mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-15 00:38:34 +02:00
working on complex cipsi
This commit is contained in:
parent
20d5bcd9d5
commit
17b9b423a9
@ -33,7 +33,11 @@ subroutine run_cipsi
|
|||||||
if (s2_eig) then
|
if (s2_eig) then
|
||||||
call make_s2_eigenfunction
|
call make_s2_eigenfunction
|
||||||
endif
|
endif
|
||||||
|
if (is_complex) then
|
||||||
|
call diagonalize_CI_complex
|
||||||
|
else
|
||||||
call diagonalize_CI
|
call diagonalize_CI
|
||||||
|
endif
|
||||||
call save_wavefunction
|
call save_wavefunction
|
||||||
|
|
||||||
call ezfio_has_hartree_fock_energy(has)
|
call ezfio_has_hartree_fock_energy(has)
|
||||||
@ -57,7 +61,11 @@ subroutine run_cipsi
|
|||||||
if (s2_eig) then
|
if (s2_eig) then
|
||||||
call make_s2_eigenfunction
|
call make_s2_eigenfunction
|
||||||
endif
|
endif
|
||||||
call diagonalize_ci
|
if (is_complex) then
|
||||||
|
call diagonalize_CI_complex
|
||||||
|
else
|
||||||
|
call diagonalize_CI
|
||||||
|
endif
|
||||||
call save_wavefunction
|
call save_wavefunction
|
||||||
endif
|
endif
|
||||||
|
|
||||||
@ -86,8 +94,13 @@ subroutine run_cipsi
|
|||||||
norm = 0.d0
|
norm = 0.d0
|
||||||
threshold_generators = 1.d0
|
threshold_generators = 1.d0
|
||||||
SOFT_TOUCH threshold_generators
|
SOFT_TOUCH threshold_generators
|
||||||
call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
|
if (is_complex) then
|
||||||
|
call zmq_pt2_complex(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
|
||||||
norm, 0) ! Stochastic PT2
|
norm, 0) ! Stochastic PT2
|
||||||
|
else
|
||||||
|
call zmq_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
|
||||||
|
norm, 0) ! Stochastic PT2
|
||||||
|
endif
|
||||||
threshold_generators = threshold_generators_save
|
threshold_generators = threshold_generators_save
|
||||||
SOFT_TOUCH threshold_generators
|
SOFT_TOUCH threshold_generators
|
||||||
endif
|
endif
|
||||||
@ -114,16 +127,21 @@ subroutine run_cipsi
|
|||||||
n_det_before = N_det
|
n_det_before = N_det
|
||||||
to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
|
to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
|
||||||
to_select = max(N_states_diag, to_select)
|
to_select = max(N_states_diag, to_select)
|
||||||
call ZMQ_selection(to_select, pt2, variance, norm)
|
|
||||||
if (is_complex) then
|
if (is_complex) then
|
||||||
|
call zmq_selection_complex(to_select, pt2, variance, norm)
|
||||||
PROVIDE psi_coef_complex
|
PROVIDE psi_coef_complex
|
||||||
else
|
else
|
||||||
|
call zmq_selection(to_select, pt2, variance, norm)
|
||||||
PROVIDE psi_coef
|
PROVIDE psi_coef
|
||||||
endif
|
endif
|
||||||
PROVIDE psi_det
|
PROVIDE psi_det
|
||||||
PROVIDE psi_det_sorted
|
PROVIDE psi_det_sorted
|
||||||
|
|
||||||
|
if (is_complex) then
|
||||||
|
call diagonalize_ci_complex
|
||||||
|
else
|
||||||
call diagonalize_CI
|
call diagonalize_CI
|
||||||
|
endif
|
||||||
call save_wavefunction
|
call save_wavefunction
|
||||||
call save_energy(psi_energy_with_nucl_rep, zeros)
|
call save_energy(psi_energy_with_nucl_rep, zeros)
|
||||||
if (qp_stop()) exit
|
if (qp_stop()) exit
|
||||||
@ -135,7 +153,11 @@ print *, (correlation_energy_ratio <= correlation_energy_ratio_max)
|
|||||||
|
|
||||||
if (.not.qp_stop()) then
|
if (.not.qp_stop()) then
|
||||||
if (N_det < N_det_max) then
|
if (N_det < N_det_max) then
|
||||||
|
if (is_complex) then
|
||||||
|
call diagonalize_ci_complex
|
||||||
|
else
|
||||||
call diagonalize_CI
|
call diagonalize_CI
|
||||||
|
endif
|
||||||
call save_wavefunction
|
call save_wavefunction
|
||||||
call save_energy(psi_energy_with_nucl_rep, zeros)
|
call save_energy(psi_energy_with_nucl_rep, zeros)
|
