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New selection scheme with SA, variance and rPT2

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This commit is contained in:
Anthony Scemama 2019-12-17 10:54:03 +01:00
parent a459a4ff45
commit 0b2fe07290
3 changed files with 13 additions and 17 deletions
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16
src/cipsi/selection.irp.f
View File

@ -114,9 +114,15 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
print *, '# var weight ', real(variance_match_weight(:),4)
case (6)
print *, 'Using CI coefficient weight in selection'
print *, 'Using CI coefficient-based selection'
selection_weight(1:N_states) = c0_weight(1:N_states)
case (7)
print *, 'Input weights multiplied by variance- and pt2-matching'
selection_weight(1:N_states) = c0_weight(1:N_states) * sqrt(variance_match_weight(1:N_states) * pt2_match_weight(1:N_states)) * state_average_weight(1:N_states)
print *, '# PT2 weight ', real(pt2_match_weight(:),4)
print *, '# var weight ', real(variance_match_weight(:),4)
end select
print *, '# Total weight ', real(selection_weight(:),4)
@ -784,10 +790,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
select case (weight_selection)
case(0:4)
! Energy selection
w = w + e_pert * selection_weight(istate)
case(5)
! Variance selection
w = w - alpha_h_psi * alpha_h_psi * selection_weight(istate)
@ -795,6 +797,10 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
case(6)
w = w - coef * coef * selection_weight(istate)
case(default)
! Energy selection
w = w + e_pert * selection_weight(istate)
end select
end do

2
src/determinants/EZFIO.cfg
View File

@ -42,7 +42,7 @@ default: 2
[weight_selection]
type: integer
doc: Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: rPT2 matching, 3: variance matching, 4: variance and rPT2 matching, 5: variance minimization and matching, 6: CI coefficients
doc: Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: rPT2 matching, 3: variance matching, 4: variance and rPT2 matching, 5: variance minimization and matching, 6: CI coefficients 7: input state-average multiplied by variance and rPT2 matching
interface: ezfio,provider,ocaml
default: 2

12
src/zmq/utils.irp.f
View File

@ -241,12 +241,7 @@ IRP_ENDIF
stop 'Unable to set ZMQ_LINGER on pull socket'
endif
! rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVBUF,100000000,4)
! if (rc /= 0) then
! stop 'Unable to set ZMQ_RCVBUF on pull socket'
! endif
rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,50,4)
rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,10,4)
if (rc /= 0) then
stop 'Unable to set ZMQ_RCVHWM on pull socket'
endif
@ -326,11 +321,6 @@ IRP_ENDIF
stop 'Unable to set ZMQ_SNDHWM on push socket'
endif
! rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDBUF,100000000,4)
! if (rc /= 0) then
! stop 'Unable to set ZMQ_SNDBUF on push socket'
! endif
rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_IMMEDIATE,1,4)
if (rc /= 0) then
stop 'Unable to set ZMQ_IMMEDIATE on push socket'