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Code Issues Releases Wiki Activity

working except for ZMQ

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This commit is contained in:
Yann Garniron 2016-07-12 14:29:17 +02:00
parent 59cf09ad65
commit 1dff7b5426
2 changed files with 70 additions and 56 deletions
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5
plugins/Full_CI_ZMQ/fci_zmq.irp.f
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@ -1,3 +1,4 @@
program Full_CI_ZMQ program Full_CI_ZMQ
use f77_zmq use f77_zmq
implicit none implicit none
@ -19,13 +20,15 @@ program Full_CI_ZMQ
call receive_selected_determinants() call receive_selected_determinants()
else else
zmq_socket_push = new_zmq_push_socket() zmq_socket_push = new_zmq_push_socket()
do i=ithread,N_det_generators,nproc do i=ithread,N_det_generators,nproc
print *, i , N_det_generators print *, i , "/", N_det_generators
!$OMP TASK DEFAULT(SHARED) !$OMP TASK DEFAULT(SHARED)
call select_connected(i, 1.d-6, ci_electronic_energy,zmq_socket_push) call select_connected(i, 1.d-6, ci_electronic_energy,zmq_socket_push)
!$OMP END TASK !$OMP END TASK
enddo enddo
!$OMP TASKWAIT !$OMP TASKWAIT
print *, "END .... "
if (ithread == 1) then if (ithread == 1) then
integer :: rc integer :: rc
rc = f77_zmq_send(zmq_socket_push,0,1,0) rc = f77_zmq_send(zmq_socket_push,0,1,0)

121
plugins/Full_CI_ZMQ/selection.irp.f
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@ -1,3 +1,6 @@
subroutine select_connected(i_generator,thr,E0,zmq_socket_push) subroutine select_connected(i_generator,thr,E0,zmq_socket_push)
use f77_zmq use f77_zmq
use bitmasks use bitmasks
@ -12,9 +15,9 @@ subroutine select_connected(i_generator,thr,E0,zmq_socket_push)
ASSERT (thr >= 0.d0) ASSERT (thr >= 0.d0)
integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2) integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2)
double precision :: fock_diag_tmp(mo_tot_num) double precision :: fock_diag_tmp(2,mo_tot_num+1)
call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
integer :: k,l integer :: k,l
do l=1,N_generators_bitmask do l=1,N_generators_bitmask
do k=1,N_int do k=1,N_int
@ -23,10 +26,9 @@ subroutine select_connected(i_generator,thr,E0,zmq_socket_push)
particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) ) particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) )
particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) ) particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) )
enddo enddo
call select_singles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,E0,zmq_socket_push) call select_singles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,E0,zmq_socket_push)
call select_doubles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,E0,zmq_socket_push)
enddo enddo
end end
subroutine receive_selected_determinants() subroutine receive_selected_determinants()
@ -65,7 +67,7 @@ subroutine select_singles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,
integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2)
double precision, intent(in) :: E0(N_states) double precision, intent(in) :: E0(N_states)
integer(ZMQ_PTR), intent(in) :: zmq_socket_push integer(ZMQ_PTR), intent(in) :: zmq_socket_push
ASSERT (thr >= 0.d0) ASSERT (thr >= 0.d0)
integer :: i,j,k,l integer :: i,j,k,l
@ -136,6 +138,7 @@ subroutine select_singles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,
double precision :: psi_coef_microlist(psi_selectors_size * 4, N_states) double precision :: psi_coef_microlist(psi_selectors_size * 4, N_states)
call create_microlist_single(psi_selectors, i_generator, N_det_selectors, ion_det, microlist, idx_microlist, N_microlist, ptr_microlist, N_int) call create_microlist_single(psi_selectors, i_generator, N_det_selectors, ion_det, microlist, idx_microlist, N_microlist, ptr_microlist, N_int)
do j=1, ptr_microlist(mo_tot_num * 2 + 1) - 1 do j=1, ptr_microlist(mo_tot_num * 2 + 1) - 1
psi_coef_microlist(j,:) = psi_selectors_coef(idx_microlist(j),:) psi_coef_microlist(j,:) = psi_selectors_coef(idx_microlist(j),:)
enddo enddo
@ -166,13 +169,17 @@ subroutine select_singles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,
if (.not. is_in_wavefunction(exc_det,N_int)) then if (.not. is_in_wavefunction(exc_det,N_int)) then
! Compute perturbative contribution and select determinant ! Compute perturbative contribution and select determinant
double precision :: i_H_psi_value(N_states), i_H_psi_value2(N_states) double precision :: i_H_psi_value(N_states), i_H_psi_value2(N_states)
i_H_psi_value = 0d0
i_H_psi_value2 = 0d0
integer :: sporb integer :: sporb
! call i_H_psi(exc_det,psi_det_connected,psi_coef_connected,N_int,N_det_connected,psi_selectors_size,N_states,i_H_psi_value)
!!!!!!!!!!! psi_selectors_size ? ! call i_H_psi(exc_det,psi_selectors,psi_selectors_coef,N_int,N_det_selectors,psi_selectors_size,N_states,i_H_psi_value)
!
