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tc_keywords: combined

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Abdallah Ammar 2023-03-04 02:24:16 +01:00
parent 5b58b062d9
commit ec082f641b
1 changed files with 37 additions and 19 deletions
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56
src/tc_keywords/EZFIO.cfg
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@ -86,7 +86,7 @@ default: False
type: Threshold type: Threshold
doc: Threshold on the convergence of the Hartree Fock energy. doc: Threshold on the convergence of the Hartree Fock energy.
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 1.e-12 default: 1.e-10
[n_it_tcscf_max] [n_it_tcscf_max]
type: Strictly_positive_int type: Strictly_positive_int
@ -94,6 +94,12 @@ doc: Maximum number of SCF iterations
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 100 default: 100
[selection_tc]
type: integer
doc: if +1: only positive is selected, -1: only negative is selected, :0 both positive and negative
interface: ezfio,provider,ocaml
default: 0
[j1b_pen] [j1b_pen]
type: double precision type: double precision
doc: exponents of the 1-body Jastrow doc: exponents of the 1-body Jastrow
@ -130,12 +136,30 @@ doc: nb of Gaussians used to fit Jastrow fcts
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 20 default: 20
[max_dim_diis_tcscf]
type: integer
doc: Maximum size of the DIIS extrapolation procedure
interface: ezfio,provider,ocaml
default: 15
[level_shift_tcscf]
type: Positive_float
doc: Energy shift on the virtual MOs to improve TCSCF convergence
interface: ezfio,provider,ocaml
default: 0.
[tcscf_algorithm] [tcscf_algorithm]
type: character*(32) type: character*(32)
doc: Type of TCSCF algorithm used. Possible choices are [Simple | DIIS] doc: Type of TCSCF algorithm used. Possible choices are [Simple | DIIS]
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: Simple default: Simple
[im_thresh_tcscf]
type: Threshold
doc: Thresholds on the Imag part of energy
interface: ezfio,provider,ocaml
default: 1.e-7
[test_cycle_tc] [test_cycle_tc]
type: logical type: logical
doc: If |true|, the integrals of the three-body jastrow are computed with cycles doc: If |true|, the integrals of the three-body jastrow are computed with cycles
@ -154,29 +178,23 @@ doc: Threshold to determine if non-diagonal elements of L.T x R are close enouph
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 1.e-6 default: 1.e-6
[max_dim_diis_tcscf] [var_tc]
type: integer type: logical
doc: Maximum size of the DIIS extrapolation procedure doc: If |true|, use VAR-TC
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 15 default: False
[threshold_diis_tcscf] [read_tc_integ]
type: Threshold type: logical
doc: Threshold on the convergence of the DIIS error vector during a TCSCF calculation. If 0. is chosen, the square root of thresh_tcscf will be used. doc: If |true|, read integrals: int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 0. default: False
[level_shift_tcscf] [write_tc_integ]
type: Positive_float type: logical
doc: Energy shift on the virtual MOs to improve TCSCF convergence doc: If |true|, write integrals: int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 0. default: False
[im_thresh_tcscf]
type: Threshold
doc: Thresholds on the Imag part of energy
interface: ezfio,provider,ocaml
default: 1.e-7
[debug_tc_pt2] [debug_tc_pt2]
type: integer type: integer