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in progress - define number of determinants to add

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This commit is contained in:
Yann Garniron 2016-07-19 10:15:26 +02:00
parent 6f63767823
commit 59ace2439e
5 changed files with 394 additions and 104 deletions
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1
plugins/Full_CI/full_ci.irp.f
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@ -42,6 +42,7 @@ program full_ci
print*,'Beginning the selection ...' print*,'Beginning the selection ...'
E_CI_before = CI_energy E_CI_before = CI_energy
do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max) do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
print *, selection_criterion, "*******************"
n_det_before = N_det n_det_before = N_det
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st) call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)

190
plugins/Full_CI_ZMQ/fci_zmq.irp.f
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@ -1,5 +1,119 @@
program Full_CI_ZMQ
program fci_zmq
implicit none
integer :: i,k
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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)
provide selection_criterion
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)
!selection_criterion = 1d-7
print *, selection_criterion, "+++++++++++++++++++++++++++++++++++++++", N_det
n_det_before = N_det
! call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
call ZMQ_selection()
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 * 0.1d0
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
! if(do_pt2_end)then
! print*,'Last iteration only to compute the PT2'
! threshold_selectors = 1.d0
! threshold_generators = 0.999d0
! call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)
!
! print *, 'Final step'
! print *, 'N_det = ', N_det
! print *, 'N_states = ', N_states
! print *, 'PT2 = ', pt2
! print *, 'E = ', CI_energy
! print *, 'E+PT2 = ', CI_energy+pt2
! print *, '-----'
! call ezfio_set_full_ci_energy_pt2(CI_energy+pt2)
! endif
call save_wavefunction
end
subroutine ZMQ_selection()
use f77_zmq use f77_zmq
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -7,14 +121,11 @@ program Full_CI_ZMQ
END_DOC END_DOC
integer :: i,ithread integer :: i,ithread
integer(ZMQ_PTR) :: zmq_socket_push integer(ZMQ_PTR) :: zmq_socket_push
integer(ZMQ_PTR), external :: new_zmq_push_socket integer(ZMQ_PTR), external :: new_zmq_push_socket
zmq_context = f77_zmq_ctx_new () zmq_context = f77_zmq_ctx_new ()
PROVIDE H_apply_buffer_allocated PROVIDE H_apply_buffer_allocated
! do while (N_det < N_det_max)
PROVIDE ci_electronic_energy PROVIDE ci_electronic_energy
PROVIDE nproc PROVIDE nproc
!$OMP PARALLEL PRIVATE(i,ithread,zmq_socket_push) num_threads(nproc+1) !$OMP PARALLEL PRIVATE(i,ithread,zmq_socket_push) num_threads(nproc+1)
@ -22,13 +133,12 @@ program Full_CI_ZMQ
if (ithread == 0) then if (ithread == 0) then
call receive_selected_determinants() call receive_selected_determinants()
else else
zmq_socket_push = new_zmq_push_socket() zmq_socket_push = new_zmq_push_socket(1)
do i=ithread,N_det_generators,nproc do i=ithread,N_det_generators,nproc
print *, i, "/", N_det_generators print *, i, "/", N_det_generators
call select_connected(i, 1.d-7, ci_electronic_energy,zmq_socket_push) call select_connected(i, max(100, N_det), ci_electronic_energy,zmq_socket_push)
enddo enddo
print *, "END .... "
if (ithread == 1) then if (ithread == 1) then
integer :: rc integer :: rc
@ -37,12 +147,68 @@ program Full_CI_ZMQ
stop 'Error sending termination signal' stop 'Error sending termination signal'
endif endif
endif endif
call end_zmq_push_socket(zmq_socket_push, 0) call end_zmq_push_socket(zmq_socket_push, 1)
endif endif
!$OMP END PARALLEL !$OMP END PARALLEL
call copy_H_apply_buffer_to_wf() call copy_H_apply_buffer_to_wf()
call diagonalize_CI
call save_wavefunction()
! end do
end end
! 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), external :: new_zmq_push_socket
! zmq_context = f77_zmq_ctx_new ()
! PROVIDE H_apply_buffer_allocated
!
! do while (N_det < N_det_max)
!
! PROVIDE ci_electronic_energy
! PROVIDE nproc
! !$OMP PARALLEL PRIVATE(i,ithread,zmq_socket_push) num_threads(nproc+1)
! ithread = omp_get_thread_num()
! if (ithread == 0) then
! call receive_selected_determinants()
! else
! zmq_socket_push = new_zmq_push_socket(0)
!