sporb = i_particle + (ispin - 1) * mo_tot_num sporb = i_particle + (ispin - 1) * mo_tot_num
call i_H_psi(exc_det,microlist,psi_coef_microlist,N_int,N_microlist(0),psi_selectors_size*4,N_states,i_H_psi_value) if(N_microlist(0) > 0) call i_H_psi(exc_det,microlist,psi_coef_microlist,N_int,N_microlist(0),psi_selectors_size*4,N_states,i_H_psi_value)
call i_H_psi(exc_det,microlist(1,1,ptr_microlist(sporb)),psi_coef_microlist(ptr_microlist(sporb), 1),N_int,N_microlist(sporb),psi_selectors_size*4,N_states,i_H_psi_value2) if(N_microlist(sporb) > 0) call i_H_psi(exc_det,microlist(1,1,ptr_microlist(sporb)),psi_coef_microlist(ptr_microlist(sporb), 1),N_int,N_microlist(sporb),psi_selectors_size*4,N_states,i_H_psi_value2)
i_H_psi_value += i_H_psi_value2 i_H_psi_value(:) = i_H_psi_value(:) + i_H_psi_value2(:)
double precision :: Hii, diag_H_mat_elem_fock double precision :: Hii, diag_H_mat_elem_fock
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),exc_det,fock_diag_tmp,N_int) Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),exc_det,fock_diag_tmp,N_int)
@ -185,13 +192,18 @@ subroutine select_singles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,
else else
e_pert = 0.5d0 * ( dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E) e_pert = 0.5d0 * ( dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E)
endif endif
if (dabs(e_pert) > thr) then if (dabs(e_pert) > thr) then
integer :: rc call debug_det(exc_det, N_int)
rc = f77_zmq_send(zmq_socket_push, exc_det, msg_size,0) ! integer :: rc
if (rc /= msg_size) then ! rc = f77_zmq_send(zmq_socket_push, exc_det, msg_size,0)
stop 'Unable to send selected determinant' ! if (rc /= msg_size) then
endif ! stop 'Unable to send selected determinant'
! endif
endif endif
enddo enddo
endif endif
@ -220,10 +232,10 @@ subroutine select_doubles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,
integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2)
double precision, intent(in) :: E0(N_states) double precision, intent(in) :: E0(N_states)
integer(ZMQ_PTR), intent(in) :: zmq_socket_push integer(ZMQ_PTR), intent(in) :: zmq_socket_push
ASSERT (thr >= 0.d0) ASSERT (thr >= 0.d0)
integer :: i,j,k,l,j1,j2,i1,i2 integer :: i,j,k,l,j1,j2,i1,i2,ib,jb
integer :: msg_size integer :: msg_size
msg_size = bit_kind*N_int*2 msg_size = bit_kind*N_int*2
@ -265,26 +277,25 @@ subroutine select_doubles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,
do ispin1=1,2 do ispin1=1,2
do ispin2=1,ispin1 do ispin2=1,ispin1
ion_det = psi_det_generators(k,1,i_generator)
! do k=1,N_int ! do k=1,N_int
! ion_det(k,1) = psi_det_generators(k,1,i_generator) ! ion_det(k,1) = psi_det_generators(k,1,i_generator)
