq.irp.f @@ -72,7 +72,7 @@ program fci_zmq if (do_pt2) then pt2_string = ' ' pt2 = 0.d0 - if (N_states == 1) then +! if (N_states == 1) then threshold_selectors = 1.d0 threshold_generators = 1d0 SOFT_TOUCH threshold_selectors threshold_generators @@ -80,12 +80,12 @@ program fci_zmq threshold_selectors = threshold_selectors_save threshold_generators = threshold_generators_save SOFT_TOUCH threshold_selectors threshold_generators - else - threshold_selectors = max(threshold_selectors,threshold_selectors_pt2) - threshold_generators = max(threshold_generators,threshold_generators_pt2) - SOFT_TOUCH threshold_selectors threshold_generators - call ZMQ_selection(0, pt2) ! Deterministic PT2 - endif +! else +! threshold_selectors = max(threshold_selectors,threshold_selectors_pt2) +! threshold_generators = max(threshold_generators,threshold_generators_pt2) +! SOFT_TOUCH threshold_selectors threshold_generators +! call ZMQ_selection(0, pt2) ! Deterministic PT2 +! endif else pt2_string = '(approx)' endif @@ -104,24 +104,26 @@ program fci_zmq print*,'State ',k print *, 'PT2 = ', pt2(k) print *, 'E = ', CI_energy(k) - if (N_states==1) then +! if (N_states==1) then print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k), ' +/- ', error - else - print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k) - endif +! else +! print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k) +! endif enddo print *, '-----' if(N_states.gt.1)then - print*,'Variational Energy difference' + print*,'Variational Energy difference (au | eV)' do i = 2, N_states - print*,'Delta E = ',CI_energy(i) - CI_energy(1) + print*,'Delta E = ', (CI_energy(i) - CI_energy(1)), & + (CI_energy(i) - CI_energy(1)) * 27.2107362681d0 enddo endif if(N_states.gt.1)then - print*,'Variational + perturbative Energy difference' + print*,'Variational + perturbative Energy difference (au | eV)' do i = 2, N_states - print*,'Delta E = ',CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1)) + print*,'Delta E = ', (CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))), & + (CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))) * 27.2107362681d0 enddo endif @@ -157,7 +159,7 @@ program fci_zmq if (do_pt2) then pt2 = 0.d0 - if (N_states == 1) then +! if (N_states == 1) then threshold_selectors = 1.d0 threshold_generators = 1d0 SOFT_TOUCH threshold_selectors threshold_generators @@ -165,12 +167,12 @@ program fci_zmq threshold_selectors = threshold_selectors_save threshold_generators = threshold_generators_save SOFT_TOUCH threshold_selectors threshold_generators - else - threshold_selectors = max(threshold_selectors,threshold_selectors_pt2) - threshold_generators = max(threshold_generators,threshold_generators_pt2) - SOFT_TOUCH threshold_selectors threshold_generators - call ZMQ_selection(0, pt2) ! Deterministic PT2 - endif +! else +! threshold_selectors = max(threshold_selectors,threshold_selectors_pt2) +! threshold_generators = max(threshold_generators,threshold_generators_pt2) +! SOFT_TOUCH threshold_selectors threshold_generators +! call ZMQ_selection(0, pt2) ! Deterministic PT2 +! endif call ezfio_set_full_ci_zmq_energy(CI_energy(1)) call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1)) call dump_fci_iterations_value(N_det,CI_energy(1),pt2(1)) ! This call automatically appends data @@ -183,11 +185,11 @@ program fci_zmq print*,'State ',k print *, 'PT2 = ', pt2(k) print *, 'E = ', CI_energy(k) - if (N_states==1) then +! if (N_states==1) then print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k), ' +/- ', error - else - print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k) - endif +! else +! print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k) +! endif enddo print *, '-----' diff --git a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f index 2aa04e62..9d3e58e2 100644 --- a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f +++ b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f @@ -13,7 +13,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, eqt) integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_to_qp_run_socket2 type(selection_buffer) :: b integer, external :: omp_get_thread_num - double precision, intent(in) :: relative_error, absolute_error, E + double precision, intent(in) :: relative_error, absolute_error, E(N_states) double precision, intent(out) :: pt2(N_states),eqt @@ -26,13 +26,20 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, eqt) double precision :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth) double precision, external :: omp_get_wtime double precision :: time + double precision :: w(N_states) + integer :: istate if (N_det < 10) then call ZMQ_selection(0, pt2) return else - allocate(pt2_detail(N_states, N_det_generators+1), comb(N_det_generators), computed(N_det_generators), tbc(0:size_tbc)) + do istate=1,N_states + w(:) = 0.d0 + w(istate) = 1.d0 + call update_psi_average_norm_contrib(w) + + allocate(pt2_detail(N_states,N_det_generators+1), comb(N_det_generators), computed(N_det_generators), tbc(0:size_tbc)) sumabove = 0d0 sum2above = 0d0 Nabove = 0d0 @@ -93,7 +100,8 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, eqt) !