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mrcc_zmq updated for recent changes

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This commit is contained in:
Yann Garniron 2017-12-11 15:28:24 +01:00
parent 107c47218e
commit 7d0af98625
4 changed files with 15 additions and 104 deletions
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4
plugins/mrcepa0/dressing.irp.f
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@ -925,7 +925,6 @@ end
E_CI_before = mrcc_E0_denominator(1) + nuclear_repulsion
threshold_selectors = 1.d0
threshold_generators = 1d0
!errr = errr / 2d0
if(errr /= 0d0) then
errr = errr / 2d0 ! (-mrcc_E0_denominator(1) + mrcc_previous_E(1)) / 1d1
else
@ -934,7 +933,7 @@ end
relative_error = errr
print *, "RELATIVE ERROR", relative_error
call ZMQ_mrcc(E_CI_before, mrcc, delta_ij_mrcc_zmq, delta_ij_s2_mrcc_zmq, abs(relative_error))
!errr =
mrcc_previous_E(:) = mrcc_E0_denominator(:)
do i=N_det_non_ref,1,-1
delta_ii_mrcc_zmq(:,1) -= delta_ij_mrcc_zmq(:, i, 1) / psi_ref_coef(1,1) * psi_non_ref_coef(i, 1)
@ -950,7 +949,6 @@ END_PROVIDER
use bitmasks
implicit none
integer :: i, j, i_state
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
if(mrmode == 4) then
do i = 1, N_det_ref

2
plugins/mrcepa0/dressing_slave.irp.f
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@ -516,7 +516,7 @@ end
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
integer :: KKsize = 1000000
integer, external :: add_task_to_taskserver
call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'mrsc2')

80
plugins/mrcepa0/ezfio_interface.irp.f
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@ -1,80 +0,0 @@
! DO NOT MODIFY BY HAND
! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
! from file /home/garniron/quantum_package/src/mrcepa0/EZFIO.cfg
BEGIN_PROVIDER [ logical, perturbative_triples ]
implicit none
BEGIN_DOC
! Compute perturbative contribution of the Triples
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_mrcepa0_perturbative_triples(has)
if (has) then
call ezfio_get_mrcepa0_perturbative_triples(perturbative_triples)
else
print *, 'mrcepa0/perturbative_triples not found in EZFIO file'
stop 1
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, thresh_dressed_ci ]
implicit none
BEGIN_DOC
! Threshold on the convergence of the dressed CI energy
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_mrcepa0_thresh_dressed_ci(has)
if (has) then
call ezfio_get_mrcepa0_thresh_dressed_ci(thresh_dressed_ci)
else
print *, 'mrcepa0/thresh_dressed_ci not found in EZFIO file'
stop 1
endif
END_PROVIDER
BEGIN_PROVIDER [ integer, n_it_max_dressed_ci ]
implicit none
BEGIN_DOC
! Maximum number of dressed CI iterations
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_mrcepa0_n_it_max_dressed_ci(has)
if (has) then
call ezfio_get_mrcepa0_n_it_max_dressed_ci(n_it_max_dressed_ci)
else
print *, 'mrcepa0/n_it_max_dressed_ci not found in EZFIO file'
stop 1
endif
END_PROVIDER
BEGIN_PROVIDER [ integer, lambda_type ]
implicit none
BEGIN_DOC
! lambda type
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_mrcepa0_lambda_type(has)
if (has) then
call ezfio_get_mrcepa0_lambda_type(lambda_type)
else
print *, 'mrcepa0/lambda_type not found in EZFIO file'
stop 1
endif
END_PROVIDER

33
plugins/mrcepa0/mrcc_stoch_routines.irp.f
View File

@ -5,7 +5,7 @@ END_PROVIDER
subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
use dress_types
!use dress_types
use f77_zmq
implicit none
@ -24,14 +24,14 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
double precision, external :: omp_get_wtime
double precision :: time
double precision :: w(N_states)
double precision :: w!(N_states)
integer, external :: add_task_to_taskserver
provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral mrcc_weight psi_selectors
w(:) = 0.d0
w(mrcc_stoch_istate) = 1.d0
w = 0.d0
w = 1.d0
call update_psi_average_norm_contrib(w)
@ -48,7 +48,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
integer, external :: zmq_put_N_det_generators
integer, external :: zmq_put_N_det_selectors
integer, external :: zmq_put_dvector
integer, external :: zmq_set_running
if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
stop 'Unable to put psi on ZMQ server'
endif
@ -98,7 +98,6 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
stop 'Unable to add task to task server'
endif
endif
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
print *, irp_here, ': Failed in zmq_set_running'
endif
@ -107,7 +106,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
!$OMP PRIVATE(i)
i = omp_get_thread_num()
if (i==0) then
call mrcc_collector(zmq_socket_pull,E(mrcc_stoch_istate), relative_error, delta, delta_s2, mrcc)
call mrcc_collector(zmq_socket_pull,E, relative_error, delta, delta_s2, mrcc)
else
call mrcc_slave_inproc(i)
@ -152,7 +151,7 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer(ZMQ_PTR), external :: new_zmq_pull_socket
integer(ZMQ_PTR) :: zmq_socket_pull
!integer(ZMQ_PTR) :: zmq_socket_pull
integer :: more
integer :: i, j, k, i_state, N, ntask
@ -167,6 +166,8 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
logical, allocatable :: actually_computed(:)
integer :: total_computed
delta = 0d0
delta_s2 = 0d0
allocate(delta_det(N_states, N_det_non_ref, 0:comb_teeth+1, 2))
allocate(cp(N_states, N_det_non_ref, N_cp, 2), mrcc_detail(N_states, N_det_generators))
allocate(delta_loc(N_states, N_det_non_ref, 2))
@ -191,7 +192,7 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
actually_computed = .false.
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
zmq_socket_pull = new_zmq_pull_socket()
!zmq_socket_pull = new_zmq_pull_socket()
allocate(task_id(N_det_generators), ind(1))
more = 1
if (time0 < 0.d0) then
@ -225,7 +226,7 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
toothMwen = tooth_of_det(ind(i))
fracted = (toothMwen /= 0)
if(fracted) fracted = (ind(i) == first_det_of_teeth(toothMwen))
if(fracted) then
delta_det(:,:,toothMwen-1, 1) += delta_loc(:,:,1) * (1d0-fractage(toothMwen))
delta_det(:,:,toothMwen-1, 2) += delta_loc(:,:,2) * (1d0-fractage(toothMwen))
@ -262,7 +263,6 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
do i=2,N_det_generators
if(.not. actually_computed(mrcc_jobs(i))) then
print *, "first not comp", i
cur_cp = done_cp_at(i-1)
exit
end if
@ -303,7 +303,6 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
print *, irp_here, ': Error in sending abort signal (2)'
endif
endif
else
if (cur_cp > old_cur_cp) then
old_cur_cp = cur_cp
@ -316,7 +315,6 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
end do pullLoop
if(total_computed == N_det_generators) then
print *, "TOTALLY COMPUTED"
delta = 0d0
delta_s2 = 0d0
do i=comb_teeth+1,0,-1
@ -325,22 +323,17 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
end do
else
delta = cp(:,:,cur_cp,1)
delta_s2 = cp(:,:,cur_cp,2)
do i=cp_first_tooth(cur_cp)-1,0,-1
delta += delta_det(:,:,i,1)
delta_s2 += delta_det(:,:,i,2)
end do
end if
mrcc(1) = E
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_pull_socket(zmq_socket_pull)
!call end_zmq_pull_socket(zmq_socket_pull)
end subroutine