QuantumPackage/src/tc_keywords/EZFIO.cfg

[read_rl_eigv]
type: logical
doc: If |true|, read the right/left eigenvectors from ezfio
interface: ezfio,provider,ocaml
default: False

[comp_left_eigv]
type: logical
doc: If |true|, computes also the left-eigenvector 
interface: ezfio,provider,ocaml
default: False

[three_body_h_tc]
type: logical
doc: If |true|, three-body terms are included
interface: ezfio,provider,ocaml
default: True 

[pure_three_body_h_tc]
type: logical
doc: If |true|, pure triple excitation three-body terms are included
interface: ezfio,provider,ocaml
default: False

[double_normal_ord]
type: logical
doc: If |true|, contracted double excitation three-body terms are included
interface: ezfio,provider,ocaml
default: False

[core_tc_op]
type: logical
doc: If |true|, takes the usual Hamiltonian for core orbitals (assumed to be doubly occupied) 
interface: ezfio,provider,ocaml
default: False

[full_tc_h_solver]
type: logical
doc: If |true|, you diagonalize the full TC H matrix 
interface: ezfio,provider,ocaml
default: False

[thresh_it_dav]
type: Threshold
doc: Thresholds on the energy for iterative Davidson used in TC
interface: ezfio,provider,ocaml
default: 1.e-5

[max_it_dav]
type: integer
doc: nb max of iteration in Davidson used in TC
interface: ezfio,provider,ocaml
default: 1000

[thresh_psi_r]
type: Threshold
doc: Thresholds on the coefficients of the right-eigenvector. Used for PT2 computation.
interface: ezfio,provider,ocaml
default: 0.000005

[thresh_psi_r_norm]
type: logical
doc: If |true|, you prune the WF to compute the PT1 coef based on the norm. If False, the pruning is done through the amplitude on the right-coefficient. 
interface: ezfio,provider,ocaml
default: False

[state_following_tc] 
type: logical
doc: If |true|, the states are re-ordered to match the input states
default: False
interface: ezfio,provider,ocaml

[bi_ortho]
type: logical
doc: If |true|, the MO basis is assumed to be bi-orthonormal
interface: ezfio,provider,ocaml
default: True

[symetric_fock_tc]
type: logical
doc: If |true|, using F+F^\dagger as Fock TC 
interface: ezfio,provider,ocaml
default: False

[thresh_tcscf]
type: Threshold
doc: Threshold on the convergence of the Hartree Fock energy.
interface: ezfio,provider,ocaml
default: 1.e-10

[n_it_tcscf_max]
type: Strictly_positive_int
doc: Maximum number of SCF iterations
interface: ezfio,provider,ocaml
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]
type: double precision
doc: exponents of the 1-body Jastrow
interface: ezfio
size: (nuclei.nucl_num)

[j1b_coeff]
type: double precision
doc: coeff of the 1-body Jastrow
interface: ezfio
size: (nuclei.nucl_num)

[j1b_type]
type: integer
doc: type of 1-body Jastrow
interface: ezfio, provider, ocaml
default: 0


[thr_degen_tc]
type: Threshold
doc: Threshold to determine if two orbitals are degenerate in TCSCF in order to avoid random quasi orthogonality between the right- and left-eigenvector for the same eigenvalue
interface: ezfio,provider,ocaml
default: 1.e-6

[maxovl_tc]
type: logical
doc: If |true|, maximize the overlap between orthogonalized left- and right eigenvectors 
interface: ezfio,provider,ocaml
default: False