||||||
endif
|
endif
|
||||||
@ -146,8 +168,13 @@ print *, (correlation_energy_ratio <= correlation_energy_ratio_max)
|
|||||||
norm(:) = 0.d0
|
norm(:) = 0.d0
|
||||||
threshold_generators = 1d0
|
threshold_generators = 1d0
|
||||||
SOFT_TOUCH threshold_generators
|
SOFT_TOUCH threshold_generators
|
||||||
|
if (is_complex) then
|
||||||
|
call zmq_pt2_complex(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
|
||||||
|
norm,0) ! Stochastic PT2
|
||||||
|
else
|
||||||
call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
|
call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
|
||||||
norm,0) ! Stochastic PT2
|
norm,0) ! Stochastic PT2
|
||||||
|
endif
|
||||||
SOFT_TOUCH threshold_generators
|
SOFT_TOUCH threshold_generators
|
||||||
endif
|
endif
|
||||||
print *, 'N_det = ', N_det
|
print *, 'N_det = ', N_det
|
||||||
|
@ -815,4 +815,249 @@ END_PROVIDER
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
!==============================================================================!
|
||||||
|
! !
|
||||||
|
! Complex !
|
||||||
|
! !
|
||||||
|
!==============================================================================!
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
subroutine ZMQ_pt2_complex(E, pt2,relative_error, error, variance, norm, N_in)
|
||||||
|
!todo: implement for complex
|
||||||
|
print*,irp_here
|
||||||
|
stop -1
|
||||||
|
use f77_zmq
|
||||||
|
use selection_types
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
|
||||||
|
integer, intent(in) :: N_in
|
||||||
|
double precision, intent(in) :: relative_error, E(N_states)
|
||||||
|
double precision, intent(out) :: pt2(N_states),error(N_states)
|
||||||
|
double precision, intent(out) :: variance(N_states),norm(N_states)
|
||||||
|
|
||||||
|
|
||||||
|
integer :: i, N
|
||||||
|
|
||||||
|
double precision :: state_average_weight_save(N_states), w(N_states,4)
|
||||||
|
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
||||||
|
type(selection_buffer) :: b
|
||||||
|
|
||||||
|
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
|
||||||
|
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
|
||||||
|
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
||||||
|
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp_complex psi_det_sorted
|
||||||
|
PROVIDE psi_det_hii selection_weight pseudo_sym
|
||||||
|
|
||||||
|
if (h0_type == 'SOP') then
|
||||||
|
PROVIDE psi_occ_pattern_hii det_to_occ_pattern
|
||||||
|
endif
|
||||||
|
|
||||||
|
if (N_det <= max(4,N_states)) then
|
||||||
|
pt2=0.d0
|
||||||
|
variance=0.d0
|
||||||
|
norm=0.d0
|
||||||
|
call zmq_selection_complex(N_in, pt2, variance, norm)
|
||||||
|
error(:) = 0.d0
|
||||||
|
else
|
||||||
|
|
||||||
|
N = max(N_in,1) * N_states
|
||||||
|
state_average_weight_save(:) = state_average_weight(:)
|
||||||
|
if (int(N,8)*2_8 > huge(1)) then
|
||||||
|
print *, irp_here, ': integer too large'
|
||||||
|
stop -1
|
||||||
|
endif
|
||||||
|
call create_selection_buffer(N, N*2, b)
|
||||||
|
ASSERT (associated(b%det))
|
||||||
|
ASSERT (associated(b%val))
|
||||||
|
|
||||||
|
do pt2_stoch_istate=1,N_states
|
||||||
|
state_average_weight(:) = 0.d0
|
||||||
|
state_average_weight(pt2_stoch_istate) = 1.d0
|
||||||
|
TOUCH state_average_weight pt2_stoch_istate selection_weight
|
||||||
|
|
||||||
|
PROVIDE nproc pt2_F mo_two_e_integrals_in_map mo_one_e_integrals pt2_w
|
||||||
|
PROVIDE psi_selectors pt2_u pt2_J pt2_R
|
||||||
|
call new_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
|
||||||
|
|
||||||
|
integer, external :: zmq_put_psi
|
||||||
|
integer, external :: zmq_put_N_det_generators
|
||||||
|
integer, external :: zmq_put_N_det_selectors
