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Code Issues Releases Wiki Activity

Forgt EZFIO.cfg file

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This commit is contained in:
Anthony Scemama 2015-04-10 00:45:09 +02:00
parent 8bb2c8c898
commit 17126c779e
1 changed files with 36 additions and 0 deletions
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src/CAS_SD/EZFIO.cfg Normal file
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[N_det_max_cas_sd]
type: Det_number_max
doc: Max number of determinants in the wave function
interface: input
default: 10000
[do_pt2_end]
type: logical
doc: If true, compute the PT2 at the end of the selection
interface: input
default: true
[PT2_max]
type: PT2_energy
doc: The selection process stops when the largest PT2 (for all the state is lower
than pt2_max in absolute value
interface: input
default: 0.0001
[var_pt2_ratio]
type: Normalized_float
doc: The selection process stops when the energy ratio variational/(variational+PT2)
is equal to var_pt2_ratio
interface: input
default: 0.75
[energy]
type: double precision
doc: "Calculated CAS-SD energy"
interface: output
[energy_pt2]
type: double precision
doc: "Calculated selected CAS-SD energy with PT2 correction"
interface: output