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Fixed determinstic PT2

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This commit is contained in:
Anthony Scemama 2020-06-12 23:45:23 +02:00
parent 652486336e
commit b4bbd01574
4 changed files with 29 additions and 27 deletions
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43
src/cipsi/cipsi.irp.f
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@ -6,22 +6,27 @@ subroutine run_cipsi
END_DOC
integer :: i,j,k
double precision, allocatable :: pt2(:), variance(:), norm(:), rpt2(:), zeros(:)
integer :: n_det_before, to_select
integer :: to_select
logical, external :: qp_stop
double precision :: threshold_generators_save
double precision :: rss
double precision, external :: memory_of_double
PROVIDE H_apply_buffer_allocated
N_iter = 1
threshold_generators = 1.d0
SOFT_TOUCH threshold_generators
rss = memory_of_double(N_states)*4.d0
call check_mem(rss,irp_here)
N_iter = 1
allocate (pt2(N_states), zeros(N_states), rpt2(N_states), norm(N_states), variance(N_states))
double precision :: hf_energy_ref
logical :: has
double precision :: relative_error
PROVIDE H_apply_buffer_allocated
relative_error=PT2_relative_error
zeros = 0.d0
@ -55,35 +60,35 @@ subroutine run_cipsi
call save_wavefunction
endif
n_det_before = 0
double precision :: correlation_energy_ratio
double precision :: threshold_generators_save
threshold_generators_save = threshold_generators
double precision :: error(N_states)
logical, external :: qp_stop
correlation_energy_ratio = 0.d0
do while ( &
(N_det < N_det_max) .and. &
(maxval(abs(rpt2(1:N_states))) > pt2_max) .and. &
(maxval(variance(1:N_states)) > variance_max) .and. &
(correlation_energy_ratio <= correlation_energy_ratio_max) &
(maxval(abs(variance(1:N_states))) > variance_max) .and. &
(correlation_energy_ratio <= correlation_energy_ratio_max) &
)
write(*,'(A)') '--------------------------------------------------------------------------------'
to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
to_select = max(N_states_diag, to_select)
if (do_pt2) then
pt2 = 0.d0
variance = 0.d0
norm = 0.d0
threshold_generators_save = threshold_generators
threshold_generators = 1.d0
SOFT_TOUCH threshold_generators
call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
norm, 0) ! Stochastic PT2
threshold_generators = threshold_generators_save
SOFT_TOUCH threshold_generators
else
call ZMQ_selection(to_select, pt2, variance, norm)
endif
do k=1,N_states
@ -95,7 +100,7 @@ subroutine run_cipsi
correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
call write_double(6,correlation_energy_ratio, 'Correlation ratio')
call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
call print_summary(psi_energy_with_nucl_rep,pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
call save_energy(psi_energy_with_nucl_rep, rpt2)
@ -105,11 +110,9 @@ subroutine run_cipsi
if (qp_stop()) exit
n_det_before = N_det
to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
to_select = max(N_states_diag, to_select)
to_select = max(to_select,1)
call ZMQ_selection(to_select, pt2, variance, norm)
! Add selected determinants
call copy_H_apply_buffer_to_wf()
! call save_wavefunction
PROVIDE psi_coef
PROVIDE psi_det
@ -119,10 +122,6 @@ subroutine run_cipsi
call save_wavefunction
call save_energy(psi_energy_with_nucl_rep, zeros)
if (qp_stop()) exit
print *, (N_det < N_det_max)
print *, (maxval(abs(rpt2(1:N_states))) > pt2_max)
print *, (maxval(variance(1:N_states)) > variance_max)
print *, (correlation_energy_ratio <= correlation_energy_ratio_max)
enddo
if (.not.qp_stop()) then
@ -152,8 +151,8 @@ print *, (correlation_energy_ratio <= correlation_energy_ratio_max)
rpt2(k) = pt2(k)/(1.d0 + norm(k))
enddo
call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
call save_energy(psi_energy_with_nucl_rep, rpt2)
call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det)
call print_extrapolated_energy()
endif

7
src/cipsi/run_selection_slave.irp.f
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@ -63,7 +63,12 @@ subroutine run_selection_slave(thread,iproc,energy)
call create_selection_buffer(bsize, bsize*2, buf)
buffer_ready = .True.
else
ASSERT (N == buf%N)
if (N /= buf%N) then
print *, 'N=', N
print *, 'buf%N=', buf%N
print *, 'bug in ', irp_here
stop '-1'
end if
end if
call select_connected(i_generator,energy,pt2,variance,norm,buf,subset,pt2_F(i_generator))
endif

2
src/cipsi/zmq_selection.irp.f
View File

@ -129,8 +129,6 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
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