|
||||||
|
integer, external :: zmq_put_dvector
|
||||||
|
integer, external :: zmq_put_ivector
|
||||||
|
if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
|
||||||
|
stop 'Unable to put psi on ZMQ server'
|
||||||
|
endif
|
||||||
|
if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
|
||||||
|
stop 'Unable to put N_det_generators on ZMQ server'
|
||||||
|
endif
|
||||||
|
if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
|
||||||
|
stop 'Unable to put N_det_selectors on ZMQ server'
|
||||||
|
endif
|
||||||
|
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator)) == -1) then
|
||||||
|
stop 'Unable to put energy on ZMQ server'
|
||||||
|
endif
|
||||||
|
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) then
|
||||||
|
stop 'Unable to put state_average_weight on ZMQ server'
|
||||||
|
endif
|
||||||
|
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) then
|
||||||
|
stop 'Unable to put selection_weight on ZMQ server'
|
||||||
|
endif
|
||||||
|
if (zmq_put_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) then
|
||||||
|
stop 'Unable to put pt2_stoch_istate on ZMQ server'
|
||||||
|
endif
|
||||||
|
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then
|
||||||
|
stop 'Unable to put threshold_generators on ZMQ server'
|
||||||
|
endif
|
||||||
|
|
||||||
|
|
||||||
|
integer, external :: add_task_to_taskserver
|
||||||
|
character(300000) :: task
|
||||||
|
|
||||||
|
integer :: j,k,ipos,ifirst
|
||||||
|
ifirst=0
|
||||||
|
|
||||||
|
ipos=0
|
||||||
|
do i=1,N_det_generators
|
||||||
|
if (pt2_F(i) > 1) then
|
||||||
|
ipos += 1
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
call write_int(6,sum(pt2_F),'Number of tasks')
|
||||||
|
call write_int(6,ipos,'Number of fragmented tasks')
|
||||||
|
|
||||||
|
ipos=1
|
||||||
|
do i= 1, N_det_generators
|
||||||
|
do j=1,pt2_F(pt2_J(i))
|
||||||
|
write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, pt2_J(i), N_in
|
||||||
|
ipos += 30
|
||||||
|
if (ipos > 300000-30) then
|
||||||
|
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
|
||||||
|
stop 'Unable to add task to task server'
|
||||||
|
endif
|
||||||
|
ipos=1
|
||||||
|
if (ifirst == 0) then
|
||||||
|
ifirst=1
|
||||||
|
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
|
||||||
|
print *, irp_here, ': Failed in zmq_set_running'
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
end do
|
||||||
|
enddo
|
||||||
|
if (ipos > 1) then
|
||||||
|
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
|
||||||
|
stop 'Unable to add task to task server'
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
|
||||||
|
integer, external :: zmq_set_running
|
||||||
|
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
|
||||||
|
print *, irp_here, ': Failed in zmq_set_running'
|
||||||
|
endif
|
||||||
|
|
||||||
|
|
||||||
|
double precision :: mem_collector, mem, rss
|
||||||
|
|
||||||
|
call resident_memory(rss)
|
||||||
|
|
||||||
|
mem_collector = 8.d0 * & ! bytes
|
||||||
|
( 1.d0*pt2_n_tasks_max & ! task_id, index
|
||||||
|
+ 0.635d0*N_det_generators & ! f,d
|
||||||
|
+ 3.d0*N_det_generators*N_states & ! eI, vI, nI
|
||||||
|
+ 3.d0*pt2_n_tasks_max*N_states & ! eI_task, vI_task, nI_task
|
||||||
|
+ 4.d0*(pt2_N_teeth+1) & ! S, S2, T2, T3
|
||||||
|
+ 1.d0*(N_int*2.d0*N + N) & ! selection buffer
|
||||||
|
+ 1.d0*(N_int*2.d0*N + N) & ! sort selection buffer
|
||||||
|
) / 1024.d0**3
|
||||||
|
|
||||||
|
integer :: nproc_target, ii
|
||||||
|
nproc_target = nthreads_pt2
|
||||||
|
ii = min(N_det, (elec_alpha_num*(mo_num-elec_alpha_num))**2)
|
||||||
|
|
||||||
|
do
|
||||||
|
mem = mem_collector + & !