! do i=ithread,N_det_generators,nproc
! print *, i , "/", N_det_generators
! call select_connected(i, 1.d-7, ci_electronic_energy,zmq_socket_push)
! enddo
! print *, "END .... "
!
! if (ithread == 1) then
! integer :: rc
! rc = f77_zmq_send(zmq_socket_push,0,1,0)
! if (rc /= 1) then
! stop 'Error sending termination signal'
! endif
! endif
! call end_zmq_push_socket(zmq_socket_push, 0)
! endif
! !$OMP END PARALLEL
! call copy_H_apply_buffer_to_wf()
! call diagonalize_CI()
! call save_wavefunction()
! end do
!
! end

289
plugins/Full_CI_ZMQ/selection.irp.f
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@ -1,30 +1,28 @@
subroutine select_connected(i_generator,thr,E0,zmq_socket_push)
subroutine select_connected(i_generator,N,E0,zmq_socket_push)
use f77_zmq use f77_zmq
use bitmasks use bitmasks
use selection_types
implicit none implicit none
integer, intent(in) :: i_generator integer, intent(in) :: i_generator
double precision, intent(in) :: thr integer, intent(in) :: N
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
BEGIN_DOC BEGIN_DOC
! Select determinants connected to i_det by H ! Select determinants connected to i_det by H
END_DOC END_DOC
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(2,mo_tot_num+1) double precision :: fock_diag_tmp(2,mo_tot_num+1)
! print *, i_generator, "MM"
! return
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
type(selection_buffer) :: buf
call create_selection_buffer(N, N*2, buf)
buf%mini = 1d-7
do l=1,N_generators_bitmask do l=1,N_generators_bitmask
do k=1,N_int 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,1) = iand(generators_bitmask(k,1,s_hole,l), psi_det_generators(k,1,i_generator))
@ -37,13 +35,93 @@ subroutine select_connected(i_generator,thr,E0,zmq_socket_push)
particle_mask(k,:) = hole_mask(k,:) particle_mask(k,:) = hole_mask(k,:)
enddo enddo
call select_singles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,E0,zmq_socket_push) call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,buf)
call select_doubles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,E0,zmq_socket_push) call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,buf)
enddo enddo
call sort_selection_buffer(buf)
! 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
! do k=1,buf%cur
! print *, buf%val(k)
! call debug_det(buf%det(1,1,k), N_int)
! end do
end end
subroutine create_selection_buffer(N, siz, res)
use selection_types
implicit none
integer, intent(in) :: N, siz
type(selection_buffer), intent(out) :: res
allocate(res%det(N_int, 2, siz), res%val(siz))
res%val = 0d0
res%det = 0_8
res%N = N
res%mini = 0d0
res%cur = 0
end subroutine
subroutine add_to_selection_buffer(b, det, val)
use selection_types
implicit none
type(selection_buffer), intent(inout) :: b
integer(bit_kind), intent(in) :: det(N_int, 2)
double precision, intent(in) :: val
integer :: i
if(dabs(val) >= b%mini) then
b%cur += 1
b%det(:,:,b%cur) = det(:,:)
b%val(b%cur) = val
if(b%cur == size(b%val)) then
call sort_selection_buffer(b)
end if
end if
end subroutine
subroutine sort_selection_buffer(b)
use selection_types
implicit none
type(selection_buffer), intent(inout) :: b
double precision, allocatable :: vals(:), absval(:)
integer, allocatable :: iorder(:)
integer(bit_kind), allocatable :: detmp(:,:,:)
integer :: i, nmwen
nmwen = min(b%N, b%cur)
allocate(iorder(b%cur), detmp(N_int, 2, nmwen), absval(b%cur), vals(nmwen))
absval = -dabs(b%val(:b%cur))
do i=1,b%cur
iorder(i) = i
end do
call dsort(absval, iorder, b%cur)
do i=1, nmwen
detmp(:,:,i) = b%det(:,:,iorder(i))
vals(i) = b%val(iorder(i))
end do
