mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-26 06:22:04 +02:00
Merge branch 'dev' into csf
This commit is contained in:
commit
0704eb3091
8
configure
vendored
8
configure
vendored
|
|
@ -319,8 +319,8 @@ EOF
|
|||
rm ${QP_ROOT}/external/opam_installer.sh
|
||||
# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
|
||||
#
|
||||
# opam switch create ocaml-base-compiler.4.10.0
|
||||
opam init --verbose --yes --compiler=4.10.0 --disable-sandboxing
|
||||
# opam switch create ocaml-base-compiler.4.11.1
|
||||
opam init --verbose --yes --compiler=4.11.1 --disable-sandboxing
|
||||
|
||||
eval $(opam env)
|
||||
opam install -y ${OCAML_PACKAGES} || exit 1
|
||||
|
|
@ -339,9 +339,9 @@ EOF
|
|||
EOF
|
||||
rm ${QP_ROOT}/external/opam_installer.sh
|
||||
# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
|
||||
# opam switch create ocaml-base-compiler.4.10.0 || exit 1
|
||||
# opam switch create ocaml-base-compiler.4.11.1 || exit 1
|
||||
|
||||
opam init --verbose --yes --compiler=4.10.0 --disable-sandboxing
|
||||
opam init --verbose --yes --compiler=4.11.1 --disable-sandboxing
|
||||
eval $(opam env)
|
||||
execute << EOF
|
||||
opam install -y \${OCAML_PACKAGES} || exit 1
|
||||
|
|
|
|||
|
|
@ -352,9 +352,9 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
|
|||
|
||||
state_average_weight(:) = state_average_weight_save(:)
|
||||
TOUCH state_average_weight
|
||||
call update_pt2_and_variance_weights(pt2_data, N_states)
|
||||
endif
|
||||
|
||||
call update_pt2_and_variance_weights(pt2_data, N_states)
|
||||
|
||||
end subroutine
|
||||
|
||||
|
|
|
|||
|
|
@ -653,7 +653,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
|||
do_cycle = .True.
|
||||
do k=1,N_dominant_dets_of_cfgs
|
||||
call get_excitation_degree(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int)
|
||||
do_cycle = do_cycle .and. (degree > excitation_alpha_max)
|
||||
do_cycle = do_cycle .and. (degree > excitation_alpha_max)
|
||||
enddo
|
||||
if (do_cycle) cycle
|
||||
endif
|
||||
|
|
@ -663,7 +663,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
|||
do_cycle = .True.
|
||||
do k=1,N_dominant_dets_of_cfgs
|
||||
call get_excitation_degree(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int)
|
||||
do_cycle = do_cycle .and. (degree > excitation_beta_max)
|
||||
do_cycle = do_cycle .and. (degree > excitation_beta_max)
|
||||
enddo
|
||||
if (do_cycle) cycle
|
||||
endif
|
||||
|
|
|
|||
|
|
@ -33,43 +33,27 @@ subroutine update_pt2_and_variance_weights(pt2_data, N_st)
|
|||
|
||||
double precision :: avg, element, dt, x
|
||||
integer :: k
|
||||
integer, save :: i_iter=0
|
||||
integer, parameter :: i_itermax = 1
|
||||
double precision, allocatable, save :: memo_variance(:,:), memo_pt2(:,:)
|
||||
|
||||
pt2(:) = pt2_data % pt2(:)
|
||||
variance(:) = pt2_data % variance(:)
|
||||
|
||||
if (i_iter == 0) then
|
||||
allocate(memo_variance(N_st,i_itermax), memo_pt2(N_st,i_itermax))
|
||||
memo_pt2(:,:) = 1.d0
|
||||
memo_variance(:,:) = 1.d0
|
||||
endif
|
||||
avg = sum(pt2(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
|
||||
|
||||
i_iter = i_iter+1
|
||||
if (i_iter > i_itermax) then
|
||||
i_iter = 1
|
||||
endif
|
||||
|
||||
dt = 2.0d0
|
||||
|
||||
avg = sum(pt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero
|
||||
dt = 2.d0 !* selection_factor
|
||||
do k=1,N_st
|
||||
element = exp(dt*(pt2(k)/avg -1.d0))
|
||||
element = exp(dt*(pt2(k)/avg - 1.d0))
|
||||
element = min(2.0d0 , element)
|
||||
element = max(0.5d0 , element)
|
||||
memo_pt2(k,i_iter) = element
|
||||
pt2_match_weight(k) *= product(memo_pt2(k,:))
|
||||
pt2_match_weight(k) *= element
|
||||
enddo
|
||||
|
||||
|
||||
avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
|
||||
|
||||
do k=1,N_st
|
||||
element = exp(dt*(variance(k)/avg -1.d0))
|
||||
element = min(2.0d0 , element)
|
||||
element = max(0.5d0 , element)
|
||||
memo_variance(k,i_iter) = element
|
||||
variance_match_weight(k) *= product(memo_variance(k,:))
|
||||
variance_match_weight(k) *= element
|
||||
enddo
|
||||
|
||||
if (N_det < 100) then
|
||||
|
|
|
|||
|
|
@ -4,7 +4,7 @@ subroutine run_slave_cipsi
|
|||
! Helper program for distributed parallelism
|
||||
END_DOC
|
||||
|
||||
call omp_set_nested(.false.)
|
||||
call omp_set_max_active_levels(1)
|
||||
distributed_davidson = .False.
|
||||
read_wf = .False.
|
||||
SOFT_TOUCH read_wf distributed_davidson
|
||||
|
|
@ -171,9 +171,9 @@ subroutine run_slave_main
|
|||
call write_double(6,(t1-t0),'Broadcast time')
|
||||
|
||||
!---
|
||||
call omp_set_nested(.True.)
|
||||
call omp_set_max_active_levels(8)
|
||||
call davidson_slave_tcp(0)
|
||||
call omp_set_nested(.False.)
|
||||
call omp_set_max_active_levels(1)
|
||||
print *, mpi_rank, ': Davidson done'
|
||||
!---
|
||||
|
||||
|
|
|
|||
|
|
@ -699,9 +699,14 @@ BEGIN_PROVIDER [ integer, dominant_cfg, (N_states) ]
|
|||
! Configuration of the determinants with the largest weight, for each state
|
||||
END_DOC
|
||||
integer :: k
|
||||
do k=1,N_states
|
||||
dominant_cfg(k) = det_to_configuration(dominant_det(k))
|
||||
enddo
|
||||
dominant_cfg(1) = det_to_configuration(dominant_det(1))
|
||||
if (N_det < N_states) then
|
||||
dominant_cfg(:) = dominant_cfg(1)
|
||||
else
|
||||
do k=1,N_states
|
||||
dominant_cfg(k) = det_to_configuration(dominant_det(k))
|
||||
enddo
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user