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Merge lpqlx139:qp2 into dev

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Conflicts:
	src/zmq/utils.irp.f
This commit is contained in:
Anthony Scemama 2020-04-22 01:58:17 +02:00
commit ddb8f64829
4 changed files with 13 additions and 14 deletions
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8
src/cipsi/selection.irp.f
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@ -32,7 +32,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
double precision :: avg, rpt2(N_st), element, dt, x double precision :: avg, rpt2(N_st), element, dt, x
integer :: k integer :: k
integer, save :: i_iter=0 integer, save :: i_iter=0
integer, parameter :: i_itermax = 3 integer, parameter :: i_itermax = 1
double precision, allocatable, save :: memo_variance(:,:), memo_pt2(:,:) double precision, allocatable, save :: memo_variance(:,:), memo_pt2(:,:)
if (i_iter == 0) then if (i_iter == 0) then
@ -46,7 +46,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
i_iter = 1 i_iter = 1
endif endif
dt = 4.d0 dt = 0.5d0
do k=1,N_st do k=1,N_st
rpt2(k) = pt2(k)/(1.d0 + norm(k)) rpt2(k) = pt2(k)/(1.d0 + norm(k))
@ -58,7 +58,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
element = min(1.5d0 , element) element = min(1.5d0 , element)
element = max(0.5d0 , element) element = max(0.5d0 , element)
memo_pt2(k,i_iter) = element memo_pt2(k,i_iter) = element
pt2_match_weight(k) = product(memo_pt2(k,:)) pt2_match_weight(k) *= product(memo_pt2(k,:))
enddo enddo
avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
@ -67,7 +67,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
element = min(1.5d0 , element) element = min(1.5d0 , element)
element = max(0.5d0 , element) element = max(0.5d0 , element)
memo_variance(k,i_iter) = element memo_variance(k,i_iter) = element
variance_match_weight(k) = product(memo_variance(k,:)) variance_match_weight(k) *= product(memo_variance(k,:))
enddo enddo
threshold_davidson_pt2 = min(1.d-6, & threshold_davidson_pt2 = min(1.d-6, &

1
src/cipsi/selection_buffer.irp.f
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@ -198,7 +198,6 @@ subroutine make_selection_buffer_s2(b)
deallocate(b%det) deallocate(b%det)
print*,'n_d = ',n_d
call i8sort(bit_tmp,iorder,n_d) call i8sort(bit_tmp,iorder,n_d)
do i=1,n_d do i=1,n_d

2
src/determinants/prune_wf.irp.f
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@ -6,7 +6,7 @@ BEGIN_PROVIDER [ logical, pruned, (N_det) ]
pruned(:) = .False. pruned(:) = .False.
if (pruning == 0.d0) then if (pruning <= 0.d0) then
return return
endif endif

16
src/zmq/utils.irp.f
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@ -241,10 +241,10 @@ IRP_ENDIF
stop 'Unable to set ZMQ_LINGER on pull socket' stop 'Unable to set ZMQ_LINGER on pull socket'
endif endif
rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,10,4) ! rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,10,4)
if (rc /= 0) then ! if (rc /= 0) then
stop 'Unable to set ZMQ_RCVHWM on pull socket' ! stop 'Unable to set ZMQ_RCVHWM on pull socket'
endif ! endif
integer :: icount integer :: icount
@ -316,10 +316,10 @@ IRP_ENDIF
stop 'Unable to set ZMQ_LINGER on push socket' stop 'Unable to set ZMQ_LINGER on push socket'
endif endif
rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,1,4) ! rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,1,4)
if (rc /= 0) then ! if (rc /= 0) then
stop 'Unable to set ZMQ_SNDHWM on push socket' ! stop 'Unable to set ZMQ_SNDHWM on push socket'
endif ! endif
rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_IMMEDIATE,1,4) rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_IMMEDIATE,1,4)
if (rc /= 0) then if (rc /= 0) then