|
||||||
|
nproc_target * 8.d0 * & ! bytes
|
||||||
|
( 0.5d0*pt2_n_tasks_max & ! task_id
|
||||||
|
+ 64.d0*pt2_n_tasks_max & ! task
|
||||||
|
+ 3.d0*pt2_n_tasks_max*N_states & ! pt2, variance, norm
|
||||||
|
+ 1.d0*pt2_n_tasks_max & ! i_generator, subset
|
||||||
|
+ 1.d0*(N_int*2.d0*ii+ ii) & ! selection buffer
|
||||||
|
+ 1.d0*(N_int*2.d0*ii+ ii) & ! sort selection buffer
|
||||||
|
+ 2.0d0*(ii) & ! preinteresting, interesting,
|
||||||
|
! prefullinteresting, fullinteresting
|
||||||
|
+ 2.0d0*(N_int*2*ii) & ! minilist, fullminilist
|
||||||
|
+ 1.0d0*(N_states*mo_num*mo_num) & ! mat
|
||||||
|
) / 1024.d0**3
|
||||||
|
|
||||||
|
if (nproc_target == 0) then
|
||||||
|
call check_mem(mem,irp_here)
|
||||||
|
nproc_target = 1
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
|
||||||
|
if (mem+rss < qp_max_mem) then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
|
||||||
|
nproc_target = nproc_target - 1
|
||||||
|
|
||||||
|
enddo
|
||||||
|
call write_int(6,nproc_target,'Number of threads for PT2')
|
||||||
|
call write_double(6,mem,'Memory (Gb)')
|
||||||
|
|
||||||
|
call omp_set_nested(.false.)
|
||||||
|
|
||||||
|
|
||||||
|
print '(A)', '========== ================= =========== =============== =============== ================='
|
||||||
|
print '(A)', ' Samples Energy Stat. Err Variance Norm Seconds '
|
||||||
|
print '(A)', '========== ================= =========== =============== =============== ================='
|
||||||
|
|
||||||
|
PROVIDE global_selection_buffer
|
||||||
|
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc_target+1) &
|
||||||
|
!$OMP PRIVATE(i)
|
||||||
|
i = omp_get_thread_num()
|
||||||
|
if (i==0) then
|
||||||
|
|
||||||
|
call pt2_collector(zmq_socket_pull, E(pt2_stoch_istate),relative_error, w(1,1), w(1,2), w(1,3), w(1,4), b, N)
|
||||||
|
pt2(pt2_stoch_istate) = w(pt2_stoch_istate,1)
|
||||||
|
error(pt2_stoch_istate) = w(pt2_stoch_istate,2)
|
||||||
|
variance(pt2_stoch_istate) = w(pt2_stoch_istate,3)
|
||||||
|
norm(pt2_stoch_istate) = w(pt2_stoch_istate,4)
|
||||||
|
|
||||||
|
else
|
||||||
|
call pt2_slave_inproc(i)
|
||||||
|
endif
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
|
||||||
|
|
||||||
|
print '(A)', '========== ================= =========== =============== =============== ================='
|
||||||
|
|
||||||
|
enddo
|
||||||
|
FREE pt2_stoch_istate
|
||||||
|
|
||||||
|
if (N_in > 0) then
|
||||||
|
b%cur = min(N_in,b%cur)
|
||||||
|
if (s2_eig) then
|
||||||
|
call make_selection_buffer_s2(b)
|
||||||
|
else
|
||||||
|
call remove_duplicates_in_selection_buffer(b)
|
||||||
|
endif
|
||||||
|
call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0)
|
||||||
|
endif
|
||||||
|
call delete_selection_buffer(b)
|
||||||
|
|
||||||
|
state_average_weight(:) = state_average_weight_save(:)
