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Save wavefunction in CISD

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This commit is contained in:
Anthony Scemama 2015-12-01 23:07:29 +01:00
commit 199d7ae0d8
23 changed files with 644 additions and 139 deletions
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1
install/scripts/install_f77zmq.sh
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@ -15,6 +15,7 @@ function _install()
make -j 8 || exit 1
mv libf77zmq.a "${QP_ROOT}"/lib || exit 1
mv libf77zmq.so "${QP_ROOT}"/lib || exit 1
cp f77_zmq.h "${QP_ROOT}"/src/ZMQ/
cd -
return 0
}

10
plugins/CASSCF/EZFIO.cfg Normal file
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@ -0,0 +1,10 @@
[energy]
type: double precision
doc: "Calculated CAS-SCF energy"
interface: ezfio
[energy_pt2]
type: double precision
doc: "Calculated selected CAS-SCF energy with PT2 correction"
interface: ezfio

39
plugins/CASSCF/H_apply.irp.f Normal file
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@ -0,0 +1,39 @@
use bitmasks
BEGIN_SHELL [ /usr/bin/env python ]
from generate_h_apply import *
s = H_apply("CAS_SD")
print s
s = H_apply("CAS_SD_selected_no_skip")
s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip()
print s
s = H_apply("CAS_SD_selected")
s.set_selection_pt2("epstein_nesbet_2x2")
print s
s = H_apply("CAS_SD_PT2")
s.set_perturbation("epstein_nesbet_2x2")
print s
s = H_apply("CAS_S",do_double_exc=False)
print s
s = H_apply("CAS_S_selected_no_skip",do_double_exc=False)
s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip()
print s
s = H_apply("CAS_S_selected",do_double_exc=False)
s.set_selection_pt2("epstein_nesbet_2x2")
print s
s = H_apply("CAS_S_PT2",do_double_exc=False)
s.set_perturbation("epstein_nesbet_2x2")
print s
END_SHELL

1
plugins/CASSCF/NEEDED_CHILDREN_MODULES Normal file
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@ -0,0 +1 @@
Generators_CAS Perturbation Selectors_full

20
plugins/CASSCF/README.rst Normal file
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@ -0,0 +1,20 @@
======
CASSCF
======
This module is not a "real" CAS-SCF. It is an orbital optimization step done by :
1) Doing the CAS+SD
2) Taking one-electron density matrix
3) Cancelling all active-active rotations
4) Finding the order which matches with the input MOs
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.