b%det(:,:,:nmwen) = detmp(:,:,:)
b%det(:,:,nmwen+1:) = 0_bit_kind
b%val(:nmwen) = vals(:)
b%val(nmwen+1:) = 0d0
b%mini = dabs(b%val(nmwen))
b%cur = nmwen
end subroutine
subroutine receive_selected_determinants() subroutine receive_selected_determinants()
use f77_zmq use f77_zmq
use bitmasks use bitmasks
@ -51,62 +129,48 @@ subroutine receive_selected_determinants()
BEGIN_DOC BEGIN_DOC
! Receive via ZMQ the selected determinants ! Receive via ZMQ the selected determinants
END_DOC END_DOC
integer(ZMQ_PTR) :: zmq_socket_pull integer(ZMQ_PTR) :: zmq_socket_pull
integer(ZMQ_PTR), external :: new_zmq_pull_socket integer(ZMQ_PTR), external :: new_zmq_pull_socket
integer(bit_kind) :: received_det(N_int,2), shtak(N_int, 2, 100) integer(bit_kind) :: received_det(N_int,2), shtak(N_int, 2, 10000)
integer :: msg_size, rc integer :: msg_size, rc
integer :: acc, tac, j, robin integer :: acc, j, robin
logical, external :: detEq, is_in_wavefunction
acc = 0 acc = 0
tac = 0
robin = 0 robin = 0
msg_size = bit_kind*N_int*2 msg_size = bit_kind*N_int*2
zmq_socket_pull = new_zmq_pull_socket() zmq_socket_pull = new_zmq_pull_socket()
grab : do while (f77_zmq_recv(zmq_socket_pull, received_det, msg_size, 0) == msg_size) grab : do while (f77_zmq_recv(zmq_socket_pull, received_det, msg_size, 0) == msg_size)
tac += 1
if (is_in_wavefunction(received_det,N_int)) stop "???..."
do j=1,acc
if(detEq(received_det, shtak(1,1,j), N_int)) then
cycle grab
endif
end do
acc += 1 acc += 1
shtak(:,:,acc) = received_det shtak(:,:,acc) = received_det
print *, acc, size(shtak, 3)
if(acc == size(shtak, 3)) then if(acc == size(shtak, 3)) then
print *, robin, nproc
call fill_H_apply_buffer_no_selection(acc,shtak,N_int,robin) call fill_H_apply_buffer_no_selection(acc,shtak,N_int,robin)
acc = 0 acc = 0
robin += 1 robin += 1
if(robin == nproc) robin = 0 if(robin == nproc) robin = 0
end if end if
call debug_det(received_det,N_int)
print *, "tot ", acc, tac
end do grab end do grab
print *, "tot ", acc, tac
call fill_H_apply_buffer_no_selection(acc,shtak,N_int,robin) call fill_H_apply_buffer_no_selection(acc,shtak,N_int,robin)
call end_zmq_pull_socket(zmq_socket_pull) call end_zmq_pull_socket(zmq_socket_pull)
end end
subroutine select_singles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,E0,zmq_socket_push) subroutine select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,buf)
use f77_zmq use f77_zmq
use bitmasks use bitmasks
use selection_types
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Select determinants connected to i_det by H ! Select determinants connected to i_det by H
END_DOC END_DOC
integer, intent(in) :: i_generator integer, intent(in) :: i_generator
double precision, intent(in) :: thr
double precision, intent(in) :: fock_diag_tmp(mo_tot_num) 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) 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 type(selection_buffer), intent(inout) :: buf
ASSERT (thr >= 0.d0)
integer :: i,j,k,l integer :: i,j,k,l
@ -147,6 +211,20 @@ subroutine select_singles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,
ion_det(k,2) = psi_det_generators(k,2,i_generator) ion_det(k,2) = psi_det_generators(k,2,i_generator)
enddo enddo
! 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 :: ptr_microlist(0:mo_tot_num * 2 + 1), N_microlist(0:mo_tot_num * 2)
integer, allocatable :: idx_microlist(:)
integer(bit_kind), allocatable :: microlist(:, :, :)
double precision, allocatable :: psi_coef_microlist(:,:)
allocate(microlist(N_int, 2, N_det_selectors * 4), psi_coef_microlist(psi_selectors_size * 4, N_states), idx_microlist(N_det_selectors * 4))
