forked from lijiext/lammps
124 lines
4.2 KiB
Plaintext
124 lines
4.2 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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pair_style awpmd/cut command :h3
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[Syntax:]
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pair_style awpmd/cut Rc keyword value ... :pre
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Rc = global cutoff, -1 means cutoff of half the shortest box length :ulb,l
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zero or more keyword/value pairs may be appended :l
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keyword = {hartree} or {dproduct} or {uhf} or {free} or {pbc} or {fix} or {harm} or {ermscale} or {flex_press} :l
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{hartree} value = none
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{dproduct} value = none
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{uhf} value = none
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{free} value = none
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{pbc} value = Plen
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Plen = periodic width of electron = -1 or positive value (distance units)
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{fix} value = Flen
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Flen = fixed width of electron = -1 or positive value (distance units)
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{harm} value = width
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width = harmonic width constraint
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{ermscale} value = factor
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factor = scaling between electron mass and width variable mass
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{flex_press} value = none :pre
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:ule
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[Examples:]
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pair_style awpmd/cut -1
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pair_style awpmd/cut 40.0 uhf free
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pair_coeff * *
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pair_coeff 2 2 20.0 :pre
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[Description:]
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This pair style contains an implementation of the Antisymmetrized Wave
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Packet Molecular Dynamics (AWPMD) method. Need citation here. Need
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basic formulas here. Could be links to other documents.
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Rc is the cutoff.
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The pair_style command allows for several optional keywords
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to be specified.
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The {hartree}, {dproduct}, and {uhf} keywords specify the form of the
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initial trial wave function for the system. If the {hartree} keyword
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is used, then a Hartree multielectron trial wave function is used. If
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the {dproduct} keyword is used, then a trial function which is a
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product of two determinants for each spin type is used. If the {uhf}
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keyword is used, then an unrestricted Hartree-Fock trial wave function
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is used.
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The {free}, {pbc}, and {fix} keywords specify a width constraint on
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the electron wavepackets. If the {free} keyword is specified, then there is no
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constraint. If the {pbc} keyword is used and {Plen} is specified as
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-1, then the maximum width is half the shortest box length. If {Plen}
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is a positive value, then the value is the maximum width. If the
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{fix} keyword is used and {Flen} is specified as -1, then electrons
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have a constant width that is read from the data file. If {Flen} is a
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positive value, then the constant width for all electrons is set to
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{Flen}.
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The {harm} keyword allow oscillations in the width of the
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electron wavepackets. More details are needed.
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The {ermscale} keyword specifies a unitless scaling factor
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between the electron masses and the width variable mass. More
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details needed.
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If the {flex_press} keyword is used, then a contribution from the
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electrons is added to the total virial and pressure of the system.
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This potential is designed to be used with "atom_style
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wavepacket"_atom_style.html definitions, in order to handle the
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description of systems with interacting nuclei and explicit electrons.
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The following coefficients must be defined for each pair of atoms
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types via the "pair_coeff"_pair_coeff.html command as in the examples
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above, or in the data file or restart files read by the
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"read_data"_read_data.html or "read_restart"_read_restart.html
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commands, or by mixing as described below:
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cutoff (distance units) :ul
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For {awpmd/cut}, the cutoff coefficient is optional. If it is not
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used (as in some of the examples above), the default global value
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specified in the pair_style command is used.
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:line
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[Mixing, shift, table, tail correction, restart, rRESPA info]:
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The "pair_modify"_pair_modify.html mix, shift, table, and tail options
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are not relevant for this pair style.
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This pair style writes its information to "binary restart
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files"_restart.html, so pair_style and pair_coeff commands do not need
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to be specified in an input script that reads a restart file.
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This pair style can only be used via the {pair} keyword of the
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"run_style respa"_run_style.html command. It does not support the
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{inner}, {middle}, {outer} keywords.
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:line
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[Restrictions:] none
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[Related commands:]
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"pair_coeff"_pair_coeff.html
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[Default:]
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These are the defaults for the pair_style keywords: {hartree} for the
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initial wavefunction, {free} for the wavepacket width.
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