220
plugins/CASSCF/casscf.irp.f Normal file
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@ -0,0 +1,220 @@
program casscf
implicit none
BEGIN_DOC
! Optimize MOs and CI coefficients of the CAS
END_DOC
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
integer(bit_kind), allocatable :: generators_bitmask_save(:,:,:,:)
integer :: degree, N_generators_bitmask_save, N_det_ci
double precision :: E_old, E_CI
double precision :: selection_criterion_save, selection_criterion_min_save
integer :: N_det_old
integer :: i, j, k, l
integer :: i_bit, j_bit, i_int, j_int
integer(bit_kind), allocatable :: bit_tmp(:), cas_bm(:)
character*(64) :: label
allocate( pt2(N_states), norm_pert(N_states),H_pert_diag(N_states) )
allocate( generators_bitmask_save(N_int,2,6,N_generators_bitmask) )
allocate( bit_tmp(N_int), cas_bm(N_int) )
PROVIDE N_det_cas
N_det_old = 0
pt2 = 1.d0
E_CI = 1.d0
E_old = 0.d0
diag_algorithm = "Lapack"
selection_criterion_save = selection_criterion
selection_criterion_min_save = selection_criterion_min
cas_bm = 0_bit_kind
do i=1,N_cas_bitmask
do j=1,N_int
cas_bm(j) = ior(cas_bm(j), cas_bitmask(j,1,i))
cas_bm(j) = ior(cas_bm(j), cas_bitmask(j,2,i))
enddo
enddo
! Save CAS-SD bitmask
generators_bitmask_save = generators_bitmask
N_generators_bitmask_save = N_generators_bitmask
! Set the CAS bitmask
do i=1,6
generators_bitmask(:,:,i,:) = cas_bitmask
enddo
N_generators_bitmask = N_cas_bitmask
SOFT_TOUCH generators_bitmask N_generators_bitmask
! If the number of dets already in the file is larger than the requested
! number of determinants, truncate the wf
if (N_det > N_det_max) then
call diagonalize_CI
call save_wavefunction
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = N_det_max
soft_touch N_det psi_det psi_coef
call diagonalize_CI
call save_wavefunction
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'PT2 = ', pt2
print *, 'E = ', CI_energy
print *, 'E+PT2 = ', CI_energy+pt2
print *, '-----'
endif
! Start MCSCF iteration
! CAS-CI
! ------
E_old = E_CI
! Reset the selection criterion
selection_criterion = selection_criterion_save
selection_criterion_min = selection_criterion_min_save
SOFT_TOUCH selection_criterion_min selection_criterion selection_criterion_factor
! Set the CAS bitmask
do i=1,6
generators_bitmask(:,:,i,:) = cas_bitmask
enddo
N_generators_bitmask = N_cas_bitmask
SOFT_TOUCH generators_bitmask N_generators_bitmask
do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_states))) > pt2_max)
N_det_old = N_det
call H_apply_CAS_SD_selected_no_skip(pt2, norm_pert, H_pert_diag, N_states)
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
if (N_det > N_det_max) then
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = N_det_max
soft_touch N_det psi_det psi_coef
endif
call diagonalize_CI
call save_wavefunction
print *, '======'
print *, 'CAS-CI'
print *, '======'
print *, ''
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'PT2 = ', pt2
print *, 'E(CAS) = ', CI_energy
print *, 'E(CAS)+PT2 = ', CI_energy+pt2
print *, '-----'
print *, ''
E_CI = sum(CI_energy(1:N_states)+pt2(1:N_states))/dble(N_states)
call ezfio_set_casscf_energy(CI_energy(1))
if (abort_all) then
exit
endif
if (N_det == N_det_old) then
exit
endif
enddo
! Super-CI
! --------
selection_criterion_min = 1.d-12
selection_criterion = 1.d-12
! Set the CAS bitmask
generators_bitmask = generators_bitmask_save
N_generators_bitmask = N_generators_bitmask_save
SOFT_TOUCH generators_bitmask N_generators_bitmask selection_criterion selection_criterion_min selection_criterion_factor
N_det_ci = N_det
call H_apply_CAS_SD_selected(pt2, norm_pert, H_pert_diag, N_states)
do i=1,mo_tot_num
i_int = ishft(i-1,-bit_kind_shift)+1
i_bit = j-ishft(i_int-1,bit_kind_shift)-1
bit_tmp(:) = 0_bit_kind
bit_tmp(i_int) = ibset(0_bit_kind,i_bit)
if (iand(bit_tmp(i_int), cas_bm(i_int)) == 0_bit_kind) then
! Not a CAS MO
cycle
endif
do j=1,mo_tot_num
if (j == i) then
cycle
endif
j_int = ishft(j-1,-bit_kind_shift)+1
j_bit = j-ishft(j_int-1,bit_kind_shift)-1
bit_tmp(:) = 0_bit_kind
bit_tmp(j_int) = ibset(0_bit_kind,j_bit)
if (iand(bit_tmp(j_int), cas_bm(j_int)) == 0_bit_kind) then
! Not a CAS MO
cycle
endif
! Now, both i and j are MOs of the CAS. De-couple them in the DM
one_body_dm_mo(i,j) = 0.d0
enddo
enddo
SOFT_TOUCH one_body_dm_mo
double precision :: mx, ov
double precision, allocatable :: mo_coef_old(:,:)
integer, allocatable :: iorder(:)
logical, allocatable :: selected(:)
allocate( mo_coef_old(size(mo_coef,1), size(mo_coef,2)), iorder(mo_tot_num), selected(mo_tot_num) )
mo_coef_old = mo_coef
label = "Canonical"
call mo_as_eigvectors_of_mo_matrix(one_body_dm_mo,size(one_body_dm_mo,1),size(one_body_dm_mo,2),label,-1)
selected = .False.
do j=1,mo_tot_num
mx = -1.d0
iorder(j) = j
do i=1,mo_tot_num
if (selected(i)) then
cycle
endif
ov = 0.d0
do l=1,ao_num
do k=1,ao_num
ov = ov + mo_coef_old(k,j) * ao_overlap(k,l) * mo_coef(l,i)
enddo
enddo
ov= dabs(ov)
if (ov > mx) then
mx = ov
iorder(j) = i
endif
enddo
selected( iorder(j) ) = .True.
enddo
mo_coef_old = mo_coef
do i=1,mo_tot_num
mo_coef(:,i) = mo_coef_old(:,iorder(i))
enddo
call save_mos
call write_double(6,E_CI,"Energy(CAS)")
deallocate( mo_coef_old )
deallocate( pt2, norm_pert,H_pert_diag )
deallocate( generators_bitmask_save )
deallocate( bit_tmp, cas_bm, iorder )
end