! ion_det(k,2) = psi_det_generators(k,2,i_generator) ! ion_det(k,2) = psi_det_generators(k,2,i_generator)
! enddo ! enddo
integer :: i_hole1, i_hole2, j_hole, k_hole integer :: i_hole1, i_hole2, j_hole, k_hole
do i1=1, N_holes(ispin1) do i1=1, N_holes(ispin1)
do i2=i1+1, N_holes(ispin2) ib = 1
i_hole1 = hole_list(i,ispin1) if(ispin1 == ispin2) ib = i1+1
do i2=ib, N_holes(ispin2)
ion_det(:,:) = psi_det_generators(:,:,i_generator)
i_hole1 = hole_list(i1,ispin1)
k_hole = ishft(i_hole1-1,-bit_kind_shift)+1 ! N_int k_hole = ishft(i_hole1-1,-bit_kind_shift)+1 ! N_int
j_hole = i_hole1-ishft(k_hole-1,bit_kind_shift)-1 ! bit index j_hole = i_hole1-ishft(k_hole-1,bit_kind_shift)-1 ! bit index
ion_det(k_hole,ispin1) = ibclr(psi_det_generators(k_hole,ispin1,i_generator),j_hole) ion_det(k_hole,ispin1) = ibclr(ion_det(k_hole,ispin1),j_hole)
i_hole2 = hole_list(i,ispin2) i_hole2 = hole_list(i2,ispin2)
k_hole = ishft(i_hole2-1,-bit_kind_shift)+1 ! N_int k_hole = ishft(i_hole2-1,-bit_kind_shift)+1 ! N_int
j_hole = i_hole2-ishft(k_hole-1,bit_kind_shift)-1 ! bit index j_hole = i_hole2-ishft(k_hole-1,bit_kind_shift)-1 ! bit index
ion_det(k_hole,ispin2) = ibclr(psi_det_generators(k_hole,ispin2,i_generator),j_hole) ion_det(k_hole,ispin2) = ibclr(ion_det(k_hole,ispin2),j_hole)
! Create the mini wave function where <i|H|psi_mini> = <i|H|psi> ! Create the mini wave function where <i|H|psi_mini> = <i|H|psi>
! -------------------------------------------------------------- ! --------------------------------------------------------------
@ -297,7 +308,9 @@ subroutine select_doubles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,
integer(bit_kind) :: microlist(N_int, 2, N_det_selectors * 4) integer(bit_kind) :: microlist(N_int, 2, N_det_selectors * 4)
double precision :: psi_coef_microlist(psi_selectors_size * 4, N_states) double precision :: psi_coef_microlist(psi_selectors_size * 4, N_states)
call create_microlist_double(psi_selectors, i_generator, N_det_selectors, ion_det, microlist, idx_microlist, N_microlist, ptr_microlist, N_int) call create_microlist_double(psi_selectors, i_generator, N_det_selectors, ion_det, microlist, idx_microlist, N_microlist, ptr_microlist, N_int)
do j=1, ptr_microlist(mo_tot_num * 2 + 1) - 1 do j=1, ptr_microlist(mo_tot_num * 2 + 1) - 1
psi_coef_microlist(j,:) = psi_selectors_coef(idx_microlist(j),:) !!!!!! : psi_coef_microlist(j,:) = psi_selectors_coef(idx_microlist(j),:) !!!!!! :
enddo enddo
@ -305,32 +318,28 @@ subroutine select_doubles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,
