LCPQ
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qp2
mirror of https://github.com/QuantumPackage/qp2.git
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Merge branch 'master' into dev

This commit is contained in:
Anthony Scemama 2019-07-09 17:15:41 +02:00
parent e0b06889c8 a6c95879de
commit d9a88399d1
9 changed files with 80 additions and 40 deletions
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10
docs/source/research.bib
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@ -1,4 +1,14 @@
%%% ARXIV TO BE UPDATED %%%
@article{Giner2019Jul,
author = {Giner, Emmanuel and Scemama, Anthony and Toulouse, Julien and Loos, Pierre-Fran{\ifmmode\mbox{\c{c}}\else\c{c}\fi}ois},
title = {{Chemically Accurate Excitation Energies With Small Basis Sets}},
journal = {arXiv},
year = {2019},
month = {Jul},
eprint = {1907.01245},
url = {https://arxiv.org/abs/1907.01245}
}
@article{Dash2019May,
author = {Dash, Monika and Feldt, Jonas and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia},
title = {{Excited states with selected CI-QMC: chemically accurate excitation energies and geometries}},

2
src/cipsi/run_pt2_slave.irp.f
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@ -148,7 +148,7 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
integer, external :: disconnect_from_taskserver
do i=1,300
if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) /= -2) exit
call sleep(1)
call usleep(500)
print *, 'Retry disconnect...'
end do

72
src/cipsi/run_selection_slave.irp.f
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@ -74,7 +74,7 @@ subroutine run_selection_slave(thread,iproc,energy)
if(done .or. ctask == size(task_id)) then
do i=1, ctask
if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i)) == -1) then
call sleep(1)
call usleep(100)
if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i)) == -1) then
ctask = 0
done = .true.
@ -85,6 +85,7 @@ subroutine run_selection_slave(thread,iproc,energy)
if(ctask > 0) then
call sort_selection_buffer(buf)
! call merge_selection_buffers(buf,buf2)
print *, task_id(1), pt2(1), buf%cur, ctask
call push_selection_results(zmq_socket_push, pt2, variance, norm, buf, task_id(1), ctask)
! buf%mini = buf2%mini
pt2(:) = 0d0
@ -132,23 +133,24 @@ subroutine push_selection_results(zmq_socket_push, pt2, variance, norm, b, task_
print *, 'f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)'
endif
rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_states, ZMQ_SNDMORE)
if(rc /= 8*N_states) then
print *, 'f77_zmq_send( zmq_socket_push, pt2, 8*N_states, ZMQ_SNDMORE)'
endif
rc = f77_zmq_send( zmq_socket_push, variance, 8*N_states, ZMQ_SNDMORE)
if(rc /= 8*N_states) then
print *, 'f77_zmq_send( zmq_socket_push, variance, 8*N_states, ZMQ_SNDMORE)'
endif
rc = f77_zmq_send( zmq_socket_push, norm, 8*N_states, ZMQ_SNDMORE)
if(rc /= 8*N_states) then
print *, 'f77_zmq_send( zmq_socket_push, norm, 8*N_states, ZMQ_SNDMORE)'
endif
if (b%cur > 0) then
rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_states, ZMQ_SNDMORE)
if(rc /= 8*N_states) then
print *, 'f77_zmq_send( zmq_socket_push, pt2, 8*N_states, ZMQ_SNDMORE)'
endif
rc = f77_zmq_send( zmq_socket_push, variance, 8*N_states, ZMQ_SNDMORE)
if(rc /= 8*N_states) then
print *, 'f77_zmq_send( zmq_socket_push, variance, 8*N_states, ZMQ_SNDMORE)'
endif
rc = f77_zmq_send( zmq_socket_push, norm, 8*N_states, ZMQ_SNDMORE)
if(rc /= 8*N_states) then
print *, 'f77_zmq_send( zmq_socket_push, norm, 8*N_states, ZMQ_SNDMORE)'
endif
rc = f77_zmq_send( zmq_socket_push, b%val(1), 8*b%cur, ZMQ_SNDMORE)
if(rc /= 8*b%cur) then
print *, 'f77_zmq_send( zmq_socket_push, b%val(1), 8*b%cur, ZMQ_SNDMORE)'
@ -203,22 +205,26 @@ subroutine pull_selection_results(zmq_socket_pull, pt2, variance, norm, val, det
print *, 'f77_zmq_recv( zmq_socket_pull, N, 4, 0)'
endif
pt2(:) = 0.d0
variance(:) = 0.d0
norm(:) = 0.d0
rc = f77_zmq_recv( zmq_socket_pull, pt2, N_states*8, 0)
if(rc /= 8*N_states) then
print *, 'f77_zmq_recv( zmq_socket_pull, pt2, N_states*8, 0)'
endif
rc = f77_zmq_recv( zmq_socket_pull, variance, N_states*8, 0)
if(rc /= 8*N_states) then
print *, 'f77_zmq_recv( zmq_socket_pull, variance, N_states*8, 0)'
endif
rc = f77_zmq_recv( zmq_socket_pull, norm, N_states*8, 0)
if(rc /= 8*N_states) then
print *, 'f77_zmq_recv( zmq_socket_pull, norm, N_states*8, 0)'
endif
if (N>0) then
rc = f77_zmq_recv( zmq_socket_pull, pt2, N_states*8, 0)
if(rc /= 8*N_states) then
print *, 'f77_zmq_recv( zmq_socket_pull, pt2, N_states*8, 0)'
endif
rc = f77_zmq_recv( zmq_socket_pull, variance, N_states*8, 0)
if(rc /= 8*N_states) then
print *, 'f77_zmq_recv( zmq_socket_pull, variance, N_states*8, 0)'
endif
rc = f77_zmq_recv( zmq_socket_pull, norm, N_states*8, 0)
if(rc /= 8*N_states) then
print *, 'f77_zmq_recv( zmq_socket_pull, norm, N_states*8, 0)'
endif
rc = f77_zmq_recv( zmq_socket_pull, val(1), 8*N, 0)
if(rc /= 8*N) then
print *, 'f77_zmq_recv( zmq_socket_pull, val(1), 8*N, 0)'
@ -228,10 +234,6 @@ subroutine pull_selection_results(zmq_socket_pull, pt2, variance, norm, val, det
if(rc /= bit_kind*N_int*2*N) then
print *, 'f77_zmq_recv( zmq_socket_pull, det(1,1,1), bit_kind*N_int*2*N, 0)'
endif
else
pt2(:) = 0.d0
variance(:) = 0.d0
norm(:) = 0.d0
endif
rc = f77_zmq_recv( zmq_socket_pull, ntask, 4, 0)

