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https://github.com/LCPQ/quantum_package
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Multi-state PT2 OK
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31557a1180
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@ -72,7 +72,7 @@ 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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! 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 +80,12 @@ 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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! 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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@ -104,24 +104,26 @@ 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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! 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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! else
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! print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k)
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! endif
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enddo
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print *, '-----'
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if(N_states.gt.1)then
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print*,'Variational Energy difference'
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print*,'Variational Energy difference (au | eV)'
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do i = 2, N_states
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print*,'Delta E = ',CI_energy(i) - CI_energy(1)
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print*,'Delta E = ', (CI_energy(i) - CI_energy(1)), &
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(CI_energy(i) - CI_energy(1)) * 27.2107362681d0
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enddo
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endif
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if(N_states.gt.1)then
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print*,'Variational + perturbative Energy difference'
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print*,'Variational + perturbative Energy difference (au | eV)'
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do i = 2, N_states
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print*,'Delta E = ',CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))
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print*,'Delta E = ', (CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))), &
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(CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))) * 27.2107362681d0
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enddo
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endif
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@ -157,7 +159,7 @@ 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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! 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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@ -165,12 +167,12 @@ 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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! 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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@ -183,11 +185,11 @@ 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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! 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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! else
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! print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k)
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! endif
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enddo
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print *, '-----'
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@ -13,7 +13,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, eqt)
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_to_qp_run_socket2
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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
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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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@ -26,13 +26,20 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, eqt)
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double precision :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
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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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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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do istate=1,N_states
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w(:) = 0.d0
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w(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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sumabove = 0d0
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sum2above = 0d0
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Nabove = 0d0
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@ -93,7 +100,8 @@ 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, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, absolute_error, pt2,eqt)
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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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else
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call pt2_slave_inproc(i)
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endif
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@ -104,15 +112,16 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, eqt)
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print *, '========== ================= ================= ================='
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deallocate(pt2_detail, comb, computed, tbc)
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enddo
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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)
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integer, intent(in) :: tbc(0:size_tbc), Ncomb
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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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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(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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integer :: i, dets(comb_teeth)
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double precision :: myVal, myVal2
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@ -128,7 +137,7 @@ 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(1, dets(j)) * pt2_weight_inv(dets(j)) * comb_step
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myVal += pt2_detail(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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@ -144,7 +153,7 @@ 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)
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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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use f77_zmq
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use selection_types
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use bitmasks
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@ -152,6 +161,7 @@ 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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@ -254,16 +264,16 @@ 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)
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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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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(1,:first_det_of_teeth(tooth)-1))
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E0 = sum(pt2_detail(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(1,first_det_of_teeth(tooth)) * prop
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E0 += pt2_detail(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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@ -272,7 +282,7 @@ 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(1) = avg
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pt2(istate) = avg
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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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@ -284,11 +294,11 @@ 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(1,:first_det_of_teeth(tooth)-1))
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E0 = sum(pt2_detail(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(1,first_det_of_teeth(tooth)) * prop
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pt2(1) = E0 + (sumabove(tooth) / Nabove(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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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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@ -179,6 +179,33 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
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END_PROVIDER
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subroutine update_psi_average_norm_contrib(w)
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implicit none
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BEGIN_DOC
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! Compute psi_average_norm_contrib for different state average weights w(:)
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END_DOC
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double precision, intent(in) :: w(N_states)
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double precision :: w0(N_states), f
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w0(:) = w(:)/sum(w(:))
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integer :: i,j,k
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do i=1,N_det
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psi_average_norm_contrib(i) = psi_coef(i,1)*psi_coef(i,1)*w(1)
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enddo
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do k=2,N_states
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do i=1,N_det
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psi_average_norm_contrib(i) = psi_average_norm_contrib(i) + &
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psi_coef(i,k)*psi_coef(i,k)*w(k)
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enddo
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enddo
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f = 1.d0/sum(psi_average_norm_contrib(1:N_det))
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do i=1,N_det
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psi_average_norm_contrib(i) = psi_average_norm_contrib(i)*f
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enddo
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SOFT_TOUCH psi_average_norm_contrib
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end subroutine
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BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (psi_det_size) ]
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implicit none
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