do ispin=1,2 do ispin=1,2
! do k=1,N_int ! do k=1,N_int
! ion_det(k,ispin) = psi_det_generators(k,ispin,i_generator) ! ion_det(k,ispin) = psi_det_generators(k,ispin,i_generator)
@ -165,17 +243,6 @@ subroutine select_singles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,
! ion_det(k_hole,ispin) = ibclr(psi_det_generators(k_hole,ispin,i_generator),j_hole) ! ion_det(k_hole,ispin) = ibclr(psi_det_generators(k_hole,ispin,i_generator),j_hole)
ion_det(k_hole,ispin) = ibclr(ion_det(k_hole,ispin),j_hole) ion_det(k_hole,ispin) = ibclr(ion_det(k_hole,ispin),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) call create_microlist_single(psi_selectors, i_generator, N_det_selectors, ion_det, microlist, idx_microlist, N_microlist, ptr_microlist, N_int)
@ -242,12 +309,8 @@ subroutine select_singles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,
endif endif
if (dabs(e_pert) > thr) then if (dabs(e_pert) >= buf%mini) then
integer :: rc call add_to_selection_buffer(buf, exc_det, e_pert)
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 endif
@ -266,20 +329,19 @@ end
subroutine select_doubles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,E0,zmq_socket_push) subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0, buf)
use f77_zmq use f77_zmq
use bitmasks use bitmasks
use selection_types
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Select determinants connected to i_det by H ! Select determinants connected to i_det by H
END_DOC END_DOC
integer, intent(in) :: i_generator integer, intent(in) :: i_generator
double precision, intent(in) :: thr
double precision, intent(in) :: fock_diag_tmp(mo_tot_num) 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) 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 type(selection_buffer), intent(inout) :: buf
ASSERT (thr >= 0.d0)
integer :: i,j,k,l,j1,j2,i1,i2,ib,jb integer :: i,j,k,l,j1,j2,i1,i2,ib,jb
@ -313,6 +375,24 @@ subroutine select_doubles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,
integer :: ispin1, ispin2, other_spin integer :: ispin1, ispin2, other_spin
integer(bit_kind) :: exc_det(N_int,2), ion_det(N_int,2) integer(bit_kind) :: exc_det(N_int,2), ion_det(N_int,2)
integer :: ptr_microlist(0:mo_tot_num * 2 + 1), N_microlist(0:mo_tot_num * 2)
double precision, allocatable :: psi_coef_microlist(:,:)
integer :: ptr_tmicrolist(0:mo_tot_num * 2 + 1), N_tmicrolist(0:mo_tot_num * 2)
double precision, allocatable :: psi_coef_tmicrolist(:,:)
integer, allocatable :: idx_tmicrolist(:), idx_microlist(:)
integer(bit_kind), allocatable :: microlist(:,:,:), tmicrolist(:,:,:)
integer :: ptr_futur_microlist(0:mo_tot_num * 2 + 1), ptr_futur_tmicrolist(0:mo_tot_num * 2 + 1)
integer :: N_futur_microlist(0:mo_tot_num * 2), N_futur_tmicrolist(0:mo_tot_num * 2)
allocate(idx_tmicrolist(N_det_selectors * 4), idx_microlist(N_det_selectors * 4))
allocate(microlist(N_int, 2, N_det_selectors * 4), tmicrolist(N_int, 2, N_det_selectors * 4))
allocate(psi_coef_tmicrolist(psi_selectors_size * 4, N_states), psi_coef_microlist(psi_selectors_size * 4, N_states))
do k=1,N_int do k=1,N_int
exc_det(k,1) = psi_det_generators(k,1,i_generator) exc_det(k,1) = psi_det_generators(k,1,i_generator)
exc_det(k,2) = psi_det_generators(k,2,i_generator) exc_det(k,2) = psi_det_generators(k,2,i_generator)
@ -340,27 +420,14 @@ subroutine select_doubles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,
ion_det(k_hole,ispin2) = ibclr(ion_det(k_hole,ispin2),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>
! --------------------------------------------------------------
