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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-25 13:53:49 +01:00

Removed prints

This commit is contained in:
Anthony Scemama 2018-09-26 16:39:57 +02:00
parent 118bdba3f9
commit d0a5e7d253
3 changed files with 15 additions and 249 deletions

View File

@ -211,8 +211,7 @@ END_PROVIDER
dress_N_cp = m-1 dress_N_cp = m-1
if (dress_N_cp == 0) then if (dress_N_cp == 0) then
print *, irp_here, 'dress_N_cp = 0' dress_N_cp = 1
stop -1
endif endif
dress_R1_(dress_N_cp) = N_j dress_R1_(dress_N_cp) = N_j

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@ -148,7 +148,6 @@ subroutine run_dress_slave(thread,iproce,energy)
edI_index(n_tasks) = i edI_index(n_tasks) = i
end if end if
end do end do
write(0,*) 'will send', will_send, n_tasks
call push_dress_results(zmq_socket_push, will_send, sum_f, edI_task, edI_index, & call push_dress_results(zmq_socket_push, will_send, sum_f, edI_task, edI_index, &
breve_delta_m, task_buf, n_tasks) breve_delta_m, task_buf, n_tasks)
end if end if

View File

@ -1,85 +1,15 @@
use selection_types
BEGIN_PROVIDER [ double precision, global_sum_alpha2, (N_states) ]
&BEGIN_PROVIDER [ double precision, slave_sum_alpha2, (N_states, Nproc) ]
global_sum_alpha2 = 0d0
slave_sum_alpha2 = 0d0
END_PROVIDER
BEGIN_PROVIDER [ double precision, fock_diag_tmp_, (2,mo_tot_num+1,Nproc) ] BEGIN_PROVIDER [ double precision, fock_diag_tmp_, (2,mo_tot_num+1,Nproc) ]
&BEGIN_PROVIDER [ integer, n_det_add ]
&BEGIN_PROVIDER [ double precision, a_h_i, (N_det, Nproc) ] &BEGIN_PROVIDER [ double precision, a_h_i, (N_det, Nproc) ]
&BEGIN_PROVIDER [ double precision, a_s2_i, (N_det, Nproc) ] &BEGIN_PROVIDER [ double precision, a_s2_i, (N_det, Nproc) ]
&BEGIN_PROVIDER [ type(selection_buffer), sb, (Nproc) ]
&BEGIN_PROVIDER [ type(selection_buffer), global_sb ]
&BEGIN_PROVIDER [ type(selection_buffer), mini_sb ]
&BEGIN_PROVIDER [ double precision, N_det_increase_factor ]
implicit none implicit none
fock_diag_tmp_(:,:,:) = 0.d0
integer :: i integer :: i
N_det_increase_factor = dble(N_states) fock_diag_tmp_(:,:,:) = 0.d0
n_det_add = max(1, int(float(N_det) * N_det_increase_factor))
call create_selection_buffer(n_det_add, n_det_add*2, global_sb)
call create_selection_buffer(n_det_add, n_det_add*2, mini_sb)
do i=1,Nproc
call create_selection_buffer(n_det_add, n_det_add*2, sb(i))
end do
a_h_i = 0d0 a_h_i = 0d0
a_s2_i = 0d0 a_s2_i = 0d0
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer, N_dress_int_buffer ]
&BEGIN_PROVIDER [ integer, N_dress_double_buffer ]
&BEGIN_PROVIDER [ integer, N_dress_det_buffer ]
implicit none
N_dress_int_buffer = 1
N_dress_double_buffer = n_det_add+N_states
N_dress_det_buffer = n_det_add
END_PROVIDER
subroutine generator_done(i_gen, int_buf, double_buf, det_buf, N_buf, iproc)
implicit none
integer, intent(in) :: i_gen, iproc
integer, intent(out) :: int_buf(N_dress_int_buffer), N_buf(3)
double precision, intent(out) :: double_buf(N_dress_double_buffer)
integer(bit_kind), intent(out) :: det_buf(N_int, 2, N_dress_det_buffer)
