LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-25 05:43:47 +01:00
Code Issues Releases Wiki Activity

Max iterations for dressing

Browse Source
This commit is contained in:
Anthony Scemama 2018-07-25 11:48:12 +02:00
parent 907d41d697
commit 62257c95f4
6 changed files with 12 additions and 16 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
plugins/dress_zmq/dress_zmq_routines.irp.f
View File

@ -6,7 +6,7 @@ subroutine dress_zmq()
threshold_generators = 1d0
read_wf = .True.
SOFT_TOUCH read_wf
SOFT_TOUCH read_wf threshold_generators threshold_selectors
if (.True.) then
integer :: i,j

4
plugins/dress_zmq/dressing.irp.f
View File

@ -102,9 +102,9 @@ BEGIN_PROVIDER [ double precision, delta_ij_tmp, (N_states,N_det_delta_ij,2) ]
! else
! errr = 1d-4
! end if
relative_error = 1.d-2
relative_error = 1.d-3
call write_double(6,relative_error,"Convergence of the stochastic algorithm")
call write_double(6,relative_error,"Relative error for the stochastic algorithm")
call ZMQ_dress(E_CI_before, dress, del, del_s2, abs(relative_error), N_det_delta_ij)
delta_ij_tmp(:,:,1) = del(:,:)

4
plugins/mrcepa0/EZFIO.cfg
View File

@ -18,7 +18,7 @@ interface: ezfio
type: logical
doc: Compute perturbative contribution of the Triples
interface: ezfio,provider,ocaml
default: false
default: true
[energy]
type: double precision
@ -35,5 +35,5 @@ default: 1.e-5
type: Strictly_positive_int
doc: Maximum number of dressed CI iterations
interface: ezfio,provider,ocaml
default: 10
default: 30

10
plugins/mrcepa0/dressing.irp.f
View File

@ -470,7 +470,7 @@ END_PROVIDER
double precision, allocatable :: mrcc(:)
double precision :: E_CI_before!, relative_error
double precision, save :: target_error = 2d-2
double precision :: target_error
allocate(mrcc(N_states))
@ -482,11 +482,7 @@ END_PROVIDER
E_CI_before = mrcc_E0_denominator(1) + nuclear_repulsion
threshold_selectors = 1.d0
threshold_generators = 1d0
if(target_error /= 0d0) then
target_error = target_error * 0.5d0 ! (-mrcc_E0_denominator(1) + mrcc_previous_E(1)) / 1d1
else
target_error = -1d-4
end if
target_error = thresh_dressed_ci * 5.d-2
call ZMQ_mrcc(E_CI_before, mrcc, delta_ij_mrcc_zmq, delta_ij_s2_mrcc_zmq, abs(target_error))
mrcc_previous_E(:) = mrcc_E0_denominator(:)
@ -1182,7 +1178,7 @@ subroutine get_cc_coef(tq,c_alpha)
dIK(i_state) = dij(i_I, k_sd, i_state)
enddo
if (maxval(abs(dIk))) < 1.d-10) then
if (maxval(abs(dIk)) < 1.d-10) then
cycle
endif

2
plugins/shiftedbk/EZFIO.cfg
View File

@ -18,7 +18,7 @@ default: 1.e-5
type: Strictly_positive_int
doc: Maximum number of dressed CI iterations
interface: ezfio,provider,ocaml
default: 10
default: 30
[h0_type]
type: Perturbation