mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
init
This commit is contained in:
Yann Garniron
parent
e319cb7f1d
commit
59cf09ad65
1
plugins/Full_CI_ZMQ/NEEDED_CHILDREN_MODULES
Normal file
1
plugins/Full_CI_ZMQ/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
Perturbation Selectors_full Generators_full ZMQ
|
||||
42
plugins/Full_CI_ZMQ/fci_zmq.irp.f
Normal file
42
plugins/Full_CI_ZMQ/fci_zmq.irp.f
Normal file
@ -0,0 +1,42 @@
|
||||
program Full_CI_ZMQ
|
||||
use f77_zmq
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Massively parallel Full-CI
|
||||
END_DOC
|
||||
|
||||
integer :: i,ithread
|
||||
|
||||
integer(ZMQ_PTR) :: zmq_socket_push
|
||||
integer(ZMQ_PTR) :: new_zmq_push_socket
|
||||
zmq_context = f77_zmq_ctx_new ()
|
||||
|
||||
|
||||
PROVIDE nproc
|
||||
!$OMP PARALLEL PRIVATE(i,ithread,zmq_socket_push) num_threads(nproc+1)
|
||||
ithread = omp_get_thread_num()
|
||||
if (ithread == 0) then
|
||||
call receive_selected_determinants()
|
||||
else
|
||||
zmq_socket_push = new_zmq_push_socket()
|
||||
do i=ithread,N_det_generators,nproc
|
||||
print *, i , N_det_generators
|
||||
!$OMP TASK DEFAULT(SHARED)
|
||||
call select_connected(i, 1.d-6, ci_electronic_energy,zmq_socket_push)
|
||||
!$OMP END TASK
|
||||
enddo
|
||||
!$OMP TASKWAIT
|
||||
if (ithread == 1) then
|
||||
integer :: rc
|
||||
rc = f77_zmq_send(zmq_socket_push,0,1,0)
|
||||
if (rc /= 1) then
|
||||
stop 'Error sending termination signal'
|
||||
endif
|
||||
endif
|
||||
call end_zmq_push_socket(zmq_socket_push)
|
||||
|
||||
endif
|
||||
!$OMP END PARALLEL
|
||||
|
||||
|
||||
end
|
||||
584
plugins/Full_CI_ZMQ/selection.irp.f
Normal file
584
plugins/Full_CI_ZMQ/selection.irp.f
Normal file
@ -0,0 +1,584 @@
|
||||
subroutine select_connected(i_generator,thr,E0,zmq_socket_push)
|
||||
use f77_zmq
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: i_generator
|
||||
double precision, intent(in) :: thr
|
||||
double precision, intent(in) :: E0(N_states)
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
|
||||
BEGIN_DOC
|
||||
! Select determinants connected to i_det by H
|
||||
END_DOC
|
||||
ASSERT (thr >= 0.d0)
|
||||
integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2)
|
||||
|
||||
double precision :: fock_diag_tmp(mo_tot_num)
|
||||
call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
|
||||
|
||||
integer :: k,l
|
||||
do l=1,N_generators_bitmask
|
||||
do k=1,N_int
|
||||
hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole,l), psi_det_generators(k,1,i_generator))
|
||||
hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole,l), psi_det_generators(k,2,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)) )
|
||||
enddo
|
||||
|
||||
call select_singles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,E0,zmq_socket_push)
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
subroutine receive_selected_determinants()
|
||||
use f77_zmq
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Receive via ZMQ the selected determinants
|
||||
END_DOC
|
||||
integer(ZMQ_PTR) :: zmq_socket_pull
|
||||
integer(ZMQ_PTR) :: new_zmq_pull_socket
|
||||
|
||||
integer(bit_kind) :: received_det(N_int,2)
|
||||
integer :: msg_size, rc
|
||||
msg_size = bit_kind*N_int*2
|
||||
|
||||
