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https://github.com/LCPQ/quantum_package
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Fixed PT2 stoch multistate
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ca5f6efc93
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a290736145
@ -57,7 +57,7 @@ program fci_zmq
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double precision :: threshold_selectors_save, threshold_generators_save
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threshold_selectors_save = threshold_selectors
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threshold_generators_save = threshold_generators
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double precision :: error
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double precision :: error(N_states)
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correlation_energy_ratio = 0.d0
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@ -72,7 +72,6 @@ program fci_zmq
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if (do_pt2) then
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pt2_string = ' '
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pt2 = 0.d0
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! if (N_states == 1) then
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threshold_selectors = 1.d0
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threshold_generators = 1d0
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SOFT_TOUCH threshold_selectors threshold_generators
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@ -80,12 +79,6 @@ program fci_zmq
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threshold_selectors = threshold_selectors_save
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threshold_generators = threshold_generators_save
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SOFT_TOUCH threshold_selectors threshold_generators
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! else
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! threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
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! threshold_generators = max(threshold_generators,threshold_generators_pt2)
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! SOFT_TOUCH threshold_selectors threshold_generators
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! call ZMQ_selection(0, pt2) ! Deterministic PT2
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! endif
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else
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pt2_string = '(approx)'
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endif
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@ -104,11 +97,7 @@ program fci_zmq
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print*,'State ',k
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print *, 'PT2 = ', pt2(k)
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print *, 'E = ', CI_energy(k)
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! if (N_states==1) then
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print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k), ' +/- ', error
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! else
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! print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k)
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! endif
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print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k), ' +/- ', error(k)
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enddo
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print *, '-----'
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@ -159,7 +148,6 @@ program fci_zmq
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if (do_pt2) then
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pt2 = 0.d0
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! if (N_states == 1) then
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threshold_selectors = 1.d0
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threshold_generators = 1d0
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SOFT_TOUCH threshold_selectors threshold_generators
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@ -167,12 +155,6 @@ program fci_zmq
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threshold_selectors = threshold_selectors_save
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threshold_generators = threshold_generators_save
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SOFT_TOUCH threshold_selectors threshold_generators
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! else
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! threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
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! threshold_generators = max(threshold_generators,threshold_generators_pt2)
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! SOFT_TOUCH threshold_selectors threshold_generators
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! call ZMQ_selection(0, pt2) ! Deterministic PT2
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! endif
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call ezfio_set_full_ci_zmq_energy(CI_energy(1))
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call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
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call dump_fci_iterations_value(N_det,CI_energy(1),pt2(1)) ! This call automatically appends data
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@ -185,11 +167,7 @@ program fci_zmq
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print*,'State ',k
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print *, 'PT2 = ', pt2(k)
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print *, 'E = ', CI_energy(k)
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! if (N_states==1) then
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print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k), ' +/- ', error
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! else
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! print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k)
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! endif
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print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k), ' +/- ', error(k)
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enddo
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print *, '-----'
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@ -3,7 +3,7 @@ BEGIN_PROVIDER [ integer, fragment_first ]
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fragment_first = first_det_of_teeth(1)
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END_PROVIDER
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subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, eqt)
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subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
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use f77_zmq
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use selection_types
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@ -14,7 +14,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, eqt)
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type(selection_buffer) :: b
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integer, external :: omp_get_thread_num
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double precision, intent(in) :: relative_error, absolute_error, E(N_states)
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double precision, intent(out) :: pt2(N_states),eqt
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double precision, intent(out) :: pt2(N_states),error(N_states)
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double precision, allocatable :: pt2_detail(:,:), comb(:)
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@ -27,16 +27,18 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, eqt)
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double precision, external :: omp_get_wtime
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double precision :: time
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double precision :: w(N_states)
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integer :: istate
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if (N_det < 10) then
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call ZMQ_selection(0, pt2)
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return
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else
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do istate=1,N_states
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do pt2_stoch_istate=1,N_states
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if (pt2_stoch_istate > 1) then
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SOFT_TOUCH pt2_stoch_istate
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endif
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w(:) = 0.d0
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w(istate) = 1.d0
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w(pt2_stoch_istate) = 1.d0
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call update_psi_average_norm_contrib(w)
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allocate(pt2_detail(N_states,N_det_generators+1), comb(N_det_generators), computed(N_det_generators), tbc(0:size_tbc))
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@ -100,8 +102,8 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, eqt)
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!$OMP PRIVATE(i)
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i = omp_get_thread_num()
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if (i==0) then
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call pt2_collector(E(istate), b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, absolute_error,w,eqt,istate)
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pt2(istate) = w(istate)
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call pt2_collector(E(pt2_stoch_istate), b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, absolute_error,w,error)
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pt2(pt2_stoch_istate) = w(pt2_stoch_istate)
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else
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call pt2_slave_inproc(i)
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endif
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@ -113,13 +115,14 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, eqt)
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deallocate(pt2_detail, comb, computed, tbc)
