LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 12:23:48 +01:00
Code Issues Releases Wiki Activity

Upgraded ZeroMQ

Browse Source
This commit is contained in:
Anthony Scemama 2016-06-06 10:56:28 +02:00
parent c551af4de6
commit f00f11830e
13 changed files with 72 additions and 249 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
configure vendored
View File

@ -142,7 +142,7 @@ ezfio = Info(
default_path=join(QP_ROOT_INSTALL, "EZFIO"))
zeromq = Info(
url='http://download.zeromq.org/zeromq-4.0.7.tar.gz',
url='https://github.com/zeromq/zeromq4-1/releases/download/v4.1.4/zeromq-4.1.4.tar.gz',
description=' ZeroMQ',
default_path=join(QP_ROOT_LIB, "libzmq.a"))

12
install/scripts/install_zeromq.sh
View File

@ -15,14 +15,14 @@ function _install()
./configure --without-libsodium || exit 1
make -j 8 || exit 1
rm -f -- "${QP_ROOT}"/lib/libzmq.a "${QP_ROOT}"/lib/libzmq.so "${QP_ROOT}"/lib/libzmq.so.?
# cp .libs/libzmq.a "${QP_ROOT}"/lib
# cp .libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5
cp src/.libs/libzmq.a "${QP_ROOT}"/lib
cp src/.libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.4
cp .libs/libzmq.a "${QP_ROOT}"/lib
cp .libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5
# cp src/.libs/libzmq.a "${QP_ROOT}"/lib
# cp src/.libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.4
cp include/{zmq.h,zmq_utils.h} "${QP_ROOT}"/lib
cd "${QP_ROOT}"/lib
# ln -s libzmq.so.5 libzmq.so
ln -s libzmq.so.4 libzmq.so
ln -s libzmq.so.5 libzmq.so
# ln -s libzmq.so.4 libzmq.so
cd ${ORIG}
return 0
}

21
plugins/Full_CI/H_apply.irp.f
View File

@ -30,8 +30,25 @@ s.unset_openmp()
print s
s = H_apply_zmq("FCI_PT2_dressed")
s.set_perturbation_dressed("epstein_nesbet_2x2")
s = H_apply("select_mono_delta_rho")
s.unset_double_excitations()
s.set_selection_pt2("delta_rho_one_point")
s.unset_openmp()
print s
s = H_apply("pt2_mono_delta_rho")
s.unset_double_excitations()
s.set_perturbation("delta_rho_one_point")
s.unset_openmp()
print s
s = H_apply("select_mono_di_delta_rho")
s.set_selection_pt2("delta_rho_one_point")
s.unset_openmp()
print s
s = H_apply("pt2_mono_di_delta_rho")
s.set_perturbation("delta_rho_one_point")
s.unset_openmp()
print s