|
||||||
|
TOUCH state_average_weight
|
||||||
|
endif
|
||||||
|
do k=N_det+1,N_states
|
||||||
|
pt2(k) = 0.d0
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call update_pt2_and_variance_weights(pt2, variance, norm, N_states)
|
||||||
|
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
@ -26,7 +26,11 @@ subroutine run_selection_slave(thread,iproc,energy)
|
|||||||
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
|
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
|
||||||
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
||||||
PROVIDE psi_bilinear_matrix_transp_order N_int pt2_F pseudo_sym
|
PROVIDE psi_bilinear_matrix_transp_order N_int pt2_F pseudo_sym
|
||||||
|
if (is_complex) then
|
||||||
|
PROVIDE psi_selectors_coef_transp_complex psi_det_sorted weight_selection
|
||||||
|
else
|
||||||
PROVIDE psi_selectors_coef_transp psi_det_sorted weight_selection
|
PROVIDE psi_selectors_coef_transp psi_det_sorted weight_selection
|
||||||
|
endif
|
||||||
|
|
||||||
|
|
||||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||||
|
@ -173,6 +173,7 @@ end subroutine
|
|||||||
|
|
||||||
|
|
||||||
subroutine select_connected(i_generator,E0,pt2,variance,norm,b,subset,csubset)
|
subroutine select_connected(i_generator,E0,pt2,variance,norm,b,subset,csubset)
|
||||||
|
!todo: simplify for kpts
|
||||||
use bitmasks
|
use bitmasks
|
||||||
use selection_types
|
use selection_types
|
||||||
implicit none
|
implicit none
|
||||||
@ -275,9 +276,11 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
|||||||
integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
|
integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
|
||||||
logical, allocatable :: banned(:,:,:), bannedOrb(:,:)
|
logical, allocatable :: banned(:,:,:), bannedOrb(:,:)
|
||||||
double precision, allocatable :: coef_fullminilist_rev(:,:)
|
double precision, allocatable :: coef_fullminilist_rev(:,:)
|
||||||
|
double precision, allocatable :: coef_fullminilist_rev_complex(:,:)
|
||||||
|
|
||||||
|
|
||||||
double precision, allocatable :: mat(:,:,:)
|
double precision, allocatable :: mat(:,:,:)
|
||||||
|
double precision, allocatable :: mat_complex(:,:,:)
|
||||||
|
|
||||||
logical :: monoAdo, monoBdo
|
logical :: monoAdo, monoBdo
|
||||||
integer :: maskInd
|
integer :: maskInd
|
||||||
|
@ -224,3 +224,157 @@ subroutine selection_collector(zmq_socket_pull, b, N, pt2, variance, norm)
|
|||||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||||
end subroutine
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
!==============================================================================!
|
||||||
|
! !
|
||||||
|
! Complex !
|
||||||
|
! !
|
||||||
|
!==============================================================================!