zmq_socket_pull = new_zmq_pull_socket()
|
||||
|
||||
do while (f77_zmq_recv(zmq_socket_pull, received_det, msg_size, 0) == msg_size)
|
||||
call debug_det(received_det,N_int)
|
||||
end do
|
||||
call end_zmq_pull_socket(zmq_socket_pull)
|
||||
|
||||
end
|
||||
|
||||
subroutine select_singles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,E0,zmq_socket_push)
|
||||
use f77_zmq
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Select determinants connected to i_det by H
|
||||
END_DOC
|
||||
integer, intent(in) :: i_generator
|
||||
double precision, intent(in) :: thr
|
||||
double precision, intent(in) :: fock_diag_tmp(mo_tot_num)
|
||||
integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2)
|
||||
double precision, intent(in) :: E0(N_states)
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
|
||||
|
||||
ASSERT (thr >= 0.d0)
|
||||
|
||||
integer :: i,j,k,l
|
||||
|
||||
integer :: msg_size
|
||||
msg_size = bit_kind*N_int*2
|
||||
|
||||
! Apply hole and particle masks
|
||||
! -----------------------------
|
||||
|
||||
integer(bit_kind) :: hole(N_int,2), particle(N_int,2)
|
||||
do k=1,N_int
|
||||
hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))
|
||||
hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2))
|
||||
particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1))
|
||||
particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2))
|
||||
enddo
|
||||
|
||||
|
||||
! Create lists of holes and particles
|
||||
! -----------------------------------
|
||||
|
||||
integer :: N_holes(2), N_particles(2)
|
||||
integer :: hole_list(N_int*bit_kind_size,2)
|
||||
integer :: particle_list(N_int*bit_kind_size,2)
|
||||
|
||||
call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
|
||||
call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
|
||||
|
||||
! Create excited determinants
|
||||
! ---------------------------
|
||||
|
||||
integer :: ispin, other_spin
|
||||
integer(bit_kind) :: exc_det(N_int,2), ion_det(N_int,2)
|
||||
|
||||
do k=1,N_int
|
||||
exc_det(k,1) = psi_det_generators(k,1,i_generator)
|
||||
exc_det(k,2) = psi_det_generators(k,2,i_generator)
|
||||
ion_det(k,1) = psi_det_generators(k,1,i_generator)
|
||||
ion_det(k,2) = psi_det_generators(k,2,i_generator)
|
||||
enddo
|
||||
|
||||
do ispin=1,2
|
||||
do k=1,N_int
|
||||
ion_det(k,ispin) = psi_det_generators(k,ispin,i_generator)
|
||||
enddo
|
||||
|
||||
do i=1, N_holes(ispin)
|
||||
integer :: i_hole
|
||||
i_hole = hole_list(i,ispin)
|
||||
|
||||
! Apply the hole
|
||||
integer :: j_hole, k_hole
|
||||
k_hole = ishft(i_hole-1,-bit_kind_shift)+1 ! N_int
|
||||
j_hole = i_hole-ishft(k_hole-1,bit_kind_shift)-1 ! bit index
|
||||
ion_det(k_hole,ispin) = ibclr(psi_det_generators(k_hole,ispin,i_generator),j_hole)
|
||||
|
||||
! Create the mini wave function where <i|H|psi_mini> = <i|H|psi>
|
||||
! --------------------------------------------------------------
|
||||
|
||||
! integer(bit_kind) :: psi_det_connected(N_int,2,psi_selectors_size)
|
||||
! double precision :: psi_coef_connected(psi_selectors_size,N_states)
|
||||
|
||||
|
||||
|
||||
integer :: idx_microlist(N_det_selectors * 4), ptr_microlist(0:mo_tot_num * 2 + 1), N_microlist(0:mo_tot_num * 2)
|
||||