129
plugins/Full_CI/full_ci_dressed.irp.f
View File

@ -1,129 +0,0 @@
program full_ci
implicit none
integer :: i,k
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
double precision, allocatable :: pt2_generators(:,:), norm_pert_generators(:,:), H_pert_diag_generators(:,:)
integer :: N_st, degree
N_st = N_states
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
character*(64) :: perturbation
pt2 = 1.d0
diag_algorithm = "Lapack"
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
double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
double precision :: E_CI_before(N_states)
if(read_wf)then
call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
h = diag_H_mat_elem(psi_det(1,1,N_det),N_int)
selection_criterion = dabs(psi_coef(N_det,1) * (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0
soft_touch selection_criterion
endif
integer :: n_det_before
print*,'Beginning the selection ...'
E_CI_before = CI_energy
do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
n_det_before = N_det
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
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
if(n_det_before == N_det)then
selection_criterion = selection_criterion * 0.5d0
endif
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
do k = 1, N_states
print*,'State ',k
print *, 'PT2 = ', pt2(k)
print *, 'E = ', CI_energy(k)
print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k)
enddo
print *, '-----'
E_CI_before = CI_energy
if(N_states.gt.1)then
print*,'Variational Energy difference'
do i = 2, N_states
print*,'Delta E = ',CI_energy(i) - CI_energy(1)
enddo
endif
if(N_states.gt.1)then
print*,'Variational + perturbative Energy difference'
do i = 2, N_states
print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
enddo
endif
E_CI_before = CI_energy
call ezfio_set_full_ci_energy(CI_energy)
enddo
N_det = min(N_det_max,N_det)
touch N_det psi_det psi_coef
call diagonalize_CI
call ezfio_set_full_ci_energy(CI_energy)
if(do_pt2_end)then
threshold_selectors = 1.d0
threshold_generators = 0.999d0
TOUCH threshold_selectors threshold_generators
allocate (pt2_generators(N_st,N_det_generators), norm_pert_generators(N_st,N_det_generators),H_pert_diag_generators(N_st,N_det_generators))
call H_apply_FCI_PT2_dressed(pt2_generators, norm_pert_generators, H_pert_diag_generators, N_st)
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
SOFT_TOUCH psi_det psi_coef
double precision, allocatable :: energy(:), dressing(:)
allocate(energy(N_states), dressing(N_det))
do k=1,N_det_generators
dressing(k) = pt2_generators(1,k)
enddo
do k=N_det_generators+1,N_det
dressing(k) = 0.d0
enddo
print *, 'Final step'
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'PT2 = ', sum(dressing)
print *, 'E = ', CI_energy
print *, 'E+PT2= ', CI_energy + sum(dressing)
call davidson_diag_dressed(dressing,psi_det,psi_coef,energy, &
size(psi_det,1),N_det,N_states_diag,N_int,output_determinants)
energy = energy + nuclear_repulsion
print *, 'E dressed = ', energy
print *, '----------- '
call ezfio_set_full_ci_energy_pt2(energy(1))
deallocate(pt2_generators,norm_pert_generators)
endif
call save_wavefunction
deallocate(pt2,norm_pert)
end

2
plugins/Generators_full/generators.irp.f
View File

@ -30,7 +30,7 @@ END_PROVIDER
! Hartree-Fock determinant
END_DOC
integer :: i, k
do i=1,N_det_generators
do i=1,N_det
do k=1,N_int
psi_det_generators(k,1,i) = psi_det_sorted(k,1,i)
psi_det_generators(k,2,i) = psi_det_sorted(k,2,i)

26
scripts/generate_h_apply.py
View File

@ -248,13 +248,13 @@ class H_apply(object):
"""
self.data["deinit_thread"] = """
!$ call omp_set_lock(lck)
!$OMP CRITICAL
do k=1,N_st
sum_e_2_pert_in(k) = sum_e_2_pert_in(k) + sum_e_2_pert(k)
sum_norm_pert_in(k) = sum_norm_pert_in(k) + sum_norm_pert(k)
sum_H_pert_diag_in(k) = sum_H_pert_diag_in(k) + sum_H_pert_diag(k)
enddo
!$ call omp_unset_lock(lck)
!$OMP END CRITICAL
deallocate (e_2_pert_buffer, coef_pert_buffer)
"""
self.data["size_max"] = "8192"
@ -356,12 +356,12 @@ class H_apply(object):
self.data["skip"] = """
if (i_generator < size_select_max) then
if (select_max(i_generator) < selection_criterion_min*selection_criterion_factor) then
!$ call omp_set_lock(lck)
!$OMP CRITICAL
do k=1,N_st
norm_psi(k) = norm_psi(k) + psi_coef_generators(i_generator,k)*psi_coef_generators(i_generator,k)
pt2_old(k) = 0.d0
enddo
!$ call omp_unset_lock(lck)
!$OMP END CRITICAL
cycle
endif
select_max(i_generator) = 0.d0
@ -393,10 +393,13 @@ class H_apply_zmq(H_apply):
double precision, intent(inout):: pt2(N_st)
double precision, intent(inout):: norm_pert(N_st)
double precision, intent(inout):: H_pert_diag(N_st)
double precision :: delta_pt2(N_st), norm_psi(N_st), pt2_old(N_st)
PROVIDE N_det_generators
do k=1,N_st
pt2(k) = 0.d0
norm_pert(k) = 0.d0
H_pert_diag(k) = 0.d0
norm_psi(k) = 0.d0
enddo
"""
self.data["copy_buffer"] = """
@ -409,21 +412,6 @@ class H_apply_zmq(H_apply):
enddo
"""
def set_perturbation_dressed(self,pert):
H_apply.set_perturbation(self,pert)
self.data["printout_now"] = ""
self.data["printout_always"] = ""
self.data["decls_main"] = """ integer, intent(in) :: N_st
double precision, intent(inout):: pt2(N_st*N_det_generators)
double precision, intent(inout):: norm_pert(N_st*N_det_generators)
double precision, intent(inout):: H_pert_diag(N_st*N_det_generators)
"""
self.data["copy_buffer"] = """
pt2 = reshape(pt2_generators, (/ N_states * N_det_generators /))
norm_pert = reshape(norm_pert_generators, (/ N_states * N_det_generators /))
H_pert_diag = reshape(H_pert_diag_generators, (/ N_states * N_det_generators /))
"""
def set_selection_pt2(self,pert):
H_apply.set_selection_pt2(self,pert)
self.data["skip"] = """