2
plugins/CISD_selected/cisd_selection.irp.f
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@ -41,8 +41,8 @@ program cisd
N_det = min(N_det,N_det_max)
touch N_det psi_det psi_coef
call diagonalize_CI
deallocate(pt2,norm_pert,H_pert_diag)
call save_wavefunction
call ezfio_set_cisd_selected_energy(CI_energy)
call ezfio_set_cisd_selected_energy_pt2(CI_energy+pt2)
deallocate(pt2,norm_pert,H_pert_diag)
end

1
plugins/QmcChem/save_for_qmcchem.irp.f
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@ -1,6 +1,7 @@
program save_for_qmc
read_wf = .True.
TOUCH read_wf
print *, "N_det = ", N_det
call write_spindeterminants
if (do_pseudo) then
call write_pseudopotential

6
scripts/compilation/qp_create_ninja.py
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@ -36,8 +36,8 @@ except ImportError:
from qp_path import QP_ROOT, QP_SRC, QP_EZFIO
LIB = "" # join(QP_ROOT, "lib", "rdtsc.o")
EZFIO_LIB = join(QP_ROOT, "lib", "libezfio.a")
ZMQ_LIB = join(QP_ROOT, "lib", "libzmq.a") + " " + join(QP_ROOT, "lib", "libf77zmq.a")
EZFIO_LIB = join(QP_ROOT, "lib", "libezfio_irp.a")
ZMQ_LIB = join(QP_ROOT, "lib", "libf77zmq.a") + " " + join(QP_ROOT, "lib", "libzmq.a") + " -lstdc++ -lrt"
ROOT_BUILD_NINJA = join(QP_ROOT, "config", "build.ninja")
header = r"""#
@ -262,7 +262,7 @@ def ninja_ezfio_rule():
l_flag = ["export {0}='${0}'".format(flag)
for flag in ["FC", "FCFLAGS", "IRPF90"]]
install_lib_ezfio = join(QP_ROOT, 'install', 'EZFIO', "lib", "libezfio.a")
install_lib_ezfio = join(QP_ROOT, 'install', 'EZFIO', "lib", "libezfio_irp.a")
l_cmd = ["cd {0}".format(QP_EZFIO)] + l_flag
l_cmd += ["rm -f make.config ; ninja && ln -sf {0} {1}".format(install_lib_ezfio, EZFIO_LIB)]

2
scripts/module/module_handler.py
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@ -88,7 +88,7 @@ def get_l_module_descendant(d_child, l_module):
except KeyError:
print >> sys.stderr, "Error: "
print >> sys.stderr, "`{0}` is not a submodule".format(module)
print >> sys.stderr, "Check the typo (orthograph, case, '/', etc.) "
print >> sys.stderr, "Check the typo (spelling, case, '/', etc.) "
sys.exit(1)
return list(set(l))