integer(bit_kind) :: microlist(N_int, 2, N_det_selectors * 4)
|
||||
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)
|
||||
do j=1, ptr_microlist(mo_tot_num * 2 + 1) - 1
|
||||
psi_coef_microlist(j,:) = psi_selectors_coef(idx_microlist(j),:)
|
||||
enddo
|
||||
|
||||
if(ptr_microlist(mo_tot_num * 2 + 1) == 1) then
|
||||
cycle
|
||||
endif
|
||||
|
||||
! Create particles
|
||||
! ----------------
|
||||
|
||||
do j=1,N_particles(ispin)
|
||||
exc_det(k_hole,ispin) = ion_det(k_hole,ispin)
|
||||
|
||||
integer :: i_particle
|
||||
i_particle = particle_list(j,ispin)
|
||||
|
||||
! Apply the particle
|
||||
integer :: j_particle, k_particle
|
||||
k_particle = ishft(i_particle-1,-bit_kind_shift)+1 ! N_int
|
||||
j_particle = i_particle-ishft(k_particle-1,bit_kind_shift)-1 ! bit index
|
||||
exc_det(k_particle,ispin) = ibset(ion_det(k_particle,ispin),j_particle)
|
||||
|
||||
! TODO
|
||||
|
||||
logical, external :: is_in_wavefunction
|
||||
! TODO : Check connected to ref
|
||||
if (.not. is_in_wavefunction(exc_det,N_int)) then
|
||||
! Compute perturbative contribution and select determinant
|
||||
double precision :: i_H_psi_value(N_states), i_H_psi_value2(N_states)
|
||||
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 ?
|
||||
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)
|
||||
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
|
||||
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)
|
||||
|
||||
double precision :: delta_E, e_pert
|
||||
do k=1,N_states
|
||||
if (i_H_psi_value(k) == 0.d0) cycle
|
||||
delta_E = E0(k) - Hii
|
||||
if (delta_E < 0.d0) then
|
||||
e_pert = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E)
|
||||
else
|
||||
e_pert = 0.5d0 * ( dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E)
|
||||
endif
|
||||
if (dabs(e_pert) > thr) then
|
||||
integer :: rc
|
||||
rc = f77_zmq_send(zmq_socket_push, exc_det, msg_size,0)
|
||||
if (rc /= msg_size) then
|
||||
stop 'Unable to send selected determinant'
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
endif
|
||||
|
||||
! Reset exc_det
|
||||
exc_det(k_particle,ispin) = psi_det_generators(k_particle,ispin,i_generator)
|
||||
enddo ! j
|
||||
|
||||
! Reset ion_det
|
||||
ion_det(k_hole,ispin) = psi_det_generators(k_hole,ispin,i_generator)
|
||||
enddo ! i
|
||||
enddo ! ispin
|
||||
end
|
||||
|
||||
|
||||
|
||||
subroutine select_doubles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,E0,zmq_socket_push)
|
||||
use f77_zmq
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Select determinants connected to i_det by H
|
||||
END_DOC
|
||||
integer, intent(in) :: i_generator
|
||||
double precision, intent(in) :: thr
|
||||
double precision, intent(in) :: fock_diag_tmp(mo_tot_num)
|
||||
integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2)
|
||||
double precision, intent(in) :: E0(N_states)
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
|
||||
|
||||
ASSERT (thr >= 0.d0)
|
||||
|
||||
integer :: i,j,k,l,j1,j2,i1,i2
|
||||
|
||||
integer :: msg_size
|
||||
msg_size = bit_kind*N_int*2
|
||||
|
||||
! Apply hole and particle masks
|
||||
! -----------------------------
|
||||
|
||||
integer(bit_kind) :: hole(N_int,2), particle(N_int,2)
|
||||
do k=1,N_int
|
||||
hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))
|
||||
hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2))
|
||||
particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1))
|
||||
particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2))
|
||||
enddo
|
||||
|
||||
|
||||
! Create lists of holes and particles
|
||||
! -----------------------------------
|
||||
|
||||
integer :: N_holes(2), N_particles(2)
|
||||
integer :: hole_list(N_int*bit_kind_size,2)
|
||||
integer :: particle_list(N_int*bit_kind_size,2)
|
||||
|
||||
call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
|
||||
call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
|
||||
|
||||
! Create excited determinants
|
||||
! ---------------------------
|
||||
|
||||
integer :: ispin1, ispin2, other_spin
|
||||
integer(bit_kind) :: exc_det(N_int,2), ion_det(N_int,2)
|
||||
|
||||
do k=1,N_int
|
||||
exc_det(k,1) = psi_det_generators(k,1,i_generator)
|
||||
exc_det(k,2) = psi_det_generators(k,2,i_generator)
|
||||
ion_det(k,1) = psi_det_generators(k,1,i_generator)
|
||||
ion_det(k,2) = psi_det_generators(k,2,i_generator)
|
||||
enddo
|
||||
|
||||
do ispin1=1,2
|
||||
do ispin2=1,ispin1
|
||||
ion_det = psi_det_generators(k,1,i_generator)
|
||||
! do k=1,N_int
|
||||
! ion_det(k,1) = psi_det_generators(k,1,i_generator)
|
||||
! ion_det(k,2) = psi_det_generators(k,2,i_generator)
|
||||
! enddo
|
||||
|
||||
integer :: i_hole1, i_hole2, j_hole, k_hole
|
||||
do i1=1, N_holes(ispin1)
|
||||
do i2=i1+1, N_holes(ispin2)
|
||||
i_hole1 = hole_list(i,ispin1)
|
||||
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
|
||||
ion_det(k_hole,ispin1) = ibclr(psi_det_generators(k_hole,ispin1,i_generator),j_hole)
|
||||
|
||||
i_hole2 = hole_list(i,ispin2)
|
||||
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
|
||||
ion_det(k_hole,ispin2) = ibclr(psi_det_generators(k_hole,ispin2,i_generator),j_hole)
|
||||
|
||||
|
||||
! Create the mini wave function where <i|H|psi_mini> = <i|H|psi>
|
||||
! --------------------------------------------------------------
|
||||
|
||||
! integer(bit_kind) :: psi_det_connected(N_int,2,psi_selectors_size)
|
||||
! double precision :: psi_coef_connected(psi_selectors_size,N_states)
|
||||
|
||||
|
||||
|
||||
integer :: idx_microlist(N_det_selectors * 4), ptr_microlist(0:mo_tot_num * 2 + 1), N_microlist(0:mo_tot_num * 2)
|
||||
integer(bit_kind) :: microlist(N_int, 2, N_det_selectors * 4)
|
||||
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)
|
||||
do j=1, ptr_microlist(mo_tot_num * 2 + 1) - 1
|
||||
psi_coef_microlist(j,:) = psi_selectors_coef(idx_microlist(j),:) !!!!!! :
|
||||
enddo
|
||||
|
||||
if(ptr_microlist(mo_tot_num * 2 + 1) == 1) then
|
||||
cycle
|
||||
endif
|
||||
|
||||
! Create particles
|
||||
! ----------------
|
||||
|
||||
do j1=1,N_particles(ispin1)
|
||||
do j2=j1+1,N_particles(ispin2)
|
||||
exc_det = ion_det
|
||||
|
||||
integer :: i_particle2
|
||||
i_particle2 = particle_list(j2, ispin2)
|
||||
|
||||
! Apply the particle
|
||||
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
|
||||
exc_det(k_particle,ispin2) = ibset(ion_det(k_particle,ispin2),j_particle)
|
||||
|
||||
integer :: i_particle1
|
||||
i_particle1 = particle_list(j1,ispin1)
|
||||
|
||||