integer :: i
int_buf(:) = 0
call sort_selection_buffer(sb(iproc))
if(sb(iproc)%cur > 0) then
!$OMP CRITICAL
call merge_selection_buffers(sb(iproc), mini_sb)
!call sort_selection_buffer(mini_sb)
do i=1,Nproc
mini_sb%mini = min(sb(i)%mini, mini_sb%mini)
end do
do i=1,Nproc
sb(i)%mini = mini_sb%mini
end do
!$OMP END CRITICAL
end if
call truncate_to_mini(sb(iproc))
det_buf(:,:,:sb(iproc)%cur) = sb(iproc)%det(:,:,:sb(iproc)%cur)
double_buf(:sb(iproc)%cur) = sb(iproc)%val(:sb(iproc)%cur)
double_buf(sb(iproc)%cur+1:sb(iproc)%cur+N_states) = slave_sum_alpha2(:,iproc)
N_buf(1) = 1
N_buf(2) = sb(iproc)%cur+N_states
N_buf(3) = sb(iproc)%cur
sb(iproc)%cur = 0
slave_sum_alpha2(:,iproc) = 0d0
end subroutine
subroutine generator_start(i_gen, iproc) subroutine generator_start(i_gen, iproc)
implicit none implicit none
integer, intent(in) :: i_gen, iproc integer, intent(in) :: i_gen, iproc
@ -89,159 +19,31 @@ subroutine generator_start(i_gen, iproc)
end subroutine end subroutine
subroutine dress_pulled(ind, int_buf, double_buf, det_buf, N_buf) subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
use bitmasks
implicit none
integer, intent(in) :: ind, N_buf(3)
integer, intent(in) :: int_buf(*)
double precision, intent(in) :: double_buf(*)
integer(bit_kind), intent(in) :: det_buf(N_int,2,*)
integer :: i
do i=1,N_buf(3)
call add_to_selection_buffer(global_sb, det_buf(1,1,i), double_buf(i))
end do
if(N_buf(3) + N_states /= N_buf(2)) stop "buf size"
!$OMP CRITICAL
global_sum_alpha2(:) += double_buf(N_buf(3)+1:N_buf(2))
!$OMP END CRITICAL
end subroutine
subroutine delta_ij_done()
use bitmasks
implicit none
integer :: i, old_det_gen
integer(bit_kind), allocatable :: old_generators(:,:,:)
allocate(old_generators(N_int, 2, N_det_generators))
old_generators(:,:,:) = psi_det_generators(:,:,:N_det_generators)
old_det_gen = N_det_generators
! Add buffer only when the last state is computed
call unique_selection_buffer(global_sb)
call sort_selection_buffer(global_sb)
call fill_H_apply_buffer_no_selection(global_sb%cur,global_sb%det,N_int,0)
call copy_H_apply_buffer_to_wf()
if (s2_eig.or.(N_states > 1) ) then
call make_s2_eigenfunction
endif
call undress_with_alpha(old_generators, old_det_gen, psi_det(1,1,N_det_delta_ij+1), N_det-N_det_delta_ij)
call save_wavefunction
end subroutine
subroutine undress_with_alpha(old_generators, old_det_gen, alpha, n_alpha)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: alpha(N_int,2,n_alpha)
integer, intent(in) :: n_alpha
integer, allocatable :: minilist(:)
integer(bit_kind), allocatable :: det_minilist(:,:,:)
double precision, allocatable :: delta_ij_loc(:,:,:,:)
integer :: exc(0:2,2,2), h1, h2, p1, p2, s1, s2
integer :: i, j, k, ex, n_minilist, iproc, degree
double precision :: haa, contrib, phase, c_alpha(N_states,Nproc), s_c_alpha(N_states)
logical :: ok
integer, external :: omp_get_thread_num
integer,intent(in) :: old_det_gen
integer(bit_kind), intent(in) :: old_generators(N_int, 2, old_det_gen)
