diff --git a/src/tc_keywords/EZFIO.cfg b/src/tc_keywords/EZFIO.cfg index 5d5477bc..8830a86e 100644 --- a/src/tc_keywords/EZFIO.cfg +++ b/src/tc_keywords/EZFIO.cfg @@ -86,7 +86,7 @@ default: False type: Threshold doc: Threshold on the convergence of the Hartree Fock energy. interface: ezfio,provider,ocaml -default: 1.e-12 +default: 1.e-10 [n_it_tcscf_max] type: Strictly_positive_int @@ -94,6 +94,12 @@ 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 @@ -130,12 +136,30 @@ 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 @@ -154,29 +178,23 @@ doc: Threshold to determine if non-diagonal elements of L.T x R are close enouph interface: ezfio,provider,ocaml default: 1.e-6 -[max_dim_diis_tcscf] -type: integer -doc: Maximum size of the DIIS extrapolation procedure +[var_tc] +type: logical +doc: If |true|, use VAR-TC interface: ezfio,provider,ocaml -default: 15 +default: False -[threshold_diis_tcscf] -type: Threshold -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. +[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: 0. +default: False -[level_shift_tcscf] -type: Positive_float -doc: Energy shift on the virtual MOs to improve TCSCF convergence +[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: 0. - -[im_thresh_tcscf] -type: Threshold -doc: Thresholds on the Imag part of energy -interface: ezfio,provider,ocaml -default: 1.e-7 +default: False [debug_tc_pt2] type: integer