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enddo
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pt2_stoch_istate = 1
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endif
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end subroutine
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subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, computed, sumabove, sum2above, Nabove,istate)
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integer, intent(in) :: tbc(0:size_tbc), Ncomb, istate
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subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, computed, sumabove, sum2above, Nabove)
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integer, intent(in) :: tbc(0:size_tbc), Ncomb
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logical, intent(in) :: computed(N_det_generators)
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double precision, intent(in) :: comb(Ncomb), pt2_detail(N_states,N_det_generators)
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double precision, intent(inout) :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
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@ -137,7 +140,7 @@ subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, computed, sumabove, sum2above,
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myVal = 0d0
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myVal2 = 0d0
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do j=comb_teeth,1,-1
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myVal += pt2_detail(istate,dets(j)) * pt2_weight_inv(dets(j)) * comb_step
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myVal += pt2_detail(pt2_stoch_istate,dets(j)) * pt2_weight_inv(dets(j)) * comb_step
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sumabove(j) += myVal
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sum2above(j) += myVal*myVal
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Nabove(j) += 1
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@ -153,7 +156,7 @@ subroutine pt2_slave_inproc(i)
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call run_pt2_slave(1,i,pt2_e0_denominator)
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end
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subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, absolute_error, pt2,eqt,istate)
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subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, absolute_error, pt2,error)
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use f77_zmq
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use selection_types
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use bitmasks
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@ -161,13 +164,12 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
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integer, intent(in) :: Ncomb
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integer, intent(in) :: istate
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double precision, intent(inout) :: pt2_detail(N_states, N_det_generators)
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double precision, intent(in) :: comb(Ncomb), relative_error, absolute_error, E
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logical, intent(inout) :: computed(N_det_generators)
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integer, intent(in) :: tbc(0:size_tbc)
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double precision, intent(inout) :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
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double precision, intent(out) :: pt2(N_states),eqt
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double precision, intent(out) :: pt2(N_states),error(N_states)
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type(selection_buffer), intent(inout) :: b
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@ -191,6 +193,7 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
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integer :: tooth, firstTBDcomb, orgTBDcomb
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integer, allocatable :: parts_to_get(:)
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logical, allocatable :: actually_computed(:)
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double precision :: eqt
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character*(512) :: task
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Nabove_old = -1.d0
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@ -264,16 +267,16 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
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call zmq_abort(zmq_to_qp_run_socket)
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exit pullLoop
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endif
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call do_carlo(tbc, Ncomb+1-firstTBDcomb, comb(firstTBDcomb), pt2_detail, actually_computed, sumabove, sum2above, Nabove, istate)
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call do_carlo(tbc, Ncomb+1-firstTBDcomb, comb(firstTBDcomb), pt2_detail, actually_computed, sumabove, sum2above, Nabove)
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firstTBDcomb = int(Nabove(1)) - orgTBDcomb + 1
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if(Nabove(1) < 5d0) cycle
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call get_first_tooth(actually_computed, tooth)
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E0 = sum(pt2_detail(istate,:first_det_of_teeth(tooth)-1))
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E0 = sum(pt2_detail(pt2_stoch_istate,:first_det_of_teeth(tooth)-1))
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if (tooth <= comb_teeth) then
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prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - pt2_cweight(first_det_of_teeth(tooth)-1))
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prop = prop * pt2_weight_inv(first_det_of_teeth(tooth))
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E0 += pt2_detail(istate,first_det_of_teeth(tooth)) * prop
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E0 += pt2_detail(pt2_stoch_istate,first_det_of_teeth(tooth)) * prop
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avg = E0 + (sumabove(tooth) / Nabove(tooth))
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eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
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else
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@ -282,7 +285,8 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
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call wall_time(time)
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if ( (dabs(eqt/avg) < relative_error) .or. (dabs(eqt) < absolute_error) ) then
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! Termination
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pt2(istate) = avg
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pt2(pt2_stoch_istate) = avg
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error(pt2_stoch_istate) = eqt
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print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
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call zmq_abort(zmq_to_qp_run_socket)
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else
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@ -294,11 +298,11 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
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end if
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end do pullLoop
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E0 = sum(pt2_detail(istate,:first_det_of_teeth(tooth)-1))
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E0 = sum(pt2_detail(pt2_stoch_istate,:first_det_of_teeth(tooth)-1))
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prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - pt2_cweight(first_det_of_teeth(tooth)-1))
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prop = prop * pt2_weight_inv(first_det_of_teeth(tooth))
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E0 += pt2_detail(istate,first_det_of_teeth(tooth)) * prop
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pt2(istate) = E0 + (sumabove(tooth) / Nabove(tooth))
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E0 += pt2_detail(pt2_stoch_istate,first_det_of_teeth(tooth)) * prop
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pt2(pt2_stoch_istate) = E0 + (sumabove(tooth) / Nabove(tooth))
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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call end_zmq_pull_socket(zmq_socket_pull)
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@ -445,6 +449,14 @@ subroutine add_comb(comb, computed, tbc, stbc, ct)
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end subroutine
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BEGIN_PROVIDER [ integer, pt2_stoch_istate ]
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implicit none
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BEGIN_DOC
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! State for stochatsic PT2
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END_DOC
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pt2_stoch_istate = 1
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, pt2_weight, (N_det_generators) ]
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&BEGIN_PROVIDER [ double precision, pt2_cweight, (N_det_generators) ]
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@ -457,11 +469,11 @@ end subroutine
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double precision :: norm_left, stato
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integer, external :: pt2_find
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pt2_weight(1) = psi_coef_generators(1,1)**2
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pt2_cweight(1) = psi_coef_generators(1,1)**2
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pt2_weight(1) = psi_coef_generators(1,pt2_stoch_istate)**2
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pt2_cweight(1) = psi_coef_generators(1,pt2_stoch_istate)**2
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do i=1,N_det_generators
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pt2_weight(i) = psi_coef_generators(i,1)**2
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pt2_weight(i) = psi_coef_generators(i,pt2_stoch_istate)**2
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enddo
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! Important to loop backwards for numerical precision
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