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added the possibility to introduce a threshold for saving the wave function in cis.irp.f

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This commit is contained in:
Emmanuel Giner 2021-09-28 11:53:34 +02:00
parent 9fd26ca1c8
commit 1d53e6fda2
2 changed files with 7 additions and 1 deletions
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2
src/cis/cis.irp.f
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@ -79,6 +79,6 @@ subroutine run
call ezfio_set_cis_energy(CI_energy) call ezfio_set_cis_energy(CI_energy)
psi_coef = ci_eigenvectors psi_coef = ci_eigenvectors
SOFT_TOUCH psi_coef SOFT_TOUCH psi_coef
call save_wavefunction_truncated(1.d-12) call save_wavefunction_truncated(threshold_save_wf)
end end

6
src/determinants/EZFIO.cfg
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@ -136,3 +136,9 @@ doc: If |true|, discard any Slater determinants with an interaction smaller than
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: False default: False
[threshold_save_wf]
type: Threshold
doc: Threshold on the coefficients of the wave function when saving it into the ezfio
interface: ezfio,provider,ocaml
default: 1.e-14