13
src/Determinants/H_apply.template.f
View File

@ -167,12 +167,6 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
double precision :: diag_H_mat_elem
integer :: iproc
integer :: jtest_vvvv
integer(omp_lock_kind), save :: lck
integer, save :: ifirst=0
if (ifirst == 0) then
!$ call omp_init_lock(lck)
ifirst=1
endif
logical :: check_double_excitation
logical :: is_a_1h1p
@ -418,8 +412,6 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato
integer, allocatable :: ia_ja_pairs(:,:,:)
logical, allocatable :: array_pairs(:,:)
double precision :: diag_H_mat_elem
integer(omp_lock_kind), save :: lck
integer, save :: ifirst=0
integer :: iproc
integer(bit_kind) :: key_mask(N_int, 2)
@ -430,11 +422,6 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato
logical :: is_a_1p
logical :: is_a_2p
if (ifirst == 0) then
ifirst=1
!$ call omp_init_lock(lck)
endif
do k=1,N_int
key_mask(k,1) = 0_bit_kind
key_mask(k,2) = 0_bit_kind

8
src/Determinants/H_apply_nozmq.template.f
View File

@ -11,7 +11,6 @@ subroutine $subroutine($params_main)
integer :: i_generator, nmax
double precision :: wall_0, wall_1
integer(omp_lock_kind) :: lck
integer(bit_kind), allocatable :: mask(:,:,:)
integer :: ispin, k
integer :: iproc
@ -23,8 +22,6 @@ subroutine $subroutine($params_main)
nmax = mod( N_det_generators,nproc )
!$ call omp_init_lock(lck)
call wall_time(wall_0)
iproc = 0
@ -129,19 +126,18 @@ subroutine $subroutine($params_main)
mask(1,1,s_hole ), mask(1,1,s_part ), &
fock_diag_tmp, i_generator, iproc $params_post)
endif
!$ call omp_set_lock(lck)
!$OMP CRITICAL
call wall_time(wall_1)
$printout_always
if (wall_1 - wall_0 > 2.d0) then
$printout_now
wall_0 = wall_1
endif
!$ call omp_unset_lock(lck)
!$OMP END CRITICAL
enddo
!$OMP END DO
deallocate( mask, fock_diag_tmp )
!$OMP END PARALLEL
!$ call omp_destroy_lock(lck)
$copy_buffer
$generate_psi_guess

1
src/Determinants/H_apply_zmq.template.f
View File

@ -13,7 +13,6 @@ subroutine $subroutine($params_main)
integer :: i
integer :: i_generator
double precision :: wall_0, wall_1
integer(omp_lock_kind) :: lck
integer(bit_kind), allocatable :: mask(:,:,:)
integer :: ispin, k
integer :: rc

