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qp_plugins_scemama/devel/ccsd_gpu/EZFIO.cfg
2023-08-04 16:54:48 +02:00

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[cc_thresh_conv]
type: double precision
doc: Threshold for the convergence of the residual equations.
interface: ezfio,ocaml,provider
default: 1e-6
[cc_max_iter]
type: integer
doc: Maximum number of iterations.
interface: ezfio,ocaml,provider
default: 100
[cc_diis_depth]
type: integer
doc: Maximum depth of the DIIS, i.e., maximum number of iterations that the DIIS keeps in memory. Warning, we allocate matrices with the diis depth at the beginning without update. If you don't have enough memory it should crash in memory.
interface: ezfio,ocaml,provider
default: 8
[cc_level_shift]
type: double precision
doc: Level shift for the CC
interface: ezfio,ocaml,provider
default: 0.0
[cc_level_shift_guess]
type: double precision
doc: Level shift for the guess of the CC amplitudes
interface: ezfio,ocaml,provider
default: 0.0
[cc_update_method]
type: character*(32)
doc: Method used to update the CC amplitudes. none -> normal, diis -> with diis.
interface: ezfio,ocaml,provider
default: diis
[cc_guess_t1]
type: character*(32)
doc: Guess used to initialize the T1 amplitudes. none -> 0, MP -> perturbation theory, read -> read from disk.
interface: ezfio,ocaml,provider
default: MP
[cc_guess_t2]
type: character*(32)
doc: Guess used to initialize the T2 amplitudes. none -> 0, MP -> perturbation theory, read -> read from disk.
interface: ezfio,ocaml,provider
default: MP
[io_amplitudes]
type: Disk_access
doc: Read/Write |CCSD| amplitudes from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
[cc_par_t]
type: logical
doc: If true, the CCSD(T) will be computed.
interface: ezfio,ocaml,provider
default: False
[cc_dev]
type: logical
doc: Only for dev purposes.
interface: ezfio,ocaml,provider
default: False
[cc_ref]
type: integer
doc: Index of the reference determinant in psi_det for CC calculation.
interface: ezfio,ocaml,provider
default: 1
[energy]
type: double precision
doc: CCSD energy
interface: ezfio
[energy_t]
type: double precision
doc: CCSD(T) energy
interface: ezfio