mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 06:53:38 +01:00
276 lines
7.1 KiB
INI
276 lines
7.1 KiB
INI
[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: False
|
|
|
|
[three_e_3_idx_term]
|
|
type: logical
|
|
doc: If |true|, the diagonal 3-idx terms of the 3-e interaction are taken
|
|
interface: ezfio,provider,ocaml
|
|
default: True
|
|
|
|
[three_e_4_idx_term]
|
|
type: logical
|
|
doc: If |true|, the off-diagonal 4-idx terms of the 3-e interaction are taken
|
|
interface: ezfio,provider,ocaml
|
|
default: True
|
|
|
|
[three_e_5_idx_term]
|
|
type: logical
|
|
doc: If |true|, the off-diagonal 5-idx terms of the 3-e interaction are taken
|
|
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
|
|
|
|
[noL_standard]
|
|
type: logical
|
|
doc: If |true|, standard normal-ordering for L (to be used with three_body_h_tc |false|)
|
|
interface: ezfio,provider,ocaml
|
|
default: True
|
|
|
|
[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
|
|
|
|
[thrsh_cycle_tc]
|
|
type: Threshold
|
|
doc: Thresholds to cycle the integrals with the envelop
|
|
interface: ezfio,provider,ocaml
|
|
default: 1.e-10
|
|
|
|
[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
|
|
|
|
[symmetric_fock_tc]
|
|
type: logical
|
|
doc: If |true|, using F+F^t as Fock TC
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|
|
|
|
[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
|
|
|
|
[mu_r_ct]
|
|
type: double precision
|
|
doc: a parameter used to define mu(r)
|
|
interface: ezfio, provider, ocaml
|
|
default: 1.5
|
|
|
|
[beta_rho_power]
|
|
type: double precision
|
|
doc: a parameter used to define mu(r)
|
|
interface: ezfio, provider, ocaml
|
|
default: 0.33333
|
|
|
|
[zeta_erf_mu_of_r]
|
|
type: double precision
|
|
doc: a parameter used to define mu(r)
|
|
interface: ezfio, provider, ocaml
|
|
default: 1.
|
|
|
|
[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
|
|
|
|
[test_cycle_tc]
|
|
type: logical
|
|
doc: If |true|, the integrals of the three-body jastrow are computed with cycles
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|
|
|
|
[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_lr_angle]
|
|
type: double precision
|
|
doc: Maximum value of the angle between the couple of left and right orbital for the rotations
|
|
interface: ezfio,provider,ocaml
|
|
default: 20.0
|
|
|
|
[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
|
|
|
|
[io_tc_integ]
|
|
type: Disk_access
|
|
doc: Read/Write integrals int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao from/to disk [ Write | Read | None ]
|
|
interface: ezfio,provider,ocaml
|
|
default: None
|
|
|
|
[io_tc_norm_ord]
|
|
type: Disk_access
|
|
doc: Read/Write normal_two_body_bi_orth from/to disk [ Write | Read | None ]
|
|
interface: ezfio,provider,ocaml
|
|
default: None
|
|
|
|
[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
|
|
|
|
[use_ipp]
|
|
type: logical
|
|
doc: If |true|, use Manu IPP
|
|
interface: ezfio,provider,ocaml
|
|
default: True
|
|
|
|
[tc_grid1_a]
|
|
type: integer
|
|
doc: size of angular grid over r1: [ 6 | 14 | 26 | 38 | 50 | 74 | 86 | 110 | 146 | 170 | 194 | 230 | 266 | 302 | 350 | 434 | 590 | 770 | 974 | 1202 | 1454 | 1730 | 2030 | 2354 | 2702 | 3074 | 3470 | 3890 | 4334 | 4802 | 5294 | 5810 ]
|
|
interface: ezfio,provider,ocaml
|
|
default: 50
|
|
|
|
[tc_grid1_r]
|
|
type: integer
|
|
doc: size of radial grid over r1
|
|
interface: ezfio,provider,ocaml
|
|
default: 30
|
|
|
|
[tc_grid2_a]
|
|
type: integer
|
|
doc: size of angular grid over r2: [ 6 | 14 | 26 | 38 | 50 | 74 | 86 | 110 | 146 | 170 | 194 | 230 | 266 | 302 | 350 | 434 | 590 | 770 | 974 | 1202 | 1454 | 1730 | 2030 | 2354 | 2702 | 3074 | 3470 | 3890 | 4334 | 4802 | 5294 | 5810 ]
|
|
interface: ezfio,provider,ocaml
|
|
default: 266
|
|
|
|
[tc_grid2_r]
|
|
type: integer
|
|
doc: size of radial grid over r2
|
|
interface: ezfio,provider,ocaml
|
|
default: 70
|
|
|
|
[tc_integ_type]
|
|
type: character*(32)
|
|
doc: approach used to evaluate TC integrals [ analytic | numeric | semi-analytic ]
|
|
interface: ezfio,ocaml,provider
|
|
default: numeric
|
|
|
|
[minimize_lr_angles]
|
|
type: logical
|
|
doc: If |true|, you minimize the angle between the left and right vectors associated to degenerate orbitals
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|
|
|
|
[thresh_de_tc_angles]
|
|
type: Threshold
|
|
doc: Thresholds on delta E for changing angles between orbitals
|
|
interface: ezfio,provider,ocaml
|
|
default: 1.e-6
|
|
|
|
[ao_to_mo_tc_n3]
|
|
type: logical
|
|
doc: If |true|, memory scale of TC ao -> mo: O(N3)
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|
|
|
|
[tc_save_mem_loops]
|
|
type: logical
|
|
doc: If |true|, use loops to save memory TC
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|
|
|
|
[tc_save_mem]
|
|
type: logical
|
|
doc: If |true|, more calc but less mem
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|
|
|
|
[im_thresh_tc]
|
|
type: Threshold
|
|
doc: Thresholds on the Imag part of TC energy
|
|
interface: ezfio,provider,ocaml
|
|
default: 1.e-7
|
|
|
|
[transpose_two_e_int]
|
|
type: logical
|
|
doc: If |true|, you duplicate the two-electron TC integrals with the transpose matrix. Acceleates the PT2.
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|