allocate(minilist(N_det_delta_ij), det_minilist(N_int, 2, N_det_delta_ij), delta_ij_loc(N_states, N_det_delta_ij, 2, Nproc))
c_alpha = 0d0
delta_ij_loc = 0d0
!$OMP PARALLEL DO DEFAULT(SHARED) SCHEDULE(STATIC) PRIVATE(i, j, iproc, n_minilist, ex) &
!$OMP PRIVATE(det_minilist, minilist, haa, contrib, s_c_alpha) &
!$OMP PRIVATE(exc, h1, h2, p1, p2, s1, s2, phase, degree, ok)
do i=n_alpha,1,-1
iproc = omp_get_thread_num()+1
if(mod(i,10000) == 0) print *, "UNDRESSING", i, "/", n_alpha, iproc
n_minilist = 0
ok = .false.
do j=1, old_det_gen
call get_excitation_degree(alpha(1,1,i), old_generators(1,1,j), ex, N_int)
if(ex <= 2) then
call get_excitation(old_generators(1,1,j), alpha(1,1,i), exc,degree,phase,N_int)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
ok = (mo_class(h1)(1:1) == 'A' .or. mo_class(h1)(1:1) == 'I') .and. &
(mo_class(p1)(1:1) == 'A' .or. mo_class(p1)(1:1) == 'V')
if(ok .and. degree == 2) then
ok = (mo_class(h2)(1:1) == 'A' .or. mo_class(h2)(1:1) == 'I') .and. &
(mo_class(p2)(1:1) == 'A' .or. mo_class(p2)(1:1) == 'V')
end if
if(ok) exit
end if
end do
if(.not. ok) cycle
do j=1, N_det_delta_ij
call get_excitation_degree(alpha(1,1,i), psi_det(1,1,j), ex, N_int)
if(ex <= 2) then
n_minilist += 1
det_minilist(:,:,n_minilist) = psi_det(:,:,j)
minilist(n_minilist) = j
end if
end do
call i_h_j(alpha(1,1,i), alpha(1,1,i), N_int, haa)
call dress_with_alpha_(N_states, N_det_delta_ij, N_int, delta_ij_loc(1,1,1,iproc), &
minilist, det_minilist, n_minilist, alpha(1,1,i), haa, contrib, s_c_alpha, iproc)
c_alpha(:,iproc) += s_c_alpha(:)**2
end do
!$OMP END PARALLEL DO
do i=2,Nproc
delta_ij_loc(:,:,:,1) += delta_ij_loc(:,:,:,i)
c_alpha(:,1) += c_alpha(:,i)
end do
delta_ij_tmp(:,:,1) -= delta_ij_loc(:,:,1,1)
delta_ij_tmp(:,:,2) -= delta_ij_loc(:,:,2,1)
!print *, "SUM ALPHA2 PRE", global_sum_alpha2
!global_sum_alpha2(:) -= c_alpha(:,1)
print *, "SUM C_ALPHA^2 =", global_sum_alpha2(:)
!print *, "*** DRESSINS DIVIDED BY 1+SUM C_ALPHA^2 ***"
!do i=1,N_states
! delta_ij_tmp(i,:,:) = delta_ij_tmp(i,:,:) / (1d0 + global_sum_alpha2(i))
!end do
global_sum_alpha2 = 0d0
end subroutine
subroutine dress_with_alpha_(Nstates,Ndet,Nint,delta_ij_loc,minilist, det_minilist, n_minilist, alpha, haa, contrib, c_alpha, iproc)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
!delta_ij_loc(:,:,1) : dressing column for H !delta_ij_loc(:,:,1) : dressing column for H
!delta_ij_loc(:,:,2) : dressing column for S2 !delta_ij_loc(:,:,2) : dressing column for S2
!i_gen : generator index in psi_det_generators
!minilist : indices of determinants connected to alpha ( in psi_det ) !minilist : indices of determinants connected to alpha ( in psi_det )
!n_minilist : size of minilist !n_minilist : size of minilist
!alpha : alpha determinant !alpha : alpha determinant
END_DOC END_DOC
integer, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc integer, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc, i_gen
integer(bit_kind), intent(in) :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist) integer(bit_kind), intent(in) :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist)