|
||||||
|
|
||||||
|
subroutine ZMQ_selection_complex(N_in, pt2, variance, norm)
|
||||||
|
!todo: implement
|
||||||
|
print*,irp_here
|
||||||
|
stop -1
|
||||||
|
use f77_zmq
|
||||||
|
use selection_types
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket , zmq_socket_pull
|
||||||
|
integer, intent(in) :: N_in
|
||||||
|
type(selection_buffer) :: b
|
||||||
|
integer :: i, N
|
||||||
|
integer, external :: omp_get_thread_num
|
||||||
|
double precision, intent(out) :: pt2(N_states)
|
||||||
|
double precision, intent(out) :: variance(N_states)
|
||||||
|
double precision, intent(out) :: norm(N_states)
|
||||||
|
|
||||||
|
! PROVIDE psi_det psi_coef N_det qp_max_mem N_states pt2_F s2_eig N_det_generators
|
||||||
|
|
||||||
|
N = max(N_in,1)
|
||||||
|
if (.True.) then
|
||||||
|
PROVIDE pt2_e0_denominator nproc
|
||||||
|
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
|
||||||
|
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
|
||||||
|
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
||||||
|
PROVIDE psi_bilinear_matrix_transp_order selection_weight pseudo_sym
|
||||||
|
|
||||||
|
|
||||||
|
call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'selection')
|
||||||
|
|
||||||
|
integer, external :: zmq_put_psi
|
||||||
|
integer, external :: zmq_put_N_det_generators
|
||||||
|
integer, external :: zmq_put_N_det_selectors
|
||||||
|
integer, external :: zmq_put_dvector
|
||||||
|
|
||||||
|
if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
|
||||||
|
stop 'Unable to put psi on ZMQ server'
|
||||||
|
endif
|
||||||
|
if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
|
||||||
|
stop 'Unable to put N_det_generators on ZMQ server'
|
||||||
|
endif
|
||||||
|
if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
|
||||||
|
stop 'Unable to put N_det_selectors on ZMQ server'
|
||||||
|
endif
|
||||||
|
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator)) == -1) then
|
||||||
|
stop 'Unable to put energy on ZMQ server'
|
||||||
|
endif
|
||||||
|
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) then
|
||||||
|
stop 'Unable to put state_average_weight on ZMQ server'
|
||||||
|
endif
|
||||||
|
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) then
|
||||||
|
stop 'Unable to put selection_weight on ZMQ server'
|
||||||
|
endif
|
||||||
|
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then
|
||||||
|
stop 'Unable to put threshold_generators on ZMQ server'
|
||||||
|
endif
|
||||||
|
call create_selection_buffer(N, N*2, b)
|
||||||
|
endif
|
||||||
|
|
||||||
|
integer, external :: add_task_to_taskserver
|
||||||
|
character(len=100000) :: task
|
||||||
|
integer :: j,k,ipos
|
||||||
|
ipos=1
|
||||||
|
task = ' '
|
||||||
|
|
||||||
|
do i= 1, N_det_generators
|
||||||
|
do j=1,pt2_F(i)
|
||||||
|
write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, i, N
|
||||||
|
ipos += 30
|
||||||
|
if (ipos > 100000-30) then
|
||||||
|
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
|
||||||
|
stop 'Unable to add task to task server'
|
||||||
|
endif
|
||||||
|
ipos=1
|
||||||
|
endif
|
||||||
|
end do
|
||||||
|
enddo
|
||||||
|
if (ipos > 1) then
|
||||||
|
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
|
||||||
|
stop 'Unable to add task to task server'
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
|
||||||
|
|
||||||
|
ASSERT (associated(b%det))
|
||||||
|
ASSERT (associated(b%val))
|
||||||
|
|
||||||
|
integer, external :: zmq_set_running
|
||||||
|
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
|
||||||
|
print *, irp_here, ': Failed in zmq_set_running'
|
||||||
|
endif
|
||||||
|
|
||||||
|
integer :: nproc_target
|
||||||
|
if (N_det < 3*nproc) then
|
||||||
|
nproc_target = N_det/4
|
||||||
|
else
|
||||||
|
nproc_target = nproc
|
||||||
|
endif
|
||||||
|
double precision :: mem
|
||||||
|
