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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-06 11:43:30 +01:00

Dynamic Davidson threshold

This commit is contained in:
Anthony Scemama 2019-11-26 10:22:07 +01:00
parent b9c828b6a1
commit cc5543d5bf
5 changed files with 33 additions and 57 deletions

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@ -70,7 +70,10 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
variance_match_weight(k) = product(memo_variance(k,:))
enddo
SOFT_TOUCH pt2_match_weight variance_match_weight
threshold_davidson_pt2 = min(1.d-6, &
max(threshold_davidson, 1.e-1 * PT2_relative_error * minval(abs(rpt2(1:N_states)))) )
SOFT_TOUCH pt2_match_weight variance_match_weight threshold_davidson_pt2
end

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@ -1,9 +1,15 @@
[threshold_davidson]
type: Threshold
doc: Thresholds of Davidson's algorithm
doc: Thresholds of Davidson's algorithm if threshold_davidson_from_pt2 is false.
interface: ezfio,provider,ocaml
default: 1.e-10
[threshold_davidson_from_pt2]
type: logical
doc: Thresholds of Davidson's algorithm is set to E(rPT2)*threshold_davidson_from_pt2
interface: ezfio,provider,ocaml
default: true
[n_states_diag]
type: States_number
doc: Controls the number of states to consider during the Davdison diagonalization. The number of states is n_states * n_states_diag

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@ -14,6 +14,16 @@ BEGIN_PROVIDER [ character*(64), diag_algorithm ]
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, threshold_davidson_pt2 ]
implicit none
BEGIN_DOC
! Threshold of Davidson's algorithm, using PT2 as a guide
END_DOC
threshold_davidson_pt2 = threshold_davidson
END_PROVIDER
BEGIN_PROVIDER [ integer, dressed_column_idx, (N_states) ]
implicit none
@ -171,11 +181,9 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
endif
overlap = 0.d0
PROVIDE nuclear_repulsion expected_s2 psi_bilinear_matrix_order psi_bilinear_matrix_order_reverse
PROVIDE nuclear_repulsion expected_s2 psi_bilinear_matrix_order psi_bilinear_matrix_order_reverse threshold_davidson_pt2
call write_time(6)
call wall_time(wall)
call cpu_time(cpu)
write(6,'(A)') ''
write(6,'(A)') 'Davidson Diagonalization'
write(6,'(A)') '------------------------'
@ -224,6 +232,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
else if (m==1.and.disk_based_davidson) then
m=0
disk_based = .True.
itermax = 6
else
nproc_target = nproc_target - 1
endif
@ -596,11 +605,17 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
else
write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter-1, to_print(1:3,1:N_st)
endif
call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
! Check convergence
if (iter > 1) then
converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson_pt2
endif
do k=1,N_st
if (residual_norm(k) > 1.e8) then
print *, ''
stop 'Davidson failed'
print *, 'Davidson failed'
stop -1
endif
enddo
if (converged) then

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@ -1,49 +0,0 @@
BEGIN_PROVIDER [ character(64), davidson_criterion ]
implicit none
BEGIN_DOC
! Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
END_DOC
davidson_criterion = 'residual'
END_PROVIDER
subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged)
implicit none
BEGIN_DOC
! True if the Davidson algorithm is converged
END_DOC
integer, intent(in) :: N_st, iterations
logical, intent(out) :: converged
double precision, intent(in) :: energy(N_st), residual(N_st)
double precision, intent(in) :: wall, cpu
double precision :: E(N_st), time
double precision, allocatable, save :: energy_old(:)
if (iterations < 2) then
converged = .False.
return
endif
if (.not.allocated(energy_old)) then
allocate(energy_old(N_st))
energy_old = 0.d0
endif
E = energy - energy_old
energy_old = energy
if (davidson_criterion == 'energy') then
converged = dabs(maxval(E(1:N_st))) < threshold_davidson
else if (davidson_criterion == 'residual') then
converged = dabs(maxval(residual(1:N_st))) < threshold_davidson
else if (davidson_criterion == 'both') then
converged = dabs(maxval(residual(1:N_st))) + dabs(maxval(E(1:N_st)) ) &
< threshold_davidson
else if (davidson_criterion == 'wall_time') then
call wall_time(time)
converged = time - wall > threshold_davidson
else if (davidson_criterion == 'cpu_time') then
call cpu_time(time)
converged = time - cpu > threshold_davidson
else if (davidson_criterion == 'iterations') then
converged = iterations >= int(threshold_davidson)
endif
end

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@ -23,6 +23,7 @@ logical function qp_stop()
INQUIRE(FILE=trim(qp_kill_filename), EXIST=qp_stop)
if (qp_stop) then
qp_stop_variable = 1
! qp_stop is true
return
endif