if(ptr_microlist(mo_tot_num * 2 + 1) == 1) then if(ptr_microlist(mo_tot_num * 2 + 1) == 1) then
cycle cycle
endif endif
! Create particles ! Create particles
! ---------------- ! ----------------
do j1=1,N_particles(ispin1) do j1=1,N_particles(ispin1)
do j2=j1+1,N_particles(ispin2) jb = 1
if(ispin1 == ispin2) jb = j1+1
do j2=jb,N_particles(ispin2)
exc_det = ion_det exc_det = ion_det
integer :: i_particle2 integer :: i_particle2, k_particle, j_particle
i_particle2 = particle_list(j2, ispin2) i_particle2 = particle_list(j2, ispin2)
! Apply the particle ! Apply the particle
k_particle = ishft(i_particle2-1,-bit_kind_shift)+1 ! N_int k_particle = ishft(i_particle2-1,-bit_kind_shift)+1 ! N_int
j_particle = i_particle2-ishft(k_particle-1,bit_kind_shift)-1 ! bit index j_particle = i_particle2-ishft(k_particle-1,bit_kind_shift)-1 ! bit index
exc_det(k_particle,ispin2) = ibset(ion_det(k_particle,ispin2),j_particle) exc_det(k_particle,ispin2) = ibset(exc_det(k_particle,ispin2),j_particle)
integer :: i_particle1 integer :: i_particle1
i_particle1 = particle_list(j1,ispin1) i_particle1 = particle_list(j1, ispin1)
! Apply the particle ! Apply the particle
integer :: j_particle, k_particle
k_particle = ishft(i_particle1-1,-bit_kind_shift)+1 ! N_int k_particle = ishft(i_particle1-1,-bit_kind_shift)+1 ! N_int
j_particle = i_particle1-ishft(k_particle-1,bit_kind_shift)-1 ! bit index j_particle = i_particle1-ishft(k_particle-1,bit_kind_shift)-1 ! bit index
exc_det(k_particle,ispin1) = ibset(ion_det(k_particle,ispin1),j_particle) exc_det(k_particle,ispin1) = ibset(exc_det(k_particle,ispin1),j_particle)
if(N_microlist(i_particle1 + (ispin1 - 1) * mo_tot_num) < N_microlist(i_particle2 + (ispin2 - 1) * mo_tot_num)) then if(N_microlist(i_particle1 + (ispin1 - 1) * mo_tot_num) < N_microlist(i_particle2 + (ispin2 - 1) * mo_tot_num)) then
@ -345,15 +354,16 @@ subroutine select_doubles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,
if (.not. is_in_wavefunction(exc_det,N_int)) then if (.not. is_in_wavefunction(exc_det,N_int)) then
! Compute perturbative contribution and select determinant ! Compute perturbative contribution and select determinant
double precision :: i_H_psi_value(N_states), i_H_psi_value2(N_states) double precision :: i_H_psi_value(N_states), i_H_psi_value2(N_states)
i_H_psi_value = 0d0
i_H_psi_value2 = 0d0
integer :: sporb integer :: sporb
! call i_H_psi(exc_det,psi_det_connected,psi_coef_connected,N_int,N_det_connected,psi_selectors_size,N_states,i_H_psi_value) ! call i_H_psi(exc_det,psi_selectors,psi_selectors_coef,N_int,N_det_selectors,psi_selectors_size,N_states,i_H_psi_value)
!!!!!!!!!!! psi_selectors_size ?