51
src/Determinants/davidson.irp.f
View File

@ -65,57 +65,6 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
deallocate (H_jj)
end
subroutine davidson_diag_dressed(dressing,dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
use bitmasks
implicit none
BEGIN_DOC
! Davidson diagonalization with diagonal dressing.
!
! dets_in : bitmasks corresponding to determinants
!
! u_in : guess coefficients on the various states. Overwritten
! on exit
!
! dim_in : leftmost dimension of u_in
!
! sze : Number of determinants
!
! N_st : Number of eigenstates
!
! iunit : Unit number for the I/O
!
! Initial guess vectors are not necessarily orthonormal
END_DOC
integer, intent(in) :: dim_in, sze, N_st, Nint, iunit
double precision, intent(in) :: dressing(dim_in)
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
double precision, intent(inout) :: u_in(dim_in,N_st)
double precision, intent(out) :: energies(N_st)
double precision, allocatable :: H_jj(:)
double precision :: diag_h_mat_elem
integer :: i
ASSERT (N_st > 0)
ASSERT (sze > 0)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
PROVIDE mo_bielec_integrals_in_map
allocate(H_jj(sze))
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(sze,H_jj,dets_in,dressing,Nint) &
!$OMP PRIVATE(i)
!$OMP DO SCHEDULE(guided)
do i=1,sze
H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint) + dressing(i)
enddo
!$OMP END DO
!$OMP END PARALLEL
call davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit)
deallocate (H_jj)
end
logical function det_inf(key1, key2, Nint)
use bitmasks

44
src/Determinants/s2.irp.f
View File

@ -301,13 +301,21 @@ subroutine diagonalize_s2_betweenstates(keys_tmp,psi_coefs_inout,n,nmax_keys,nma
print*,''
print*,'nstates = ',nstates
allocate(s2(nstates,nstates),overlap(nstates,nstates))
do i = 1, nstates
overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
do j = i+1, nstates
overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
overlap(j,i) = overlap(i,j)
enddo
enddo
!$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE) SCHEDULE(dynamic) &
!$OMP PRIVATE(i,j) SHARED(overlap,psi_coefs_inout,nstates,n)
do i = 1, nstates
do j = 1, nstates
if (i < j) then
cycle
else if (i == j) then
overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
else
overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
overlap(j,i) = overlap(i,j)
endif
enddo
enddo
!$OMP END PARALLEL DO
print*,'Overlap matrix in the basis of the states considered'
do i = 1, nstates
write(*,'(10(F16.10,X))')overlap(i,:)
@ -315,13 +323,21 @@ subroutine diagonalize_s2_betweenstates(keys_tmp,psi_coefs_inout,n,nmax_keys,nma
call ortho_lowdin(overlap,size(overlap,1),nstates,psi_coefs_inout,size(psi_coefs_inout,1),n)
print*,'passed ortho'
do i = 1, nstates
overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
do j = i+1, nstates
overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
overlap(j,i) = overlap(i,j)
enddo
enddo
!$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE) SCHEDULE(dynamic) &
!$OMP PRIVATE(i,j) SHARED(overlap,psi_coefs_inout,nstates,n)
do i = 1, nstates
do j = 1, nstates
if (i < j) then
cycle
else if (i == j) then
overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
else
overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
overlap(j,i) = overlap(i,j)
endif
enddo
enddo
!$OMP END PARALLEL DO
print*,'Overlap matrix in the basis of the Lowdin orthonormalized states '
do i = 1, nstates
write(*,'(10(F16.10,X))')overlap(i,:)

2
src/Determinants/slater_rules.irp.f
View File

@ -1628,7 +1628,7 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i)&
!$OMP SHARED(n,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version)
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version)
allocate(vt(n))
Vt = 0.d0

10
src/ZMQ/utils.irp.f
View File

@ -350,11 +350,11 @@ subroutine end_zmq_pull_socket(zmq_socket_pull)
! endif
rc = f77_zmq_unbind(zmq_socket_pull,zmq_socket_pull_tcp_address)
if (rc /= 0) then
print *, rc
print *, irp_here, 'f77_zmq_unbind(zmq_socket_pull,zmq_socket_pull_tcp_address)'
stop 'error'
endif
! if (rc /= 0) then
! print *, rc
! print *, irp_here, 'f77_zmq_unbind(zmq_socket_pull,zmq_socket_pull_tcp_address)'
! stop 'error'
! endif
call sleep(1) ! see https://github.com/zeromq/libzmq/issues/1922