@surface - abinitio
http://sstweb.ee.ous.ac.jp/
2026-04-18T20:00:16+00:00@surface
http://sstweb.ee.ous.ac.jp/
http://sstweb.ee.ous.ac.jp/lib/exe/fetch.php?media=wiki:logo.pngtext/html2022-08-23T06:59:59+00:00Anonymous (anonymous@undisclosed.example.com)ase
http://sstweb.ee.ous.ac.jp/doku.php?id=abinitio:ase&rev=1661237999&do=diff
<html>
<table width=“100%” cellspacing=0 cellpadding=2 border=0 summary=“heading”>
<tr bgcolor=“#7799ee”>
<td valign=bottom> <br>
<font color=“#ffffff” face=“helvetica, arial”> <br><big><big><strong>ase</strong></big></big></font></tdtext/html2022-08-24T02:03:19+00:00Anonymous (anonymous@undisclosed.example.com)ase_atom
http://sstweb.ee.ous.ac.jp/doku.php?id=abinitio:ase_atom&rev=1661306599&do=diff
ase.atom
<html><head><title>Python: module ase.atom</title></head><body bgcolor=“#f0f0f8”><br>
<p>
<table summary=“section” border=“0” cellpadding=“2” cellspacing=“0” width=“100%”>
<tbody>
<tr>
<td width=“100%”><dl></dl>
<p>
<table summary=text/html2022-08-24T02:04:20+00:00Anonymous (anonymous@undisclosed.example.com)ase_atoms
http://sstweb.ee.ous.ac.jp/doku.php?id=abinitio:ase_atoms&rev=1661306660&do=diff
module ase.atoms
<html><head><title>Python: module ase.atoms</title></head><body bgcolor=“#f0f0f8”><br>
<br>
<p>
<table summary=“section” border=“0” cellpadding=“2” cellspacing=“0” width=“100%”>
<tbody>
<tr><td> </td>
<td width=text/html2022-08-24T02:43:02+00:00Anonymous (anonymous@undisclosed.example.com)ase_atoms_man
http://sstweb.ee.ous.ac.jp/doku.php?id=abinitio:ase_atoms_man&rev=1661308982&do=diff
Atoms object
The Atoms object can represent an isolated molecule, or a
periodically repeated structure. It has a unit cell and
there may be periodic boundary conditions along any of the three
unit cell axes.
Information about the atoms (atomic numbers and position) is
stored in ndarrays. Optionally, there can be information about
tags, momenta, masses, magnetic moments and charges.text/html2022-08-24T02:25:41+00:00Anonymous (anonymous@undisclosed.example.com)ase_atom_man
http://sstweb.ee.ous.ac.jp/doku.php?id=abinitio:ase_atom_man&rev=1661307941&do=diff
Atom Object
Class for representing a single atom.
Parameters
symbol str or int Can be a chemical symbol (str) or an atomic number (int). position sequence of 3 floats Atomi position. tag int Special purpose tag. momentum sequence of 3 floats Momentum for atom.text/html2022-08-24T00:36:04+00:00Anonymous (anonymous@undisclosed.example.com)ase_jacapo
http://sstweb.ee.ous.ac.jp/doku.php?id=abinitio:ase_jacapo&rev=1661301364&do=diff
ase.calculators.jacapo.jacapo
<html><head><title>Python: module ase.calculators.jacapo.jacapo</title></head><body bgcolor=“#f0f0f8”><br>
<br>
<p>
<table summary=“section” border=“0” cellpadding=“2” cellspacing=“0” width=“100%”$^1$$_0$$_0$$_0$$widthofgaussian*1.5^(n-1)$$n$$ ert G ert^2$$<$$nbands=nvalence*0.65 + 4$text/html2022-08-24T02:45:17+00:00Anonymous (anonymous@undisclosed.example.com)ase_jacapo_man
http://sstweb.ee.ous.ac.jp/doku.php?id=abinitio:ase_jacapo_man&rev=1661309117&do=diff
Jacapo Object
Python interface to the Fortran DACAPO code.
<html><head><title>Python: module ase.calculators.jacapo.jacapo</title></head><body bgcolor=“#f0f0f8”><br>
<br>
<p>
<table summary=“section” border=“0” cellpadding=“2” cellspacing=$^1$$_0$$_0$$_0$$widthofgaussian*1.5^(n-1)$$n$$ ert G ert^2$$<$$nbands=nvalence*0.65 + 4$