call i_H_psi(exc_det,microlist,psi_coef_microlist,N_int,N_microlist(0),psi_selectors_size*4,N_states,i_H_psi_value) if(N_microlist(0) > 0) call i_H_psi(exc_det,microlist,psi_coef_microlist,N_int,N_microlist(0),psi_selectors_size*4,N_states,i_H_psi_value)
call i_H_psi(exc_det,microlist(1,1,ptr_microlist(sporb)),psi_coef_microlist(ptr_microlist(sporb), 1),N_int,N_microlist(sporb),psi_selectors_size*4,N_states,i_H_psi_value2) if(N_microlist(sporb) > 0) call i_H_psi(exc_det,microlist(1,1,ptr_microlist(sporb)),psi_coef_microlist(ptr_microlist(sporb), 1),N_int,N_microlist(sporb),psi_selectors_size*4,N_states,i_H_psi_value2)
i_H_psi_value += i_H_psi_value2 i_H_psi_value = i_H_psi_value + i_H_psi_value2
double precision :: Hii, diag_H_mat_elem_fock double precision :: Hii, diag_H_mat_elem_fock
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),exc_det,fock_diag_tmp,N_int) Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),exc_det,fock_diag_tmp,N_int)
double precision :: delta_E, e_pert double precision :: delta_E, e_pert
do k=1,N_states do k=1,N_states
if (i_H_psi_value(k) == 0.d0) cycle if (i_H_psi_value(k) == 0.d0) cycle
@ -364,6 +374,7 @@ subroutine select_doubles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,
e_pert = 0.5d0 * ( dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E) e_pert = 0.5d0 * ( dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E)
endif endif
if (dabs(e_pert) > thr) then if (dabs(e_pert) > thr) then
! call debug_det(exc_det, N_int)
integer :: rc integer :: rc
rc = f77_zmq_send(zmq_socket_push, exc_det, msg_size,0) rc = f77_zmq_send(zmq_socket_push, exc_det, msg_size,0)
if (rc /= msg_size) then if (rc /= msg_size) then
@ -422,7 +433,7 @@ subroutine create_microlist_single(minilist, i_cur, N_minilist, key_mask, microl
if(nt > 3) then !! TOO MANY DIFFERENCES if(nt > 3) then !! TOO MANY DIFFERENCES
continue continue
else if(nt < 3) then else if(nt < 3) then
if(i < i_cur) then if(i < i_cur .and. .false.) then !!!!!!!!!!!!!!!!!!!!! DESACTIVADO
N_microlist = 0 !!!! PAST LINKED TO EVERYBODY! N_microlist = 0 !!!! PAST LINKED TO EVERYBODY!
ptr_microlist = 1 ptr_microlist = 1
return return
@ -469,16 +480,16 @@ subroutine create_microlist_single(minilist, i_cur, N_minilist, key_mask, microl
microlist(k,2,cur_microlist(0)) = minilist(k,2,i) microlist(k,2,cur_microlist(0)) = minilist(k,2,i)
enddo enddo
cur_microlist(0) = cur_microlist(0) + 1 cur_microlist(0) = cur_microlist(0) + 1
else else if(n_element(1) + n_element(2) == 3) then
do s = 1, 2 do s = 1, 2
do j=1,n_element(s) do j=1,n_element(s)
nt = list(j,s) + mo_tot_num * (s-1) nt = list(j,s) + mo_tot_num * (s-1)
idx_microlist(cur_microlist(nt)) = i idx_microlist(cur_microlist(nt)) = i
do k=1,Nint do k=1,Nint
microlist(k,1,cur_microlist(nt)) = minilist(k,1,i) microlist(k,1,cur_microlist(nt)) = minilist(k,1,i)
microlist(k,2,cur_microlist(nt)) = minilist(k,2,i) microlist(k,2,cur_microlist(nt)) = minilist(k,2,i)
enddo enddo
cur_microlist(nt) = cur_microlist(nt) + 1 cur_microlist(nt) = cur_microlist(nt) + 1
end do end do
end do end do
end if end if
@ -520,7 +531,7 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl
if(nt > 4) then !! TOO MANY DIFFERENCES if(nt > 4) then !! TOO MANY DIFFERENCES
continue continue
else if(nt < 3 .and. i < i_cur) then else if(nt < 3 .and. i < i_cur .and. .false.) then
N_microlist = 0 !!!! PAST LINKED TO EVERYBODY! N_microlist = 0 !!!! PAST LINKED TO EVERYBODY!
ptr_microlist = 1 ptr_microlist = 1
return return
@ -566,7 +577,7 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl
microlist(k,2,cur_microlist(0)) = minilist(k,2,i) microlist(k,2,cur_microlist(0)) = minilist(k,2,i)
enddo enddo
cur_microlist(0) = cur_microlist(0) + 1 cur_microlist(0) = cur_microlist(0) + 1
else else if(n_element(1) + n_element(2) == 4) then
do s = 1, 2 do s = 1, 2
do j=1,n_element(s) do j=1,n_element(s)
nt = list(j,s) + mo_tot_num * (s-1) nt = list(j,s) + mo_tot_num * (s-1)