! 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)
integer :: idx_tmicrolist(N_det_selectors * 4), ptr_tmicrolist(0:mo_tot_num * 2 + 1), N_tmicrolist(0:mo_tot_num * 2)
integer(bit_kind) :: tmicrolist(N_int, 2, N_det_selectors * 4)
double precision :: psi_coef_tmicrolist(psi_selectors_size * 4, N_states)
call create_microlist_double(psi_selectors, i_generator, N_det_selectors, ion_det, & call create_microlist_double(psi_selectors, i_generator, N_det_selectors, ion_det, &
microlist, idx_microlist, N_microlist, ptr_microlist, & microlist, idx_microlist, N_microlist, ptr_microlist, &
tmicrolist, idx_tmicrolist, N_tmicrolist, ptr_tmicrolist, & tmicrolist, idx_tmicrolist, N_tmicrolist, ptr_tmicrolist, &
N_int) N_int)
if(N_microlist(0) > 0 .and. idx_microlist(1) < i_generator) cycle
call create_futur_ptr(ptr_microlist, idx_microlist, ptr_futur_microlist, N_futur_microlist, i_generator)
call create_futur_ptr(ptr_tmicrolist, idx_tmicrolist, ptr_futur_tmicrolist, N_futur_tmicrolist, i_generator)
do j=1, ptr_microlist(mo_tot_num * 2 + 1) - 1 do j=1, ptr_microlist(mo_tot_num * 2 + 1) - 1
@ -388,7 +455,7 @@ subroutine select_doubles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,
exc_det = ion_det exc_det = ion_det
i_particle2 = particle_list(j2, ispin2) i_particle2 = particle_list(j2, ispin2)
integer :: p1, p2 integer :: p1, p2, sporb
p2 = i_particle2 + (ispin2 - 1) * mo_tot_num p2 = i_particle2 + (ispin2 - 1) * mo_tot_num
@ -420,13 +487,15 @@ subroutine select_doubles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,
logical, external :: is_in_wavefunction logical, external :: is_in_wavefunction
logical :: nok logical :: nok
! TODO : Check connected to ref ! TODO : Check connected to ref
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_value = 0d0
i_H_psi_value2 = 0d0 i_H_psi_value2 = 0d0
integer :: sporb
! 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) ! 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)
@ -435,17 +504,22 @@ subroutine select_doubles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,
! if(nok) cycle ! if(nok) cycle
nok = .false. nok = .false.
call check_past(exc_det, microlist(1,1,ptr_microlist(sporb)), idx_microlist(ptr_microlist(sporb)), N_microlist(sporb), i_generator, nok, N_int) !call check_past(exc_det, microlist(1,1,ptr_microlist(sporb)), idx_microlist(ptr_microlist(sporb)), N_microlist(sporb), i_generator, nok, N_int)
call check_past_s(exc_det, microlist(1,1,ptr_microlist(sporb)), N_microlist(sporb) - N_futur_microlist(sporb), nok, N_int)
if(nok) cycle if(nok) cycle
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) if(N_futur_microlist(0) > 0) call i_H_psi(exc_det,microlist(1,1,ptr_futur_microlist(0)),psi_coef_microlist(ptr_futur_microlist(0), 1),N_int,N_futur_microlist(0),psi_selectors_size*4,N_states,i_H_psi_value)
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) if(N_futur_microlist(sporb) > 0) call i_H_psi(exc_det,microlist(1,1,ptr_futur_microlist(sporb)),psi_coef_microlist(ptr_futur_microlist(sporb), 1),N_int,N_futur_microlist(sporb),psi_selectors_size*4,N_states,i_H_psi_value2)
! if(N_microlist(0) > 0) call i_H_psi(exc_det,microlist,psi_coef_microlist(ptr_microlist(0), 1),N_int,N_microlist(0),psi_selectors_size*4,N_states,i_H_psi_value)
! 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_value + i_H_psi_value2 i_H_psi_value = i_H_psi_value + i_H_psi_value2
integer :: c1, c2 integer :: c1, c2
double precision :: hij double precision :: hij
c1 = ptr_tmicrolist(p1) c1 = ptr_futur_tmicrolist(p1)
c2 = ptr_tmicrolist(p2) c2 = ptr_futur_tmicrolist(p2)
do while(.true.) do while(.true.)