8
src/Bitmask/bitmasks.irp.f
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@ -262,13 +262,7 @@ END_PROVIDER
logical :: exists
integer :: j,i
integer :: i_hole,i_part,i_gen
PROVIDE ezfio_filename
!do j = 1, N_int
! inact_bitmask(j,1) = xor(generators_bitmask(j,1,1,1),cas_bitmask(j,1,1))
! inact_bitmask(j,2) = xor(generators_bitmask(j,2,1,1),cas_bitmask(j,2,1))
! virt_bitmask(j,1) = xor(generators_bitmask(j,1,2,1),cas_bitmask(j,1,1))
! virt_bitmask(j,2) = xor(generators_bitmask(j,2,2,1),cas_bitmask(j,2,1))
!enddo
n_inact_orb = 0
n_virt_orb = 0
if(N_generators_bitmask == 1)then

2
src/Integrals_Bielec/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Pseudo Bitmask
Pseudo Bitmask ZMQ

209
src/Integrals_Bielec/ao_bi_integrals.irp.f
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@ -301,7 +301,7 @@ subroutine compute_ao_bielec_integrals(j,k,l,sze,buffer_value)
double precision :: thresh
thresh = ao_integrals_threshold
integer :: n_centers, i
integer :: i
if (ao_overlap_abs(j,l) < thresh) then
buffer_value = 0._integral_kind
@ -329,6 +329,7 @@ end
BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
implicit none
use f77_zmq
use map_module
BEGIN_DOC
! Map of Atomic integrals
@ -345,9 +346,8 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
integer(key_kind),allocatable :: buffer_i(:)
integer,parameter :: size_buffer = 1024*64
real(integral_kind),allocatable :: buffer_value(:)
integer(omp_lock_kind) :: lock
integer :: n_integrals, n_centers, thread_num
integer :: n_integrals, rc
integer :: jl_pairs(2,ao_num*(ao_num+1)/2), kk, m, j1, i1, lmax
integral = ao_bielec_integral(1,1,1,1)
@ -363,120 +363,61 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
endif
endif
kk=1
do l = 1, ao_num ! r2
do j = 1, l ! r2
jl_pairs(1,kk) = j
jl_pairs(2,kk) = l
kk += 1
enddo
enddo
PROVIDE progress_bar
call omp_init_lock(lock)
lmax = ao_num*(ao_num+1)/2
print*, 'Providing the AO integrals'
call wall_time(wall_0)
call wall_time(wall_1)
call cpu_time(cpu_1)
call start_progress(lmax,'AO integrals (MB)',0.d0)
!$OMP PARALLEL PRIVATE(i,j,k,l,kk, &
!$OMP integral,buffer_i,buffer_value,n_integrals, &
!$OMP cpu_2,wall_2,i1,j1,thread_num) &
!$OMP DEFAULT(NONE) &
!$OMP SHARED (ao_num, jl_pairs, ao_integrals_map,thresh, &
!$OMP cpu_1,wall_1,lock, lmax,n_centers,ao_nucl, &
!$OMP ao_overlap_abs,ao_overlap,abort_here, &
!$OMP wall_0,progress_bar,progress_value, &
!$OMP ao_bielec_integral_schwartz)
allocate(buffer_i(size_buffer))
allocate(buffer_value(size_buffer))
n_integrals = 0
!$ thread_num = omp_get_thread_num()
integer(ZMQ_PTR) :: zmq_socket_rep_inproc, zmq_socket_push_inproc
zmq_socket_rep_inproc = f77_zmq_socket(zmq_context, ZMQ_REP)
rc = f77_zmq_bind(zmq_socket_rep_inproc, 'inproc://req_rep')
if (rc /= 0) then
stop 'Unable to connect zmq_socket_rep_inproc'
endif
!$OMP DO SCHEDULE(dynamic)
do kk=1,lmax
IRP_IF COARRAY
if (mod(kk-this_image(),num_images()) /= 0) then
cycle
endif
IRP_ENDIF
if (abort_here) then
cycle
endif
if (thread_num == 0) then
progress_bar(1) = kk
endif
j = jl_pairs(1,kk)
l = jl_pairs(2,kk)
j1 = j+ishft(l*l-l,-1)
if (ao_overlap_abs(j,l) < thresh) then
cycle
endif
do k = 1, ao_num ! r1
i1 = ishft(k*k-k,-1)
if (i1 > j1) then
exit
endif
do i = 1, k
i1 += 1
if (i1 > j1) then
exit
endif
if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then
cycle
endif
if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thresh ) then
cycle
endif
!DIR$ FORCEINLINE
integral = ao_bielec_integral(i,k,j,l)
if (abs(integral) < thresh) then
cycle
endif
n_integrals += 1
!DIR$ FORCEINLINE
call bielec_integrals_index(i,j,k,l,buffer_i(n_integrals))