mem = 8.d0 * N_det * (N_int * 2.d0 * 3.d0 + 3.d0 + 5.d0) / (1024.d0**3)
|
||||||
|
call write_double(6,mem,'Estimated memory/thread (Gb)')
|
||||||
|
if (qp_max_mem > 0) then
|
||||||
|
nproc_target = max(1,int(dble(qp_max_mem)/(0.1d0 + mem)))
|
||||||
|
nproc_target = min(nproc_target,nproc)
|
||||||
|
endif
|
||||||
|
|
||||||
|
f(:) = 1.d0
|
||||||
|
if (.not.do_pt2) then
|
||||||
|
double precision :: f(N_states), u_dot_u_complex
|
||||||
|
do k=1,min(N_det,N_states)
|
||||||
|
f(k) = 1.d0 / u_dot_u_complex(psi_selectors_coef_complex(1,k), N_det_selectors)
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
|
||||||
|
!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2, variance, norm) PRIVATE(i) NUM_THREADS(nproc_target+1)
|
||||||
|
i = omp_get_thread_num()
|
||||||
|
if (i==0) then
|
||||||
|
call selection_collector(zmq_socket_pull, b, N, pt2, variance, norm)
|
||||||
|
else
|
||||||
|
call selection_slave_inproc(i)
|
||||||
|
endif
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'selection')
|
||||||
|
do i=N_det+1,N_states
|
||||||
|
pt2(i) = 0.d0
|
||||||
|
variance(i) = 0.d0
|
||||||
|
norm(i) = 0.d0
|
||||||
|
enddo
|
||||||
|
if (N_in > 0) then
|
||||||
|
if (s2_eig) then
|
||||||
|
call make_selection_buffer_s2(b)
|
||||||
|
endif
|
||||||
|
call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0)
|
||||||
|
call copy_H_apply_buffer_to_wf()
|
||||||
|
call save_wavefunction
|
||||||
|
endif
|
||||||
|
call delete_selection_buffer(b)
|
||||||
|
do k=1,N_states
|
||||||
|
pt2(k) = pt2(k) * f(k)
|
||||||
|
variance(k) = variance(k) * f(k)
|
||||||
|
norm(k) = norm(k) * f(k)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call update_pt2_and_variance_weights(pt2, variance, norm, N_states)
|
||||||
|
|
||||||
|
end subroutine
|
||||||
|
@ -410,14 +410,13 @@ END_PROVIDER
|
|||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
subroutine diagonalize_CI
|
subroutine diagonalize_CI_complex
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Replace the coefficients of the |CI| states by the coefficients of the
|
! Replace the coefficients of the |CI| states by the coefficients of the
|
||||||
! eigenstates of the |CI| matrix.
|
! eigenstates of the |CI| matrix.
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: i,j
|
integer :: i,j
|
||||||
if (is_complex) then
|
|
||||||
do j=1,N_states
|
do j=1,N_states
|
||||||
do i=1,N_det
|
do i=1,N_det
|
||||||
psi_coef_complex(i,j) = ci_eigenvectors_complex(i,j)
|
psi_coef_complex(i,j) = ci_eigenvectors_complex(i,j)
|
||||||
@ -425,9 +424,17 @@ subroutine diagonalize_CI
|
|||||||
enddo
|
enddo
|
||||||
psi_energy(1:N_states) = CI_electronic_energy(1:N_states)
|
psi_energy(1:N_states) = CI_electronic_energy(1:N_states)
|
||||||
psi_s2(1:N_states) = CI_s2(1:N_states)
|
psi_s2(1:N_states) = CI_s2(1:N_states)
|
||||||
!todo: touch complex?
|
!todo: touch ci_{sc,electronic_energy}?
|
||||||
SOFT_TOUCH psi_coef_complex CI_electronic_energy ci_energy CI_eigenvectors_complex CI_s2 psi_energy psi_s2
|
SOFT_TOUCH psi_coef_complex CI_electronic_energy_complex ci_energy CI_eigenvectors_complex CI_s2_complex psi_energy psi_s2
|
||||||
else
|
end
|
||||||
|
|
||||||
|
subroutine diagonalize_CI
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Replace the coefficients of the |CI| states by the coefficients of the
|
||||||
|
! eigenstates of the |CI| matrix.
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j
|
||||||
do j=1,N_states
|
do j=1,N_states
|
||||||
do i=1,N_det
|
do i=1,N_det
|
||||||
psi_coef(i,j) = CI_eigenvectors(i,j)
|
psi_coef(i,j) = CI_eigenvectors(i,j)
|
||||||
@ -436,7 +443,6 @@ subroutine diagonalize_CI
|
|||||||
psi_energy(1:N_states) = CI_electronic_energy(1:N_states)
|
psi_energy(1:N_states) = CI_electronic_energy(1:N_states)
|
||||||
psi_s2(1:N_states) = CI_s2(1:N_states)
|
psi_s2(1:N_states) = CI_s2(1:N_states)
|
||||||
|
|
||||||
!todo: touch real?
