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Changed ci_threshold into save_threshold

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Anthony Scemama 2021-11-26 12:50:26 +01:00
parent fbfcc98f41
commit 691d8957dc
3 changed files with 8 additions and 8 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(ci_threshold) call save_wavefunction_truncated(save_threshold)
end end

2
src/cisd/cisd.irp.f
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@ -63,7 +63,7 @@ subroutine run
endif endif
psi_coef = ci_eigenvectors psi_coef = ci_eigenvectors
SOFT_TOUCH psi_coef SOFT_TOUCH psi_coef
call save_wavefunction_truncated(ci_threshold) call save_wavefunction_truncated(save_threshold)
call ezfio_set_cisd_energy(CI_energy) call ezfio_set_cisd_energy(CI_energy)
do i = 1,N_states do i = 1,N_states

12
src/determinants/EZFIO.cfg
View File

@ -48,7 +48,7 @@ default: 1
[threshold_generators] [threshold_generators]
type: Threshold type: Threshold
doc: Thresholds on generators (fraction of the square of the norm) doc: Thresholds on generators (fraction of the square of the norm)
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 0.999 default: 0.999
@ -80,7 +80,7 @@ type: integer
[psi_coef] [psi_coef]
interface: ezfio interface: ezfio
doc: Coefficients of the wave function doc: Coefficients of the wave function
type: double precision type: double precision
size: (determinants.n_det,determinants.n_states) size: (determinants.n_det,determinants.n_states)
[psi_det] [psi_det]
@ -92,7 +92,7 @@ size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det)
[psi_coef_qp_edit] [psi_coef_qp_edit]
interface: ezfio interface: ezfio
doc: Coefficients of the wave function doc: Coefficients of the wave function
type: double precision type: double precision
size: (determinants.n_det_qp_edit,determinants.n_states) size: (determinants.n_det_qp_edit,determinants.n_states)
[psi_det_qp_edit] [psi_det_qp_edit]
@ -126,17 +126,17 @@ default: 1.
[thresh_sym] [thresh_sym]
type: Threshold type: Threshold
doc: Thresholds to check if a determinant is connected with HF doc: Thresholds to check if a determinant is connected with HF
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 1.e-15 default: 1.e-15
[pseudo_sym] [pseudo_sym]
type: logical type: logical
doc: If |true|, discard any Slater determinants with an interaction smaller than thresh_sym with HF. doc: If |true|, discard any Slater determinants with an interaction smaller than thresh_sym with HF.
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: False default: False
[ci_threshold] [save_threshold]
type: Threshold type: Threshold
doc: Cut-off to apply to the CI coefficients when the wave function is stored doc: Cut-off to apply to the CI coefficients when the wave function is stored
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml