qp2/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^t 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

[ng_fit_jast]
type: integer
doc: nb of Gaussians used to fit Jastrow fcts
interface: ezfio,provider,ocaml
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]
type: character*(32)
doc: Type of TCSCF algorithm used. Possible choices are [Simple | DIIS]
interface: ezfio,provider,ocaml
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]
type: logical
doc: If |true|, the integrals of the three-body jastrow are computed with cycles
interface: ezfio,provider,ocaml
default: True

[thresh_biorthog_diag]
type: Threshold
doc: Threshold to determine if diagonal elements of the bi-orthogonal condition L.T x R are close enouph to 1
interface: ezfio,provider,ocaml
default: 1.e-6

[thresh_biorthog_nondiag]
type: Threshold
doc: Threshold to determine if non-diagonal elements of L.T x R are close enouph to 0
interface: ezfio,provider,ocaml
default: 1.e-6

[var_tc]
type: logical
doc: If |true|, use VAR-TC 
interface: ezfio,provider,ocaml
default: False

[read_tc_integ]
type: logical
doc: If |true|, read integrals: int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao
interface: ezfio,provider,ocaml
default: False

[write_tc_integ]
type: logical
doc: If |true|, write integrals: int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao
interface: ezfio,provider,ocaml
default: False

[debug_tc_pt2]
type: integer
doc: If :: 1 then you compute the TC-PT2 the old way, :: 2 then you check with the new version but without three-body
interface: ezfio,provider,ocaml
default: -1

[only_spin_tc_right]
type: logical
doc: If |true|, only the right part of WF is used to compute spin dens
interface: ezfio,provider,ocaml
default: False

[save_sorted_tc_wf]
type: logical
doc: If |true|, save the bi-ortho wave functions in a sorted way
interface: ezfio,provider,ocaml
default: True