! Apply the particle
|
||||
integer :: j_particle, k_particle
|
||||
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
|
||||
exc_det(k_particle,ispin1) = ibset(ion_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
|
||||
sporb = i_particle1 + (ispin1 - 1) * mo_tot_num
|
||||
else
|
||||
sporb = i_particle2 + (ispin2 - 1) * mo_tot_num
|
||||
endif
|
||||
! TODO
|
||||
|
||||
logical, external :: is_in_wavefunction
|
||||
! TODO : Check connected to ref
|
||||
if (.not. is_in_wavefunction(exc_det,N_int)) then
|
||||
! Compute perturbative contribution and select determinant
|
||||
double precision :: i_H_psi_value(N_states), i_H_psi_value2(N_states)
|
||||
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,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)
|
||||
i_H_psi_value += i_H_psi_value2
|
||||
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)
|
||||
|
||||
double precision :: delta_E, e_pert
|
||||
do k=1,N_states
|
||||
if (i_H_psi_value(k) == 0.d0) cycle
|
||||
delta_E = E0(k) - Hii
|
||||
if (delta_E < 0.d0) then
|
||||
e_pert = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E)
|
||||
else
|
||||
e_pert = 0.5d0 * ( dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E)
|
||||
endif
|
||||
if (dabs(e_pert) > thr) then
|
||||
integer :: rc
|
||||
rc = f77_zmq_send(zmq_socket_push, exc_det, msg_size,0)
|
||||
if (rc /= msg_size) then
|
||||
stop 'Unable to send selected determinant'
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
endif
|
||||
|
||||
! Reset exc_det
|
||||
! exc_det(k_particle,ispin) = psi_det_generators(k_particle,ispin,i_generator)
|
||||
enddo ! j
|
||||
enddo
|
||||
! Reset ion_det
|
||||
! ion_det(k_hole,ispin) = psi_det_generators(k_hole,ispin,i_generator)
|
||||
enddo ! i
|
||||
enddo
|
||||
enddo ! ispin
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
|
||||
subroutine create_microlist_single(minilist, i_cur, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
|
||||
use bitmasks
|
||||
integer, intent(in) :: Nint, i_cur, N_minilist
|
||||
integer(bit_kind), intent(in) :: minilist(Nint,2,N_minilist), key_mask(Nint,2)
|
||||
|
||||
integer, intent(out) :: N_microlist(0:mo_tot_num*2), ptr_microlist(0:mo_tot_num*2+1), idx_microlist(N_minilist*4)
|
||||
integer(bit_kind), intent(out) :: microlist(Nint,2,N_minilist*4)
|
||||
|
||||
integer :: i,j,k,s,nt,n_element(2)
|
||||
integer :: list(Nint*bit_kind_size,2), cur_microlist(0:mo_tot_num*2+1)
|
||||
integer(bit_kind) :: key_mask_neg(Nint,2), mobileMask(Nint,2)
|
||||
integer :: mo_tot_num_2
|
||||
mo_tot_num_2 = mo_tot_num+mo_tot_num
|
||||
|
||||
|
||||
do i=1,Nint
|
||||
key_mask_neg(i,1) = not(key_mask(i,1))
|
||||
key_mask_neg(i,2) = not(key_mask(i,2))
|
||||
end do
|
||||
|
||||
do i=0,mo_tot_num_2
|
||||
N_microlist(i) = 0
|
||||
enddo
|
||||
|
||||
do i=1, N_minilist
|
||||
nt = 0
|
||||
do j=1,Nint
|
||||
mobileMask(j,1) = iand(key_mask_neg(j,1), minilist(j,1,i))
|
||||
mobileMask(j,2) = iand(key_mask_neg(j,2), minilist(j,2,i))
|
||||
nt += popcnt(mobileMask(j, 1)) + popcnt(mobileMask(j, 2))
|
||||
end do
|
||||
|
||||
if(nt > 3) then !! TOO MANY DIFFERENCES
|
||||
continue
|
||||
else if(nt < 3) then
|
||||
if(i < i_cur) then
|
||||
N_microlist = 0 !!!! PAST LINKED TO EVERYBODY!
