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Corrected norm in MRCC

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This commit is contained in:
Anthony Scemama 2016-07-13 01:10:36 +02:00
parent 862883cbde
commit 0c30dc29d3
3 changed files with 15 additions and 12 deletions
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2
config/ifort.cfg
View File

@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
# #
[OPT] [OPT]
FC : -traceback FC : -traceback
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g FCFLAGS : -xHost -O2 -ip -ftz -g
# Profiling flags # Profiling flags
################# #################

2
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -699,7 +699,7 @@ BEGIN_PROVIDER [ double precision, dIj_unique, (hh_shortcut(hh_shortcut(0)+1)-1,
end do end do
t = (1d0 / norm_cas - 1d0) / t t = (1d0 - norm_cas ) / t
x_new = x_new * sqrt(t) x_new = x_new * sqrt(t)
do j=1, size(X) do j=1, size(X)

23
src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f
View File

@ -34,25 +34,25 @@ subroutine push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value,
rc = f77_zmq_send( zmq_socket_push, n_integrals, 4, ZMQ_SNDMORE) rc = f77_zmq_send( zmq_socket_push, n_integrals, 4, ZMQ_SNDMORE)
if (rc /= 4) then if (rc /= 4) then
print *, irp_here, 'f77_zmq_send( zmq_socket_push, n_integrals, 4, ZMQ_SNDMORE)' print *, irp_here, ': f77_zmq_send( zmq_socket_push, n_integrals, 4, ZMQ_SNDMORE)'
stop 'error' stop 'error'
endif endif
rc = f77_zmq_send( zmq_socket_push, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE) rc = f77_zmq_send( zmq_socket_push, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE)
if (rc /= key_kind*n_integrals) then if (rc /= key_kind*n_integrals) then
print *, irp_here, 'f77_zmq_send( zmq_socket_push, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE)' print *, irp_here, ': f77_zmq_send( zmq_socket_push, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE)'
stop 'error' stop 'error'
endif endif
rc = f77_zmq_send( zmq_socket_push, buffer_value, integral_kind*n_integrals, ZMQ_SNDMORE) rc = f77_zmq_send( zmq_socket_push, buffer_value, integral_kind*n_integrals, ZMQ_SNDMORE)
if (rc /= integral_kind*n_integrals) then if (rc /= integral_kind*n_integrals) then
print *, irp_here, 'f77_zmq_send( zmq_socket_push, buffer_value, integral_kind*n_integrals, 0)' print *, irp_here, ': f77_zmq_send( zmq_socket_push, buffer_value, integral_kind*n_integrals, 0)'
stop 'error' stop 'error'
endif endif
rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0) rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
if (rc /= 4) then if (rc /= 4) then
print *, irp_here, 'f77_zmq_send( zmq_socket_push, task_id, 4, 0)' print *, irp_here, ': f77_zmq_send( zmq_socket_push, task_id, 4, 0)'
stop 'error' stop 'error'
endif endif
@ -60,7 +60,7 @@ subroutine push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value,
! integer :: idummy ! integer :: idummy
! rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) ! rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0)
! if (rc /= 4) then ! if (rc /= 4) then
! print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)' ! print *, irp_here, ': f77_zmq_send( zmq_socket_push, idummy, 4, 0)'
! stop 'error' ! stop 'error'
! endif ! endif
end end
@ -138,7 +138,7 @@ subroutine pull_integrals(zmq_socket_pull, n_integrals, buffer_i, buffer_value,
return return
endif endif
if (rc /= 4) then if (rc /= 4) then
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0)' print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0)'
stop 'error' stop 'error'
endif endif
@ -146,19 +146,20 @@ subroutine pull_integrals(zmq_socket_pull, n_integrals, buffer_i, buffer_value,
rc = f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0) rc = f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0)
if (rc /= key_kind*n_integrals) then if (rc /= key_kind*n_integrals) then
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0)' print *, rc, key_kind, n_integrals
print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0)'
stop 'error' stop 'error'
endif endif
rc = f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0) rc = f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0)
if (rc /= integral_kind*n_integrals) then if (rc /= integral_kind*n_integrals) then
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0)' print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0)'
stop 'error' stop 'error'
endif endif
rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0) rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
if (rc /= 4) then if (rc /= 4) then
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)' print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)'
stop 'error' stop 'error'
endif endif
@ -167,7 +168,7 @@ subroutine pull_integrals(zmq_socket_pull, n_integrals, buffer_i, buffer_value,
! Activate if zmq_socket_pull is a REP ! Activate if zmq_socket_pull is a REP
! rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0) ! rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0)
! if (rc /= 4) then ! if (rc /= 4) then
! print *, irp_here, ' f77_zmq_send (zmq_socket_pull,...' ! print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...'
! stop 'error' ! stop 'error'
! endif ! endif
@ -207,7 +208,9 @@ subroutine ao_bielec_integrals_in_map_collector
do while (more == 1) do while (more == 1)
call pull_integrals(zmq_socket_pull, n_integrals, buffer_i, buffer_value, task_id) call pull_integrals(zmq_socket_pull, n_integrals, buffer_i, buffer_value, task_id)
if (n_integrals >= 0) then if (n_integrals >= 0) then
call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value) call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value)
accu += n_integrals accu += n_integrals
if (task_id /= 0) then if (task_id /= 0) then