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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9205 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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doc/pair_eff.html
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@ -13,19 +13,26 @@
</H3> </H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<P>pair_style eff/cut cutoff limit_eradius pressure_with_evirials ecp type1 element1 type2 element2 ... typeN elementN <PRE>pair_style eff/cut cutoff keyword args ...
</P> </PRE>
<UL><LI>cutoff = global cutoff for Coulombic interactions <UL><LI>cutoff = global cutoff for Coulombic interactions
<LI>limit_eradius = limit electron size (optional)
<LI>pressure_with_evirials = include electron virials in system pressure (optional) <LI>zero or more keyword/value pairs may be appended
<LI>type1 ... typeN = LAMMPS atom type
<LI>element1 ... element2 = element symbol <PRE>keyword = <I>limit/eradius</I> or <I>pressure/evirials</I> or <I>ecp</I>
<I>limit/eradius</I> args = none
<I>pressure/evirials</I> args = none
<I>ecp</I> args = type element type element ...
type = LAMMPS atom type (1 to Ntypes)
element = element symbol (e.g. H, Si)
</PRE>
</UL> </UL>
<P><B>Examples:</B> <P><B>Examples:</B>
</P> </P>
<PRE>pair_style eff/cut 39.7 <PRE>pair_style eff/cut 39.7
pair_style eff/cut 40.0 limit_eradius pair_style eff/cut 40.0 limit/eradius
pair_style eff/cut 40.0 limit_eradius pressure_with_evirials pair_style eff/cut 40.0 limit/eradius pressure/evirials
pair_style eff/cut 40.0 ecp 1 Si 3 C pair_style eff/cut 40.0 ecp 1 Si 3 C
pair_coeff * * pair_coeff * *
pair_coeff 2 2 20.0 pair_coeff 2 2 20.0
@ -146,32 +153,34 @@ individual I,J type pair via the <A HREF = "pair_coeff.html">pair_coeff</A> comm
All type pairs use the same global cutoff specified in the pair_style All type pairs use the same global cutoff specified in the pair_style
command. command.
</P> </P>
<P>The <I>limit_eradius</I> and <I>pressure_with_evirials</I> settings are optional. <HR>
<P>The <I>limit/eradius</I> and <I>pressure/evirials</I> keywrods are optional.
Neither or both must be specified. If not specified they are unset. Neither or both must be specified. If not specified they are unset.
</P> </P>
<P>The <I>limit_eradius</I> is used to restrain electron size from becoming <P>The <I>limit/eradius</I> keyword is used to restrain electron size from
excessively diffuse at very high temperatures were the Gaussian wave becoming excessively diffuse at very high temperatures were the
packet representation breaks down, and from expanding as free Gaussian wave packet representation breaks down, and from expanding as
particles to infinite size. If unset, electron radius is free to free particles to infinite size. If unset, electron radius is free to
increase without bounds. If set, a restraining increase without bounds. If set, a restraining harmonic potential of
harmonic potential of the form E = 1/2k_ss^2 for s > L_box/2, where the form E = 1/2k_ss^2 for s > L_box/2, where k_s = 1 Hartrees/Bohr^2,
k_s = 1 Hartrees/Bohr^2, is applied on the electron radius. is applied on the electron radius.
</P> </P>
<P>The <I>pressure_with_evirials</I> is used to control between two types of pressure <P>The <I>pressure/evirials</I> keyword is used to control between two types
computation: if unset, the computed pressure does not include the of pressure computation: if unset, the computed pressure does not
electronic radial virials contributions to the total pressure (scalar include the electronic radial virials contributions to the total
or tensor). If set, the computed pressure will include the pressure (scalar or tensor). If set, the computed pressure will
electronic radial virial contributions to the total pressure (scalar include the electronic radial virial contributions to the total
and tensor). pressure (scalar and tensor).
</P> </P>
<P>The <I>ecp</I> is used to associate an ECP representation for a particular <P>The <I>ecp</I> keyword is used to associate an ECP representation for a
atom type. The ECP captures the orbital overlap between a core pseudo particular atom type. The ECP captures the orbital overlap between a
particle and valence electrons within the Pauli repulsion. A list of core pseudo particle and valence electrons within the Pauli repulsion.
type:element-symbol pairs may be provided for all ECP representations, A list of type:element-symbol pairs may be provided for all ECP
after the "ecp" keyword. representations, after the "ecp" keyword.
