quantum-espresso/HP/Doc/INPUT_HP.def

input_description -distribution {Quantum Espresso} -package PWscf -program hp.x {

    toc {}

    intro {
	@b {Input data format:} { } = optional, [ ] = it depends, # = comment

	@b {Structure of the input data:}
	===============================================================================

	@b &INPUTHP
	   ...
	@b /

    }

    namelist INPUTHP {

        var prefix -type CHARACTER {
            default { 'pwscf' }
            info {
                Prepended to input/output filenames; must be the same 
                used in the calculation of unperturbed system.
            }
        }

        var outdir -type CHARACTER {
            default {
                value of the @tt ESPRESSO_TMPDIR environment variable if set;
                @br current directory ('./') otherwise
            }
            info {
		Directory containing input, output, and scratch files; 
                must be the same as specified in the calculation of 
                the unperturbed system.
            }
        }

        var iverbosity -type INTEGER {
            default { 1 }
            info {
                = 1 : minimal output
                = 2 : as above + symmetry matrices, final response 
                      matrices chi0 and chi1 and their inverse matrices, 
                      full U matrix
                = 3 : as above + various detailed info about the NSCF 
                      calculation at k and k+q
                = 4 : as above + response occupation matrices at every 
                      iteration and for every q point in the star
            }
        }

        var max_seconds  -type REAL {
            default { 1.d7 }
            info {
             Maximum allowed run time before the job stops smoothly.
            }
        }

        vargroup -type INTEGER {
            var nq1
            var nq2
            var nq3
            default { 1,1,1 }
            info {
                Parameters of the Monkhorst-Pack grid (no offset).
                Same meaning as for nk1, nk2, nk3 in the input of pw.x.
            }
        }

        var skip_equivalence_q -type LOGICAL {
            default { .false. }
            info {
                If .true. then the HP code will skip the equivalence
                analysis of q points, and thus the full grid of q points
                will be used. Otherwise the symmetry is used to determine
                equivalent q points (star of q), and then perform
                calculations only for inequivalent q points.
            }
        }

        var determine_num_pert_only -type LOGICAL {
            default { .false. }
            see { find_atpert }
            info {
              If .true. determines the number of perturbations
              (i.e. which atoms will be perturbed) and exits smoothly 
              without performing any calculation. For DFT+U+V, it also 
              determines the indices of inter-site couples.
            }
        }

        var find_atpert -type INTEGER {
            default { 1 }
            info {
                Method for searching of atoms which must be perturbed.
                1 = Find how many inequivalent Hubbard atoms there are
                    by analyzing unperturbed occupations.
                2 = Find how many Hubbard atoms to perturb based on
                    how many different Hubbard atomic types there are.
                    Warning: atoms which have the same type but which 
                    are inequivalent by symmetry or which have different 
                    occupations will not be distinguished in this case 
                    (use option 1 or 3 instead).
                3 = Find how many inequivalent Hubbard atoms
                    there are using symmetry. Atoms which have the
                    same type but are not equivalent by symmetry will
                    be distinguished in this case.
             }
        }

        var docc_thr  -type REAL {
            default { 5.D-5 }
            info {
                Threshold for a comparison of unperturbed occupations
                which is needed for the selection of atoms which must 
                be perturbed. Can be used only when @ref find_atpert = 1.
            }
        }

        dimension skip_type -start 1 -end ntyp -type LOGICAL {
            default { skip_type(i) = .false. }
            see { equiv_type }
            info {
              @ref skip_type(i), where i runs over types of atoms.
              If @ref skip_type(i)=.true. then no linear-response 
              calculation will be performed for the i-th atomic type: 
              in this case @ref equiv_type(i) must be specified, otherwise 
              the HP code will stop. This option is useful if the 
              system has atoms of the same type but opposite spin 
              pollarizations (anti-ferromagnetic case).
              This keyword cannot be used when @ref find_atpert = 1.
            }
        }

        dimension equiv_type -start 1 -end ntyp -type INTEGER {
            default { equiv_type(i) = 0 }
            see { skip_type }
            info {
             @ref equiv_type(i), where i runs over types of atoms.
             @ref equiv_type(i)=j, will make type i equivalent to type j 
             (useful when nspin=2). Such a merging of types is done 
             only at the post-processing stage.
             This keyword cannot be used when @ref find_atpert = 1.
            }
        }

        dimension perturb_only_atom -start 1 -end ntyp -type LOGICAL {
            default { perturb_only_atom(i) = .false. }
            see { compute_hp }
            info {
             If @ref perturb_only_atom(i)=.true. then only the i-th 
             atom will be perturbed and considered in the run. 
             This variable is useful when one wants to split 
             the whole calculation on parts.