if(c1 >= ptr_tmicrolist(p1+1) .or. c2 >= ptr_tmicrolist(p2+1)) then if(c1 >= ptr_tmicrolist(p1+1) .or. c2 >= ptr_tmicrolist(p2+1)) then
call i_H_psi(exc_det,tmicrolist(1,1,c1),psi_coef_tmicrolist(c1, 1),N_int, ptr_tmicrolist(p1+1)-c1 ,psi_selectors_size*4,N_states,i_H_psi_value2) call i_H_psi(exc_det,tmicrolist(1,1,c1),psi_coef_tmicrolist(c1, 1),N_int, ptr_tmicrolist(p1+1)-c1 ,psi_selectors_size*4,N_states,i_H_psi_value2)
@ -475,6 +549,7 @@ subroutine select_doubles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,
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
delta_E = E0(k) - Hii delta_E = E0(k) - Hii
@ -483,15 +558,19 @@ subroutine select_doubles(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) >= buf%mini) then
integer :: rc if (.not. is_in_wavefunction(exc_det,N_int)) then
rc = f77_zmq_send(zmq_socket_push, exc_det, msg_size,0) call add_to_selection_buffer(buf, exc_det, e_pert)
if (rc /= msg_size) then
stop 'Unable to send selected determinant'
endif endif
endif endif
enddo enddo
endif ! endif ! iwf
! Reset exc_det ! Reset exc_det
! exc_det(k_particle,ispin) = psi_det_generators(k_particle,ispin,i_generator) ! exc_det(k_particle,ispin) = psi_det_generators(k_particle,ispin,i_generator)
@ -507,6 +586,25 @@ end
subroutine create_futur_ptr(ptr_microlist, idx_microlist, ptr_futur_microlist, N_futur_microlist, i_generator)
integer, intent(in) :: ptr_microlist(0:mo_tot_num * 2 + 1), idx_microlist(*), i_generator
integer, intent(out) :: ptr_futur_microlist(0:mo_tot_num * 2 + 1), N_futur_microlist(0:mo_tot_num * 2)
integer :: i, j
N_futur_microlist = 0
do i=0,mo_tot_num*2
ptr_futur_microlist(i) = ptr_microlist(i+1)
do j=ptr_microlist(i), ptr_microlist(i+1) - 1
if(idx_microlist(j) >= i_generator) then
ptr_futur_microlist(i) = j
N_futur_microlist(i) = ptr_microlist(i+1) - j
exit
end if
end do
end do
end subroutine
subroutine create_microlist_single(minilist, i_cur, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint) subroutine create_microlist_single(minilist, i_cur, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
use bitmasks use bitmasks
integer, intent(in) :: Nint, i_cur, N_minilist integer, intent(in) :: Nint, i_cur, N_minilist
@ -644,7 +742,7 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl
end do end do
if(nt > 4) then !! TOO MANY DIFFERENCES if(nt > 4) then !! TOO MANY DIFFERENCES
continue cycle
else if(nt < 3) then else if(nt < 3) then
if(i < i_cur) then if(i < i_cur) then
N_microlist = 0 !!!! PAST LINKED TO EVERYBODY! N_microlist = 0 !!!! PAST LINKED TO EVERYBODY!
@ -750,5 +848,26 @@ subroutine check_past(det, list, idx, N, cur, ok, Nint)
end do end do
end subroutine end subroutine
subroutine check_past_s(det, list, N, ok, Nint)
implicit none
use bitmasks
integer(bit_kind), intent(in) :: det(Nint, 2), list(Nint, 2, N)
integer, intent(in) :: Nint, N
logical, intent(out) :: ok
integer :: i,s,ni
ok = .false.
do i=1,N
!if(idx(i) >= cur) exit
s = 0
do ni=1,Nint
s += popcnt(xor(det(ni,1), list(ni,1,i))) + popcnt(xor(det(ni,2), list(ni,2,i)))
end do
if(s <= 4) then
ok = .true.
return
end if
end do
end subroutine

3
plugins/mrcepa0/dressing_slave.irp.f
View File

@ -483,9 +483,6 @@ end
integer :: KKsize = 1000000 integer :: KKsize = 1000000
! -459.6346665282306
! -459.6346665282306
call new_parallel_job(zmq_to_qp_run_socket,'mrsc2') call new_parallel_job(zmq_to_qp_run_socket,'mrsc2')

7
src/Determinants/H_apply.template.f
View File

@ -14,6 +14,13 @@ subroutine $subroutine_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl
$declarations $declarations
! print *, "bbbbbbbbbbbbbbb"
! call debug_det(key_in, N_int)
! call debug_det(hole_1, N_int)
! call debug_det(hole_2, N_int)
! call debug_det(particl_1, N_int)
! call debug_det(particl_2, N_int)
! print *, "eeeeeeeeeeeeeeee"
highest = 0 highest = 0
do k=1,N_int*bit_kind_size do k=1,N_int*bit_kind_size