</P> </P>
<P>IMPORTANT NOTE: Default ECP parameters are provided for C, N, O, Al, <P>IMPORTANT NOTE: Default ECP parameters are provided for C, N, O, Al,
and Si. Users can modify these using the <I>pair_coeff</I> command as and Si. Users can modify these using the pair_coeff command as
exemplified above. For this, the User must distinguish between two exemplified above. For this, the User must distinguish between two
different functional forms supported, one that captures the orbital different functional forms supported, one that captures the orbital
overlap assuming the s-type core interacts with an s-like valence overlap assuming the s-type core interacts with an s-like valence

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doc/pair_eff.txt
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@ -10,19 +10,23 @@ pair_style eff/cut command :h3
[Syntax:] [Syntax:]
pair_style eff/cut cutoff limit_eradius pressure_with_evirials ecp type1 element1 type2 element2 ... typeN elementN pair_style eff/cut cutoff keyword args ... :pre
cutoff = global cutoff for Coulombic interactions
limit_eradius = limit electron size (optional)
pressure_with_evirials = include electron virials in system pressure (optional)
type1 ... typeN = LAMMPS atom type
element1 ... element2 = element symbol :ul
cutoff = global cutoff for Coulombic interactions :ulb,l
zero or more keyword/value pairs may be appended :l
keyword = {limit/eradius} or {pressure/evirials} or {ecp}
{limit/eradius} args = none
{pressure/evirials} args = none
{ecp} args = type element type element ...
type = LAMMPS atom type (1 to Ntypes)
element = element symbol (e.g. H, Si) :pre
:ule
[Examples:] [Examples:]
pair_style eff/cut 39.7 pair_style eff/cut 39.7
pair_style eff/cut 40.0 limit_eradius pair_style eff/cut 40.0 limit/eradius
pair_style eff/cut 40.0 limit_eradius pressure_with_evirials pair_style eff/cut 40.0 limit/eradius pressure/evirials
pair_style eff/cut 40.0 ecp 1 Si 3 C pair_style eff/cut 40.0 ecp 1 Si 3 C
pair_coeff * * pair_coeff * *
pair_coeff 2 2 20.0 pair_coeff 2 2 20.0
@ -143,32 +147,34 @@ individual I,J type pair via the "pair_coeff"_pair_coeff.html command.
All type pairs use the same global cutoff specified in the pair_style All type pairs use the same global cutoff specified in the pair_style
command. command.
The {limit_eradius} and {pressure_with_evirials} settings are optional. :line
The {limit/eradius} and {pressure/evirials} keywrods are optional.
Neither or both must be specified. If not specified they are unset. Neither or both must be specified. If not specified they are unset.
The {limit_eradius} is used to restrain electron size from becoming The {limit/eradius} keyword is used to restrain electron size from
excessively diffuse at very high temperatures were the Gaussian wave becoming excessively diffuse at very high temperatures were the
packet representation breaks down, and from expanding as free Gaussian wave packet representation breaks down, and from expanding as
particles to infinite size. If unset, electron radius is free to free particles to infinite size. If unset, electron radius is free to
increase without bounds. If set, a restraining increase without bounds. If set, a restraining harmonic potential of
harmonic potential of the form E = 1/2k_ss^2 for s > L_box/2, where the form E = 1/2k_ss^2 for s > L_box/2, where k_s = 1 Hartrees/Bohr^2,
k_s = 1 Hartrees/Bohr^2, is applied on the electron radius. is applied on the electron radius.
The {pressure_with_evirials} is used to control between two types of pressure The {pressure/evirials} keyword is used to control between two types
computation: if unset, the computed pressure does not include the of pressure computation: if unset, the computed pressure does not
electronic radial virials contributions to the total pressure (scalar include the electronic radial virials contributions to the total
or tensor). If set, the computed pressure will include the pressure (scalar or tensor). If set, the computed pressure will
electronic radial virial contributions to the total pressure (scalar include the electronic radial virial contributions to the total
and tensor). pressure (scalar and tensor).
The {ecp} is used to associate an ECP representation for a particular The {ecp} keyword is used to associate an ECP representation for a
atom type. The ECP captures the orbital overlap between a core pseudo particular atom type. The ECP captures the orbital overlap between a
particle and valence electrons within the Pauli repulsion. A list of core pseudo particle and valence electrons within the Pauli repulsion.
type:element-symbol pairs may be provided for all ECP representations, A list of type:element-symbol pairs may be provided for all ECP
after the "ecp" keyword. representations, after the "ecp" keyword.
IMPORTANT NOTE: Default ECP parameters are provided for C, N, O, Al, IMPORTANT NOTE: Default ECP parameters are provided for C, N, O, Al,
and Si. Users can modify these using the {pair_coeff} command as and Si. Users can modify these using the pair_coeff command as
exemplified above. For this, the User must distinguish between two exemplified above. For this, the User must distinguish between two
different functional forms supported, one that captures the orbital different functional forms supported, one that captures the orbital
overlap assuming the s-type core interacts with an s-like valence overlap assuming the s-type core interacts with an s-like valence