|
!todo: touch ci_{sc,electronic_energy}?
|
||||||
SOFT_TOUCH psi_coef CI_electronic_energy CI_energy CI_eigenvectors CI_s2 psi_energy psi_s2
|
SOFT_TOUCH psi_coef CI_electronic_energy_real ci_energy CI_eigenvectors CI_s2_real psi_energy psi_s2
|
||||||
endif
|
|
||||||
end
|
end
|
||||||
|
@ -18,6 +18,16 @@ subroutine print_energy_components()
|
|||||||
Vecp = 0.d0
|
Vecp = 0.d0
|
||||||
T = 0.d0
|
T = 0.d0
|
||||||
|
|
||||||
|
if (is_complex) then
|
||||||
|
do j=1,mo_num
|
||||||
|
do i=1,mo_num
|
||||||
|
f = one_e_dm_mo_alpha_complex(i,j,k) + one_e_dm_mo_beta_complex(i,j,k)
|
||||||
|
Ven = Ven + dble(f * mo_integrals_n_e_complex(j,i))
|
||||||
|
Vecp = Vecp + dble(f * mo_pseudo_integrals_complex(j,i))
|
||||||
|
T = T + dble(f * mo_kinetic_integrals_complex(j,i))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
else
|
||||||
do j=1,mo_num
|
do j=1,mo_num
|
||||||
do i=1,mo_num
|
do i=1,mo_num
|
||||||
f = one_e_dm_mo_alpha(i,j,k) + one_e_dm_mo_beta(i,j,k)
|
f = one_e_dm_mo_alpha(i,j,k) + one_e_dm_mo_beta(i,j,k)
|
||||||
@ -26,6 +36,7 @@ subroutine print_energy_components()
|
|||||||
T = T + f * mo_kinetic_integrals(i,j)
|
T = T + f * mo_kinetic_integrals(i,j)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
endif
|
||||||
Vee = psi_energy(k) - Ven - Vecp - T
|
Vee = psi_energy(k) - Ven - Vecp - T
|
||||||
|
|
||||||
if (ifirst == 0) then
|
if (ifirst == 0) then
|
||||||
|
@ -5,6 +5,7 @@
|
|||||||
! psi_energy(i) = $\langle \Psi_i | H | \Psi_i \rangle$
|
! psi_energy(i) = $\langle \Psi_i | H | \Psi_i \rangle$
|
||||||
!
|
!
|
||||||
! psi_s2(i) = $\langle \Psi_i | S^2 | \Psi_i \rangle$
|
! psi_s2(i) = $\langle \Psi_i | S^2 | \Psi_i \rangle$
|
||||||
|
! real and complex
|
||||||
END_DOC
|
END_DOC
|
||||||
if (is_complex) then
|
if (is_complex) then
|
||||||
call u_0_h_u_0_complex(psi_energy,psi_s2,psi_coef_complex,N_det,psi_det,N_int,N_states,psi_det_size)
|
call u_0_h_u_0_complex(psi_energy,psi_s2,psi_coef_complex,N_det,psi_det,N_int,N_states,psi_det_size)
|
||||||
|
@ -1,7 +1,18 @@
|
|||||||
|
|
||||||
-------------------------------------------------------------------------------------
|
-------------------------------------------------------------------------------------
|
||||||
current:
|
current:
|
||||||
|
fci
|
||||||
|
run_cipsi
|
||||||
|
zmq_pt2_complex
|
||||||
|
selection buffer? (val, mini)?
|
||||||
|
selection_slave_inproc
|
||||||
|
zmq_selection_complex
|
||||||
|
run_slave_cipsi
|
||||||
|
run_stochastic_cipsi
|
||||||
|
|
||||||
|
-------------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
old:
|
||||||
irp_align for complex?
|
irp_align for complex?
|
||||||
zmq_put_psi_complex instead of branch inside zmq_put_psi?
|
zmq_put_psi_complex instead of branch inside zmq_put_psi?
|
||||||
are there cases where we call this without already being on a complex branch of code?
|
are there cases where we call this without already being on a complex branch of code?
|
||||||
|
Loading…
Reference in New Issue
Block a user