2
src/cipsi/slave_cipsi.irp.f
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@ -63,7 +63,7 @@ subroutine run_slave_main
if (mpi_master) then
call wait_for_states(states,zmq_state,size(states))
if (zmq_state(1:64) == old_state(1:64)) then
call sleep(1)
call usleep(200)
cycle
else
old_state(1:64) = zmq_state(1:64)

2
src/ezfio_files/ezfio.irp.f
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@ -39,6 +39,8 @@ BEGIN_PROVIDER [ character*(128), ezfio_filename ]
write(command,*) 'echo 15 > /proc//'//trim(adjustl(pidc))//'/oom_adj'
call system(command)
PROVIDE file_lock
END_PROVIDER
BEGIN_PROVIDER [ character*(128), ezfio_work_dir ]

9
src/fci/pt2.irp.f
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@ -43,8 +43,13 @@ subroutine run
E_CI_before(:) = psi_energy(:) + nuclear_repulsion
relative_error=PT2_relative_error
call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
norm,0) ! Stochastic PT2
if (do_pt2) then
call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
norm,0) ! Stochastic PT2
else
call ZMQ_selection(0, pt2, variance, norm)
endif
do k=1,N_states
rpt2(k) = pt2(k)/(1.d0 + norm(k))
enddo

19
src/utils/c_functions.f90 Normal file
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@ -0,0 +1,19 @@
module c_functions
use iso_c_binding
interface
subroutine usleep_c(us) bind (C,name="usleep")
use iso_c_binding
integer(c_int), value :: us
end subroutine usleep_c
end interface
end module
subroutine usleep(us)
use c_functions
use iso_c_binding
implicit none
integer, intent(in) :: us
call usleep_c(int(us,c_int))
end

3
src/utils/memory.irp.f
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@ -15,6 +15,7 @@ BEGIN_PROVIDER [ integer, qp_max_mem ]
END_PROVIDER
subroutine resident_memory(value)
use c_functions
implicit none
BEGIN_DOC
! Returns the current used memory in gigabytes used by the current process.
@ -25,6 +26,8 @@ subroutine resident_memory(value)
double precision, intent(out) :: value
call omp_set_lock(file_lock)
call usleep(10)
value = 0.d0
iunit = getUnitAndOpen('/proc/self/status','r')
do

1
src/zmq/utils.irp.f
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@ -275,7 +275,6 @@ IRP_ENDIF
rc = f77_zmq_bind(new_zmq_pull_socket, zmq_socket_pull_tcp_address)
if (rc /= 0) then
icount = icount-1
! call sleep(3)
zmq_socket_pull_tcp_address = 'tcp://*:'//zmq_port(2+icount*100)//' '
zmq_socket_push_tcp_address = trim(qp_run_address)//':'//zmq_port(2+icount*100)//' '
else