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https://github.com/QuantumPackage/qp2.git
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Merge branch 'dev' into csf
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commit
0704eb3091
8
configure
vendored
8
configure
vendored
@ -319,8 +319,8 @@ EOF
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rm ${QP_ROOT}/external/opam_installer.sh
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# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
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#
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# opam switch create ocaml-base-compiler.4.10.0
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opam init --verbose --yes --compiler=4.10.0 --disable-sandboxing
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# opam switch create ocaml-base-compiler.4.11.1
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opam init --verbose --yes --compiler=4.11.1 --disable-sandboxing
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eval $(opam env)
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opam install -y ${OCAML_PACKAGES} || exit 1
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@ -339,9 +339,9 @@ EOF
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EOF
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rm ${QP_ROOT}/external/opam_installer.sh
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# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
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# opam switch create ocaml-base-compiler.4.10.0 || exit 1
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# opam switch create ocaml-base-compiler.4.11.1 || exit 1
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opam init --verbose --yes --compiler=4.10.0 --disable-sandboxing
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opam init --verbose --yes --compiler=4.11.1 --disable-sandboxing
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eval $(opam env)
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execute << EOF
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opam install -y \${OCAML_PACKAGES} || exit 1
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@ -352,9 +352,9 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
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state_average_weight(:) = state_average_weight_save(:)
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TOUCH state_average_weight
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call update_pt2_and_variance_weights(pt2_data, N_states)
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endif
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call update_pt2_and_variance_weights(pt2_data, N_states)
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end subroutine
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@ -653,7 +653,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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do_cycle = .True.
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do k=1,N_dominant_dets_of_cfgs
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call get_excitation_degree(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int)
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do_cycle = do_cycle .and. (degree > excitation_alpha_max)
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do_cycle = do_cycle .and. (degree > excitation_alpha_max)
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enddo
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if (do_cycle) cycle
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endif
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@ -663,7 +663,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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do_cycle = .True.
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do k=1,N_dominant_dets_of_cfgs
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call get_excitation_degree(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int)
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do_cycle = do_cycle .and. (degree > excitation_beta_max)
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do_cycle = do_cycle .and. (degree > excitation_beta_max)
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enddo
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if (do_cycle) cycle
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endif
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@ -33,43 +33,27 @@ subroutine update_pt2_and_variance_weights(pt2_data, N_st)
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double precision :: avg, element, dt, x
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integer :: k
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integer, save :: i_iter=0
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integer, parameter :: i_itermax = 1
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double precision, allocatable, save :: memo_variance(:,:), memo_pt2(:,:)
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pt2(:) = pt2_data % pt2(:)
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variance(:) = pt2_data % variance(:)
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if (i_iter == 0) then
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allocate(memo_variance(N_st,i_itermax), memo_pt2(N_st,i_itermax))
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memo_pt2(:,:) = 1.d0
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memo_variance(:,:) = 1.d0
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endif
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avg = sum(pt2(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
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i_iter = i_iter+1
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if (i_iter > i_itermax) then
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i_iter = 1
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endif
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dt = 2.0d0
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avg = sum(pt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero
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dt = 2.d0 !* selection_factor
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do k=1,N_st
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element = exp(dt*(pt2(k)/avg -1.d0))
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element = exp(dt*(pt2(k)/avg - 1.d0))
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element = min(2.0d0 , element)
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element = max(0.5d0 , element)
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memo_pt2(k,i_iter) = element
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pt2_match_weight(k) *= product(memo_pt2(k,:))
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pt2_match_weight(k) *= element
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enddo
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avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
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do k=1,N_st
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element = exp(dt*(variance(k)/avg -1.d0))
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element = min(2.0d0 , element)
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element = max(0.5d0 , element)
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memo_variance(k,i_iter) = element
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variance_match_weight(k) *= product(memo_variance(k,:))
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variance_match_weight(k) *= element
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enddo
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if (N_det < 100) then
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@ -4,7 +4,7 @@ subroutine run_slave_cipsi
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! Helper program for distributed parallelism
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END_DOC
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call omp_set_nested(.false.)
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call omp_set_max_active_levels(1)
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distributed_davidson = .False.
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read_wf = .False.
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SOFT_TOUCH read_wf distributed_davidson
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@ -171,9 +171,9 @@ subroutine run_slave_main
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call write_double(6,(t1-t0),'Broadcast time')
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!---
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call omp_set_nested(.True.)
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call omp_set_max_active_levels(8)
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call davidson_slave_tcp(0)
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call omp_set_nested(.False.)
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call omp_set_max_active_levels(1)
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print *, mpi_rank, ': Davidson done'
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!---
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@ -699,9 +699,14 @@ BEGIN_PROVIDER [ integer, dominant_cfg, (N_states) ]
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! Configuration of the determinants with the largest weight, for each state
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END_DOC
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integer :: k
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do k=1,N_states
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dominant_cfg(k) = det_to_configuration(dominant_det(k))
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enddo
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dominant_cfg(1) = det_to_configuration(dominant_det(1))
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if (N_det < N_states) then
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dominant_cfg(:) = dominant_cfg(1)
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else
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do k=1,N_states
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dominant_cfg(k) = det_to_configuration(dominant_det(k))
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enddo
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endif
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END_PROVIDER
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