             @b Note: this variable has a higher priority than @ref skip_type.
            }
        }

        var start_q  -type INTEGER {
            default { 1 }
            see { last_q, sum_pertq }
            info {
                 Computes only the q points from @ref start_q to @ref last_q.

                 @b IMPORTANT: @ref start_q must be smaller or equal to 
                 the total number of q points found.
            }
        }

        var last_q  -type INTEGER {
            default { number of q points }
            see { start_q, sum_pertq }
            info {
                 Computes only the q points from @ref start_q to @ref last_q.

                 @b IMPORTANT: @ref last_q must be smaller or equal to 
                 the total number of q points found.
            }
        }

        var sum_pertq -type LOGICAL {
            default { .false. }
            see { start_q, last_q, perturb_only_atom }
            info {
             If it is set to .true. then the HP code will collect
             pieces of the response occupation matrices for all 
             q points. This variable should be used only when 
             @ref start_q, @ref last_q and @ref perturb_only_atom are used.
            }
        }

        var compute_hp -type LOGICAL {
            default { .false. }
            see { perturb_only_atom }
            info {
             If it is set to .true. then the HP code will collect
             pieces of the chi0 and chi matrices (which must have 
             been produced in previous runs) and then compute 
             Hubbard parameters. The HP code will look for files 
             tmp_dir/HP/prefix.chi.i.dat. Note that all files 
             prefix.chi.i.dat (where i runs over all perturbed 
             atoms) must be placed in one folder tmp_dir/HP/. 
             @ref compute_hp=.true. must be used only when the 
             calculation was parallelized over perturbations.
            }
        }

        var conv_thr_chi  -type REAL {
            default { 1.D-5 }
            info {
                Convergence threshold for the response function chi,
                which is defined as a trace of the response 
                occupation matrix.
            }
        }

        var thresh_init  -type REAL {
            default { 1.D-14 }
            info {
                Initial threshold for the solution of the linear 
                system (first iteration). Needed to converge the 
                bare (non-interacting) response function chi0. 
                The specified value will be multiplied by the 
                number of electrons in the system.
            }
        }
        
        var ethr_nscf  -type REAL {
            default { 1.D-11 }
            info {
                Threshold for the convergence of eigenvalues during 
                the iterative diagonalization of the Hamiltonian in 
                the non-self-consistent-field (NSCF) calculation at  
                k and k+q points. Note, this quantity is NOT extensive. 
            }
        }
         
	var niter_max -type INTEGER { 
	    default { 100 }
	    info {
		Maximum number of iterations in the iterative
                solution of the linear-response Kohn-Sham equations. 
	    }
	}

	var alpha_mix(i)  -type REAL { 
	    default { alpha_mix(1)=0.3 }
	    info { 
		Mixing parameter (for the i-th iteration) for updating 
                the response SCF potential using the modified Broyden 
                method. See: D.D. Johnson, PRB 38, 12807 (1988).
	    }
	}

	var nmix   -type INTEGER { 
	    default { 4 }
	    info { 
                Number of iterations used in potential mixing
                using the modified Broyden method. See:
                D.D. Johnson, PRB 38, 12807 (1988).
            }
	}

        var num_neigh   -type INTEGER {
            default { 6 }
            info {
                Number of nearest neighbors of every Hubbard atom which 
                will be considered when writting Hubbard V parameters to 
                the file parameters.out, which can be used in the 
                subsequent DFT+U+V calculation. This keyword is used only 
                when lda_plus_u_kind = 2 (post-processing stage).
            }
        }

        var lmin   -type INTEGER {
            default { 2 }
            info {
                Minimum value of the orbital quantum number of the Hubbard 
                atoms starting from which (and up to the maximum l in the 
                system) Hubbard V will be written to the file parameters.out.
                @ref lmin refers to the orbital quantum number of the atom 
                corresponding to the first site-index in Hubbard_V(:,:,:). 
                This keyword is used only when lda_plus_u_kind = 2 and only 
                in the post-processing stage. Example: @ref lmin=1 corresponds to 
                writing to file V between e.g. oxygen (with p states) and its 
                neighbors, and including V between transition metals (with d 
                states) and their neighbors. Instead, when @ref lmin=2 only the 
                latter will be written to parameters.out.
            }
        }

        var rmax   -type REAL {
            default { 100.D0 }
            info {
                Maximum distance (in Bohr) between two atoms to search 
                neighbors (used only at the postprocessing step when 
                lda_plus_u_kind = 2). This keyword is useful when there 
                are e.g. defects in the system.
            }
        }

}  
}