$OMP PRIVATE(i) i = omp_get_thread_num() if (i==0) then - call pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, absolute_error, pt2,eqt) + call pt2_collector(E(istate), b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, absolute_error,w,eqt,istate) + pt2(istate) = w(istate) else call pt2_slave_inproc(i) endif @@ -104,15 +112,16 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, eqt) print *, '========== ================= ================= =================' deallocate(pt2_detail, comb, computed, tbc) + enddo endif end subroutine -subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, computed, sumabove, sum2above, Nabove) - integer, intent(in) :: tbc(0:size_tbc), Ncomb +subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, computed, sumabove, sum2above, Nabove,istate) + integer, intent(in) :: tbc(0:size_tbc), Ncomb, istate logical, intent(in) :: computed(N_det_generators) - double precision, intent(in) :: comb(Ncomb), pt2_detail(N_states, N_det_generators) + double precision, intent(in) :: comb(Ncomb), pt2_detail(N_states,N_det_generators) double precision, intent(inout) :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth) integer :: i, dets(comb_teeth) double precision :: myVal, myVal2 @@ -128,7 +137,7 @@ subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, computed, sumabove, sum2above, myVal = 0d0 myVal2 = 0d0 do j=comb_teeth,1,-1 - myVal += pt2_detail(1, dets(j)) * pt2_weight_inv(dets(j)) * comb_step + myVal += pt2_detail(istate,dets(j)) * pt2_weight_inv(dets(j)) * comb_step sumabove(j) += myVal sum2above(j) += myVal*myVal Nabove(j) += 1 @@ -144,7 +153,7 @@ subroutine pt2_slave_inproc(i) call run_pt2_slave(1,i,pt2_e0_denominator) end -subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, absolute_error, pt2,eqt) +subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, absolute_error, pt2,eqt,istate) use f77_zmq use selection_types use bitmasks @@ -152,6 +161,7 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, integer, intent(in) :: Ncomb + integer, intent(in) :: istate double precision, intent(inout) :: pt2_detail(N_states, N_det_generators) double precision, intent(in) :: comb(Ncomb), relative_error, absolute_error, E logical, intent(inout) :: computed(N_det_generators) @@ -254,16 +264,16 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, call zmq_abort(zmq_to_qp_run_socket) exit pullLoop endif - call do_carlo(tbc, Ncomb+1-firstTBDcomb, comb(firstTBDcomb), pt2_detail, actually_computed, sumabove, sum2above, Nabove) + call do_carlo(tbc, Ncomb+1-firstTBDcomb, comb(firstTBDcomb), pt2_detail, actually_computed, sumabove, sum2above, Nabove, istate) firstTBDcomb = int(Nabove(1)) - orgTBDcomb + 1 if(Nabove(1) < 5d0) cycle call get_first_tooth(actually_computed, tooth) - E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1)) + E0 = sum(pt2_detail(istate,:first_det_of_teeth(tooth)-1)) if (tooth <= comb_teeth) then prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - pt2_cweight(first_det_of_teeth(tooth)-1)) prop = prop * pt2_weight_inv(first_det_of_teeth(tooth)) - E0 += pt2_detail(1,first_det_of_teeth(tooth)) * prop + E0 += pt2_detail(istate,first_det_of_teeth(tooth)) * prop avg = E0 + (sumabove(tooth) / Nabove(tooth)) eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2)) else @@ -272,7 +282,7 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, call wall_time(time) if ( (dabs(eqt/avg) < relative_error) .or. (dabs(eqt) < absolute_error) ) then ! Termination - pt2(1) = avg + pt2(istate) = avg print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, '' call zmq_abort(zmq_to_qp_run_socket) else @@ -284,11 +294,11 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, end if end do pullLoop - E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1)) + E0 = sum(pt2_detail(istate,:first_det_of_teeth(tooth)-1)) prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - pt2_cweight(first_det_of_teeth(tooth)-1)) prop = prop * pt2_weight_inv(first_det_of_teeth(tooth)) - E0 += pt2_detail(1,first_det_of_teeth(tooth)) * prop - pt2(1) = E0 + (sumabove(tooth) / Nabove(tooth)) + E0 += pt2_detail(istate,first_det_of_teeth(tooth)) * prop + pt2(istate) = E0 + (sumabove(tooth) / Nabove(tooth)) call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) call end_zmq_pull_socket(zmq_socket_pull) diff --git a/src/Determinants/determinants.irp.f b/src/Determinants/determinants.irp.f index d11e853c..e18d19d2 100644 --- a/src/Determinants/determinants.irp.f +++ b/src/Determinants/determinants.irp.f @@ -179,6 +179,33 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ] END_PROVIDER +subroutine update_psi_average_norm_contrib(w) + implicit none + BEGIN_DOC +! Compute psi_average_norm_contrib for different state average weights w(:) + END_DOC + double precision, intent(in) :: w(N_states) + double precision :: w0(N_states), f + w0(:) = w(:)/sum(w(:)) + + integer :: i,j,k + do i=1,N_det + psi_average_norm_contrib(i) = psi_coef(i,1)*psi_coef(i,1)*w(1) + enddo + do k=2,N_states + do i=1,N_det + psi_average_norm_contrib(i) = psi_average_norm_contrib(i) + & + psi_coef(i,k)*psi_coef(i,k)*w(k) + enddo + enddo + f = 1.d0/sum(psi_average_norm_contrib(1:N_det)) + do i=1,N_det + psi_average_norm_contrib(i) = psi_average_norm_contrib(i)*f + enddo + SOFT_TOUCH psi_average_norm_contrib + +end subroutine + BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (psi_det_size) ] implicit none