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added the possibility to introduce a threshold for saving the wave function in cis.irp.f
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@ -79,6 +79,6 @@ subroutine run
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call ezfio_set_cis_energy(CI_energy)
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call ezfio_set_cis_energy(CI_energy)
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psi_coef = ci_eigenvectors
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psi_coef = ci_eigenvectors
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SOFT_TOUCH psi_coef
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SOFT_TOUCH psi_coef
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call save_wavefunction_truncated(1.d-12)
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call save_wavefunction_truncated(threshold_save_wf)
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end
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end
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@ -136,3 +136,9 @@ doc: If |true|, discard any Slater determinants with an interaction smaller than
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interface: ezfio,provider,ocaml
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interface: ezfio,provider,ocaml
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default: False
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default: False
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[threshold_save_wf]
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type: Threshold
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doc: Threshold on the coefficients of the wave function when saving it into the ezfio
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interface: ezfio,provider,ocaml
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default: 1.e-14
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