|
||||
ptr_microlist = 1
|
||||
return
|
||||
else !! FUTUR LINKED TO EVERYBODY
|
||||
N_microlist(0) = N_microlist(0) + 1
|
||||
endif
|
||||
else
|
||||
call bitstring_to_list(mobileMask(1,1), list(1,1), n_element(1), Nint)
|
||||
call bitstring_to_list(mobileMask(1,2), list(1,2), n_element(2), Nint)
|
||||
|
||||
do s=1,2
|
||||
do j=1,n_element(s)
|
||||
nt = list(j,s) + mo_tot_num * (s-1)
|
||||
N_microlist(nt) = N_microlist(nt) + 1
|
||||
end do
|
||||
end do
|
||||
endif
|
||||
end do
|
||||
|
||||
ptr_microlist(0) = 1
|
||||
do i=1,mo_tot_num_2+1
|
||||
ptr_microlist(i) = ptr_microlist(i-1) + N_microlist(i-1)
|
||||
end do
|
||||
|
||||
do i=0,mo_tot_num_2+1
|
||||
cur_microlist(i) = ptr_microlist(i)
|
||||
end do
|
||||
|
||||
|
||||
do i=1, N_minilist
|
||||
do j=1,Nint
|
||||
mobileMask(j,1) = iand(key_mask_neg(j,1), minilist(j,1,i))
|
||||
mobileMask(j,2) = iand(key_mask_neg(j,2), minilist(j,2,i))
|
||||
end do
|
||||
|
||||
call bitstring_to_list(mobileMask(1,1), list(1,1), n_element(1), Nint)
|
||||
call bitstring_to_list(mobileMask(1,2), list(1,2), n_element(2), Nint)
|
||||
|
||||
|
||||
if(n_element(1) + n_element(2) < 3) then
|
||||
idx_microlist(cur_microlist(0)) = i
|
||||
do k=1,Nint
|
||||
microlist(k,1,cur_microlist(0)) = minilist(k,1,i)
|
||||
microlist(k,2,cur_microlist(0)) = minilist(k,2,i)
|
||||
enddo
|
||||
cur_microlist(0) = cur_microlist(0) + 1
|
||||
else
|
||||
do s = 1, 2
|
||||
do j=1,n_element(s)
|
||||
nt = list(j,s) + mo_tot_num * (s-1)
|
||||
idx_microlist(cur_microlist(nt)) = i
|
||||
do k=1,Nint
|
||||
microlist(k,1,cur_microlist(nt)) = minilist(k,1,i)
|
||||
microlist(k,2,cur_microlist(nt)) = minilist(k,2,i)
|
||||
enddo
|
||||
cur_microlist(nt) = cur_microlist(nt) + 1
|
||||
end do
|
||||
end do
|
||||
end if
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
|
||||
use bitmasks
|
||||
integer, intent(in) :: Nint, i_cur, N_minilist
|
||||
integer(bit_kind), intent(in) :: minilist(Nint,2,N_minilist), key_mask(Nint,2)
|
||||
|
||||
integer, intent(out) :: N_microlist(0:mo_tot_num*2), ptr_microlist(0:mo_tot_num*2+1), idx_microlist(N_minilist*4)
|
||||
integer(bit_kind), intent(out) :: microlist(Nint,2,N_minilist*4)
|
||||
|
||||
integer :: i,j,k,s,nt,n_element(2)
|
||||
integer :: list(Nint*bit_kind_size,2), cur_microlist(0:mo_tot_num*2+1)
|
||||
integer(bit_kind) :: key_mask_neg(Nint,2), mobileMask(Nint,2)
|
||||
integer :: mo_tot_num_2
|
||||
mo_tot_num_2 = mo_tot_num+mo_tot_num
|
||||
|
||||
|
||||
do i=1,Nint
|
||||
key_mask_neg(i,1) = not(key_mask(i,1))
|
||||
key_mask_neg(i,2) = not(key_mask(i,2))
|
||||
end do
|
||||
|
||||
do i=0,mo_tot_num_2
|
||||
N_microlist(i) = 0
|
||||
enddo
|
||||
|
||||
do i=1, N_minilist
|
||||
nt = 0
|
||||
do j=1,Nint
|
||||
mobileMask(j,1) = iand(key_mask_neg(j,1), minilist(j,1,i))
|
||||
mobileMask(j,2) = iand(key_mask_neg(j,2), minilist(j,2,i))
|
||||
nt += popcnt(mobileMask(j, 1)) + popcnt(mobileMask(j, 2))
|
||||
end do
|
||||
|
||||
if(nt > 4) then !! TOO MANY DIFFERENCES
|
||||
continue
|
||||
else if(nt < 3 .and. i < i_cur) then
|
||||
N_microlist = 0 !!!! PAST LINKED TO EVERYBODY!
