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Introduced pt2_min_parallel_tasks

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This commit is contained in:
Anthony Scemama 2020-11-08 16:52:39 +01:00
parent 9f49da3936
commit 750c227e23
2 changed files with 11 additions and 2 deletions
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7
src/cipsi/pt2_stoch_routines.irp.f
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@ -17,9 +17,12 @@ END_PROVIDER
pt2_F(:) = int(sqrt(float(pt2_n_tasks_max))) pt2_F(:) = int(sqrt(float(pt2_n_tasks_max)))
do i=1,pt2_n_0(1+pt2_N_teeth/4) do i=1,pt2_n_0(1+pt2_N_teeth/4)
pt2_F(i) = pt2_n_tasks_max pt2_F(i) = pt2_n_tasks_max*pt2_min_parallel_tasks
enddo enddo
do i=1+pt2_n_0(pt2_N_teeth-pt2_N_teeth/4), N_det_generators do i=1+pt2_n_0(pt2_N_teeth-pt2_N_teeth/4), pt2_n_0(pt2_N_teeth-pt2_N_teeth/10)
pt2_F(i) = pt2_min_parallel_tasks
enddo
do i=1+pt2_n_0(pt2_N_teeth-pt2_N_teeth/10), N_det_generators
pt2_F(i) = 1 pt2_F(i) = 1
enddo enddo

6
src/perturbation/EZFIO.cfg
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@ -16,6 +16,12 @@ doc: The selection process stops when the largest variance (for all the state) i
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 0.0 default: 0.0
[pt2_min_parallel_tasks]
type: integer
doc: Minimum number of tasks in PT2 calculation
interface: ezfio,provider,ocaml
default: 1
[pt2_relative_error] [pt2_relative_error]
type: Normalized_float type: Normalized_float
doc: Stop stochastic |PT2| when the relative error is smaller than `pT2_relative_error` doc: Stop stochastic |PT2| when the relative error is smaller than `pT2_relative_error`