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--- seminar:jacapo_man [2019/05/21 17:32] – [Valid kwargs] kimi
+++ seminar:jacapo_man [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1
@@ 行 1: / 行 1: @@
 ====== Jacapoマニュアル ======
 Python interface to the Fortran DACAPO code
+[[seminar:jacapo_manj|日本語旧版]]
 ===== コンストラクタ =====
+Initialize the Jacapo calculator
 <code python>
-__init__(self, nc='out.nc', outnc=None, deletenc=False, debug=30, stay_alive=False, **kwargs)
+__init__(self, nc = 'out.nc', outnc = None, deletenc = False,
-Initialize the Jacapo calculator
+               debug = 30, stay_alive = False, **kwargs)
 </code>
@@ 行 11: / 行 13: @@
-^ nc | string | output netcdf file, or input file if nc already exists |
+^ [[ase:nc|nc]] | string | output netcdf file, or input file if nc already exists |
 | outnc | string | output file. by default equal to nc |
 | deletenc | Boolean | determines whether the ncfile is deleted on initialization so a fresh run occurs. If True, the ncfile is deleted if it exists. |
@@ 行 22: / 行 24: @@
 ==== Valid kwargs ====
-| atoms | ASE.Atoms instance | atoms is an ase.Atoms object that will be attached to this calculator.|
+| [[ase:atoms|atoms]] | ASE.Atoms instance | atoms is an ase.Atoms object that will be attached to this calculator.|
-^ pw | integer | sets planewave cutoff |
+^ [[ase:cutoff |pw]] | integer | sets planewave cutoff |
-^ dw | integer | sets density cutoff |
+^ [[[[ase:cutoff |dw]] | integer | sets density cutoff |
-^ kpts | iterable | set chadi-cohen, monkhorst-pack kpt grid, e.g. kpts = (2,2,1) or explicit list of kpts |
+^ [[ase:kpts|kpts]] | iterable | set chadi-cohen, monkhorst-pack kpt grid, e.g. kpts = (2,2,1) or explicit list of kpts |
 | spinpol | Boolean | sets whether spin-polarization is used or not. |
 | fixmagmom | float | set the magnetic moment of the unit cell. only used in spin polarize calculations
-| ft | float | set the Fermi temperature used in occupation smearing |
+| [[ase:ft|ft]] | float | set the Fermi temperature used in occupation smearing |
-| xc | string | set the exchange-correlation functional. one of ['PZ', 'VWN', 'PW91', PBE', 'RPBE', 'revPBE'],
+| [[ase:xc|xc]] | string | set the exchange-correlation functional. one of ['PZ', 'VWN', 'PW91', PBE', 'RPBE', 'revPBE'],|
 | dipole | boolean | turn the dipole correction on (True) or off (False) |
 | | dictionary |  of parameters to fine-tune behavior {'status': False, 'mixpar': 0.2, 'initval': 0.0, 'adddipfield': 0.0, 'position': None} |
-^ nbands | integer | set the number of bands |
+^ [[ase:nbands|nbands]] | integer | set the number of bands |
 | symmetry | Boolean | Turn symmetry reduction on (True) or off (False) |
 | stress | Boolean | Turn stress calculation on (True) or off (False) |
+==== 使用法 ====
 Modification of the nc file only occurs at calculate time if needed
->>> calc = Jacapo('CO.nc')
+<code python>
+calc = Jacapo('CO.nc')
+</code>
 reads the calculator from CO.nc if it exists or
 minimally initializes CO.nc with dimensions if it does not exist.
->>> calc = Jacapo('CO.nc', pw=300)
+<code python>
+calc = Jacapo('CO.nc', pw=300)
+</code>
 reads the calculator from CO.nc or initializes it if
@@ 行 49: / 行 56: @@
 eV
+<code python>
+atoms = Jacapo.read_atoms('CO.nc')
+</code>
+returns the atoms in the netcdffile CO.nc, with the calculator
+attached to it.
+<code python>
+atoms, calc = read('CO.nc')
+</code>
 ===== クラスメソッド =====