integer,intent(in) :: minilist(n_minilist) integer,intent(in) :: minilist(n_minilist)
double precision, intent(inout) :: delta_ij_loc(Nstates,N_det,2) double precision, intent(inout) :: delta_ij_loc(Nstates,N_det,2)
double precision, intent(out) :: contrib, c_alpha(N_states)
double precision,intent(in) :: haa
double precision :: hij, sij double precision :: hij, sij
double precision, external :: diag_H_mat_elem_fock double precision, external :: diag_H_mat_elem_fock
integer :: i,j,k,l,m, l_sd double precision :: haa, contrib, c_alpha(N_states)
double precision :: de, a_h_psi(N_states)
double precision :: hdress, sdress double precision :: hdress, sdress
double precision :: de, a_h_psi(Nstates) integer :: i, l_sd
haa = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int)
a_h_psi = 0d0 a_h_psi = 0d0
@ -266,54 +68,20 @@ subroutine dress_with_alpha_(Nstates,Ndet,Nint,delta_ij_loc,minilist, det_minili
do l_sd=1,n_minilist do l_sd=1,n_minilist
hdress = c_alpha(i) * a_h_i(l_sd, iproc) hdress = c_alpha(i) * a_h_i(l_sd, iproc)
sdress = c_alpha(i) * a_s2_i(l_sd, iproc) sdress = c_alpha(i) * a_s2_i(l_sd, iproc)
!if(c_alpha(i) * a_s2_i(l_sd, iproc) > 1d-1) then
! call debug_det(det_minilist(1,1,l_sd), N_int)
! call debug_det(alpha,N_int)
!end if
delta_ij_loc(i, minilist(l_sd), 1) += hdress delta_ij_loc(i, minilist(l_sd), 1) += hdress
delta_ij_loc(i, minilist(l_sd), 2) += sdress delta_ij_loc(i, minilist(l_sd), 2) += sdress
end do end do
end do end do
end subroutine
subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
use bitmasks
implicit none
BEGIN_DOC
!delta_ij_loc(:,:,1) : dressing column for H
!delta_ij_loc(:,:,2) : dressing column for S2
!i_gen : generator index in psi_det_generators
!minilist : indices of determinants connected to alpha ( in psi_det )
!n_minilist : size of minilist
!alpha : alpha determinant
END_DOC
integer, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc, i_gen
integer(bit_kind), intent(in) :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist)
integer,intent(in) :: minilist(n_minilist)
double precision, intent(inout) :: delta_ij_loc(Nstates,N_det,2)
double precision, external :: diag_H_mat_elem_fock
double precision :: haa, contrib, c_alpha(N_states)
haa = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int)
call dress_with_alpha_(Nstates, Ndet, Nint, delta_ij_loc, minilist, det_minilist, n_minilist, alpha, haa, contrib, c_alpha, iproc)
slave_sum_alpha2(:,iproc) += c_alpha(:)**2
if(contrib < sb(iproc)%mini) then
call add_to_selection_buffer(sb(iproc), alpha, contrib)
end if
end subroutine end subroutine
BEGIN_PROVIDER [ logical, initialize_E0_denominator ] BEGIN_PROVIDER [ logical, initialize_E0_denominator ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! If true, initialize pt2_E0_denominator ! If true, initialize pt2_E0_denominator
END_DOC END_DOC
initialize_E0_denominator = .True. initialize_E0_denominator = .True.
END_PROVIDER END_PROVIDER