buffer_value(n_integrals) = integral
if (n_integrals > 1024 ) then
if (omp_test_lock(lock)) then
call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value)
n_integrals = 0
call omp_unset_lock(lock)
endif
endif
if (n_integrals == size(buffer_i)) then
call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value)
n_integrals = 0
endif
integer(ZMQ_PTR) :: thread(0:nproc)
external :: ao_bielec_integrals_in_map_slave, ao_bielec_integrals_in_map_collector
rc = pthread_create( thread(0), ao_bielec_integrals_in_map_collector )
! Create client threads
do i=1,nproc
rc = pthread_create( thread(i), ao_bielec_integrals_in_map_slave )
enddo
enddo
call wall_time(wall_2)
if (thread_num == 0) then
if (wall_2 - wall_0 > 1.d0) then
wall_0 = wall_2
print*, 100.*float(kk)/float(lmax), '% in ', &
wall_2-wall_1, 's', map_mb(ao_integrals_map) ,'MB'
progress_value = dble(map_mb(ao_integrals_map))
endif
endif
character*(64) :: message_string
do l = ao_num, 1, -1
rc = f77_zmq_recv( zmq_socket_rep_inproc, message_string, 64, 0)
print *, l
! TODO : error handling
ASSERT (rc >= 0)
ASSERT (message == 'get_ao_integrals')
rc = f77_zmq_send( zmq_socket_rep_inproc, l, 4, 0)
enddo
!$OMP END DO NOWAIT
call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value)
deallocate(buffer_i)
deallocate(buffer_value)
!$OMP END PARALLEL
call omp_destroy_lock(lock)
call stop_progress
if (abort_here) then
stop 'Aborting in AO integrals calculation'
do i=1,nproc
rc = f77_zmq_recv( zmq_socket_rep_inproc, message_string, 64, 0)
! TODO : error handling
ASSERT (rc >= 0)
ASSERT (message == 'get_ao_integrals')
rc = f77_zmq_send( zmq_socket_rep_inproc, 0, 4, 0)
enddo
! TODO terminer thread(0)
rc = f77_zmq_unbind(zmq_socket_rep_inproc, 'inproc://req_rep')
do i=1,nproc
rc = pthread_join( thread(i) )
enddo
zmq_socket_push_inproc = f77_zmq_socket(zmq_context, ZMQ_PUSH)
rc = f77_zmq_connect(zmq_socket_push_inproc, 'inproc://push_pull')
if (rc /= 0) then
stop 'Unable to connect zmq_socket_push_inproc'
endif
IRP_IF COARRAY
print*, 'Communicating the map'
call communicate_ao_integrals()
IRP_ENDIF COARRAY
rc = f77_zmq_send( zmq_socket_push_inproc, -1, 4, ZMQ_SNDMORE)
rc = f77_zmq_send( zmq_socket_push_inproc, 0_key_kind, key_kind, ZMQ_SNDMORE)
rc = f77_zmq_send( zmq_socket_push_inproc, 0_integral_kind, integral_kind, 0)
rc = pthread_join( thread(0) )
print*, 'Sorting the map'
call map_sort(ao_integrals_map)
call cpu_time(cpu_2)
@ -1256,3 +1197,57 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
end
subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
implicit none
use map_module
BEGIN_DOC
! Parallel client for AO integrals
END_DOC
integer, intent(in) :: j,l
integer,intent(out) :: n_integrals
integer(key_kind),intent(out) :: buffer_i(ao_num*ao_num)
real(integral_kind),intent(out) :: buffer_value(ao_num*ao_num)
integer :: i,k
double precision :: ao_bielec_integral,cpu_1,cpu_2, wall_1, wall_2
double precision :: integral, wall_0
double precision :: thresh
integer :: kk, m, j1, i1
thresh = ao_integrals_threshold
n_integrals = 0
j1 = j+ishft(l*l-l,-1)
do k = 1, ao_num ! r1
i1 = ishft(k*k-k,-1)
if (i1 > j1) then
exit
endif
do i = 1, k
i1 += 1
if (i1 > j1) then
exit
endif
if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then
cycle
endif
if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thresh ) then
cycle
endif
!DIR$ FORCEINLINE
integral = ao_bielec_integral(i,k,j,l)
if (abs(integral) < thresh) then
cycle
endif
n_integrals += 1
!DIR$ FORCEINLINE
call bielec_integrals_index(i,j,k,l,buffer_i(n_integrals))
buffer_value(n_integrals) = integral
enddo
enddo
end