|
||||
ptr_microlist = 1
|
||||
return
|
||||
else if(nt == 4) then
|
||||
call bitstring_to_list(mobileMask(1,1), list(1,1), n_element(1), Nint)
|
||||
call bitstring_to_list(mobileMask(1,2), list(1,2), n_element(2), Nint)
|
||||
|
||||
do s=1,2
|
||||
do j=1,n_element(s)
|
||||
nt = list(j,s) + mo_tot_num * (s-1)
|
||||
N_microlist(nt) = N_microlist(nt) + 1
|
||||
end do
|
||||
end do
|
||||
else
|
||||
N_microlist(0) = N_microlist(0) + 1
|
||||
endif
|
||||
end do
|
||||
|
||||
ptr_microlist(0) = 1
|
||||
do i=1,mo_tot_num_2+1
|
||||
ptr_microlist(i) = ptr_microlist(i-1) + N_microlist(i-1)
|
||||
end do
|
||||
|
||||
do i=0,mo_tot_num_2+1
|
||||
cur_microlist(i) = ptr_microlist(i)
|
||||
end do
|
||||
|
||||
|
||||
do i=1, N_minilist
|
||||
do j=1,Nint
|
||||
mobileMask(j,1) = iand(key_mask_neg(j,1), minilist(j,1,i))
|
||||
mobileMask(j,2) = iand(key_mask_neg(j,2), minilist(j,2,i))
|
||||
end do
|
||||
|
||||
call bitstring_to_list(mobileMask(1,1), list(1,1), n_element(1), Nint)
|
||||
call bitstring_to_list(mobileMask(1,2), list(1,2), n_element(2), Nint)
|
||||
|
||||
|
||||
if(n_element(1) + n_element(2) < 4) then
|
||||
idx_microlist(cur_microlist(0)) = i
|
||||
do k=1,Nint
|
||||
microlist(k,1,cur_microlist(0)) = minilist(k,1,i)
|
||||
microlist(k,2,cur_microlist(0)) = minilist(k,2,i)
|
||||
enddo
|
||||
cur_microlist(0) = cur_microlist(0) + 1
|
||||
else
|
||||
do s = 1, 2
|
||||
do j=1,n_element(s)
|
||||
nt = list(j,s) + mo_tot_num * (s-1)
|
||||
idx_microlist(cur_microlist(nt)) = i
|
||||
do k=1,Nint
|
||||
microlist(k,1,cur_microlist(nt)) = minilist(k,1,i)
|
||||
microlist(k,2,cur_microlist(nt)) = minilist(k,2,i)
|
||||
enddo
|
||||
cur_microlist(nt) = cur_microlist(nt) + 1
|
||||
end do
|
||||
end do
|
||||
end if
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
Loading…
Reference in New Issue
Block a user