99
src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f Normal file
View File

@ -0,0 +1,99 @@
subroutine ao_bielec_integrals_in_map_slave
use map_module
use f77_zmq
implicit none
BEGIN_DOC
! Computes a buffer of integrals
END_DOC
integer :: j,l,n_integrals
integer :: rc
character*(8), external :: zmq_port
integer(ZMQ_PTR) :: zmq_socket_req_inproc, zmq_socket_push_inproc
real(integral_kind), allocatable :: buffer_value(:)
integer(key_kind), allocatable :: buffer_i(:)
allocate ( buffer_i(ao_num*ao_num), buffer_value(ao_num*ao_num) )
! Sockets
zmq_socket_req_inproc = f77_zmq_socket(zmq_context, ZMQ_REQ)
rc = f77_zmq_connect(zmq_socket_req_inproc, 'inproc://req_rep')
if (rc /= 0) then
stop 'Unable to connect zmq_socket_req_inproc'
endif
zmq_socket_push_inproc = f77_zmq_socket(zmq_context, ZMQ_PUSH)
rc = f77_zmq_connect(zmq_socket_push_inproc, 'inproc://push_pull')
if (rc /= 0) then
stop 'Unable to connect zmq_socket_push_inproc'
endif
rc = f77_zmq_send( zmq_socket_req_inproc, 'get_ao_integrals', 16, 0)
rc = f77_zmq_recv( zmq_socket_req_inproc, l, 4, 0)
do while (l > 0)
rc = f77_zmq_send( zmq_socket_req_inproc, 'get_ao_integrals', 16, 0)
do j = 1, l
if (ao_overlap_abs(j,l) < ao_integrals_threshold) then
cycle
endif
call compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
rc = f77_zmq_send( zmq_socket_push_inproc, n_integrals, 4, ZMQ_SNDMORE)
rc = f77_zmq_send( zmq_socket_push_inproc, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE)
rc = f77_zmq_send( zmq_socket_push_inproc, buffer_value, integral_kind*n_integrals, 0)
enddo
rc = f77_zmq_recv( zmq_socket_req_inproc, l, 4, 0)
enddo
deallocate( buffer_i, buffer_value )
rc = f77_zmq_disconnect(zmq_socket_req_inproc, 'inproc://req_rep')
end
subroutine ao_bielec_integrals_in_map_collector
use map_module
use f77_zmq
implicit none
BEGIN_DOC
! Collects results from the AO integral calculation
END_DOC
integer :: j,l,n_integrals
integer :: rc
character*(8), external :: zmq_port
integer(ZMQ_PTR) :: zmq_socket_pull_inproc
real(integral_kind), allocatable :: buffer_value(:)
integer(key_kind), allocatable :: buffer_i(:)
allocate ( buffer_i(ao_num*ao_num), buffer_value(ao_num*ao_num) )
zmq_socket_pull_inproc = f77_zmq_socket(zmq_context, ZMQ_PULL)
rc = f77_zmq_bind(zmq_socket_pull_inproc, 'inproc://push_pull')
if (rc /= 0) then
stop 'Unable to connect zmq_socket_pull_inproc'
endif
n_integrals = 0
do while (n_integrals >= 0)
rc = f77_zmq_recv( zmq_socket_pull_inproc, n_integrals, 4, 0)
if (n_integrals > -1) then
rc = f77_zmq_recv( zmq_socket_pull_inproc, buffer_i, key_kind*n_integrals, 0)
rc = f77_zmq_recv( zmq_socket_pull_inproc, buffer_value, integral_kind*n_integrals, 0)
call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value)
else
rc = f77_zmq_recv( zmq_socket_pull_inproc, buffer_i, key_kind, 0)
rc = f77_zmq_recv( zmq_socket_pull_inproc, buffer_value, integral_kind, 0)
endif
enddo
rc = f77_zmq_unbind(zmq_socket_pull_inproc, 'inproc://push_pull')
deallocate( buffer_i, buffer_value )
end

12
src/Integrals_Bielec/map_integrals.irp.f
View File

@ -247,8 +247,7 @@ BEGIN_PROVIDER [ type(map_type), mo_integrals_map ]
print*, 'MO map initialized'
END_PROVIDER
subroutine insert_into_ao_integrals_map(n_integrals, &
buffer_i, buffer_values)
subroutine insert_into_ao_integrals_map(n_integrals,buffer_i, buffer_values)
use map_module
implicit none
BEGIN_DOC
@ -424,15 +423,6 @@ integer*8 function get_mo_map_size()
get_mo_map_size = mo_integrals_map % n_elements
end
subroutine clear_mo_map
implicit none
BEGIN_DOC
! Frees the memory of the MO map
END_DOC
call map_deinit(mo_integrals_map)
FREE mo_integrals_map
end
BEGIN_TEMPLATE
subroutine dump_$ao_integrals(filename)

11
src/Integrals_Bielec/mo_bi_integrals.irp.f
View File

@ -503,3 +503,14 @@ BEGIN_PROVIDER [ double precision, mo_bielec_integral_schwartz,(mo_tot_num,mo_to
enddo
END_PROVIDER
subroutine clear_mo_map
implicit none
BEGIN_DOC
! Frees the memory of the MO map
END_DOC
call map_deinit(mo_integrals_map)
FREE mo_integrals_map mo_bielec_integral_schwartz mo_bielec_integral_jj mo_bielec_integral_jj_anti
FREE mo_bielec_integral_jj_exchange mo_bielec_integrals_in_map
end

1
src/MO_Basis/utils.irp.f
View File

@ -98,7 +98,6 @@ subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label,sign)
call write_time(output_mo_basis)
mo_label = label
SOFT_TOUCH mo_coef mo_label
end
subroutine mo_as_eigvectors_of_mo_matrix_sort_by_observable(matrix,observable,n,m,label)

2
src/Utils/LinearAlgebra.irp.f
View File

@ -83,7 +83,7 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
!$OMP DO
do i=1,n
if ( D(i) < 1.d-12 ) then
stop 'Linear dependence in basis set'
D(i) = 0.d0
else
D(i) = 1.d0/dsqrt(D(i))
endif

1
src/ZMQ/NEEDED_CHILDREN_MODULES Normal file
View File

@ -0,0 +1 @@

15
src/ZMQ/README.rst Normal file
View File

@ -0,0 +1,15 @@
===
ZMQ
===
Socket address : defined as an environment variable : QP_RUN_ADDRESS
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.

4
src/ZMQ/f77_zmq_module.f90 Normal file
View File

@ -0,0 +1,4 @@
module f77_zmq
include 'f77_zmq.h'
end module

105
src/ZMQ/zmq.irp.f Normal file
View File

@ -0,0 +1,105 @@
use f77_zmq
BEGIN_PROVIDER [ integer(ZMQ_PTR), zmq_context ]
implicit none
BEGIN_DOC
! Context for the ZeroMQ library
END_DOC
zmq_context = f77_zmq_ctx_new ()
END_PROVIDER
BEGIN_PROVIDER [ character*(128), qp_run_address ]
&BEGIN_PROVIDER [ integer, zmq_port_start ]
implicit none
BEGIN_DOC
! Address of the qp_run socket
! Example : tcp://130.120.229.139:12345
END_DOC
character*(128) :: buffer
call getenv('QP_RUN_ADDRESS',buffer)
if (trim(buffer) == '') then
stop 'QP_RUN_ADDRESS environment variable not defined'
endif
print *, trim(buffer)
integer :: i
do i=len(buffer),1,-1
if ( buffer(i:i) == ':') then
qp_run_address = trim(buffer(1:i-1))
read(buffer(i+1:), *) zmq_port_start
exit
endif
enddo
END_PROVIDER
function zmq_port(ishift)
implicit none
integer, intent(in) :: ishift
character*(8) :: zmq_port
write(zmq_port,'(I8)') zmq_port_start+ishift
zmq_port = adjustl(trim(zmq_port))
end
BEGIN_PROVIDER [ integer(ZMQ_PTR), zmq_to_qp_run_socket ]
implicit none
BEGIN_DOC
! Socket on which the qp_run process replies
END_DOC
integer :: rc
zmq_to_qp_run_socket = f77_zmq_socket(zmq_context, ZMQ_REQ)
rc = f77_zmq_connect(zmq_to_qp_run_socket, trim(qp_run_address))
if (rc /= 0) then
stop 'Unable to connect zmq_to_qp_run_socket'
endif
integer :: i
i=4
rc = f77_zmq_setsockopt(zmq_to_qp_run_socket, ZMQ_SNDTIMEO, 120000, i)
if (rc /= 0) then
stop 'Unable to set send timout in zmq_to_qp_run_socket'
endif
rc = f77_zmq_setsockopt(zmq_to_qp_run_socket, ZMQ_RCVTIMEO, 120000, i)
if (rc /= 0) then
stop 'Unable to set recv timout in zmq_to_qp_run_socket'
endif
END_PROVIDER
BEGIN_PROVIDER [ integer(ZMQ_PTR), zmq_socket_push ]
implicit none
BEGIN_DOC
! Socket on which to push the results (1)
END_DOC
integer :: rc
character*(64) :: address
character*(8), external :: zmq_port
zmq_socket_push = f77_zmq_socket(zmq_context, ZMQ_PUSH)
address = trim(qp_run_address)//':'//zmq_port(1)
rc = f77_zmq_connect(zmq_socket_push, trim(address))
if (rc /= 0) then
stop 'Unable to connect zmq_socket_push'
endif
END_PROVIDER
BEGIN_PROVIDER [ integer(ZMQ_PTR), zmq_socket_pull ]
implicit none
BEGIN_DOC
! Socket which pulls the results (2)
END_DOC
integer :: rc
character*(64) :: address
character*(8), external :: zmq_port
zmq_socket_pull = f77_zmq_socket(zmq_context, ZMQ_PULL)
address = 'tcp://*:'//zmq_port(2)
rc = f77_zmq_bind(zmq_socket_pull, trim(address))
if (rc /= 0) then
stop 'Unable to connect zmq_socket_pull'
endif
END_PROVIDER