Automatic code generation in density functional theory
| Main Author: | CPC, Mendeley |
|---|---|
| Other Authors: | Strange, R., Manby, F.R., Knowles, P.J. |
| Format: | Dataset |
| Terbitan: |
Mendeley
, 2001
|
| Subjects: | |
| Online Access: |
https:/data.mendeley.com/datasets/hxx37h5gyb |
| ctrlnum |
0.17632-hxx37h5gyb.1 |
|---|---|
| fullrecord |
<?xml version="1.0"?>
<dc><creator>CPC, Mendeley</creator><title>Automatic code generation in density functional theory </title><publisher>Mendeley</publisher><description>Abstract
We present a program, dfauto, that uses automatic code generation to produce Fortran code and LATEX documentation for implementing density functionals in a Kohn–Sham program. The user provides the formulae that define the density functional and dfauto produces Fortran to evaluate the exchange-correlation kernel on an integration grid, along with the gradients necessary for Kohn–Sham calculations. The program is implemented in Bourne shell and Maple.
Title of program: dfauto
Catalogue Id: ADNY_v1_0
Nature of problem
Density functional theory of electronic structure.
Versions of this program held in the CPC repository in Mendeley Data
ADNY_v1_0; dfauto; 10.1016/S0010-4655(01)00148-5
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)</description><subject>Physical Chemistry</subject><subject>Molecular Physics</subject><subject>Computational Physics</subject><contributor>Strange, R.</contributor><contributor>Manby, F.R.</contributor><contributor>Knowles, P.J.</contributor><type>Other:Dataset</type><identifier>10.17632/hxx37h5gyb.1</identifier><rights>Computer Physics Communications Journal Licence</rights><rights>https://www.elsevier.com/about/policies/open-access-licenses/elsevier-user-license/cpc-license/</rights><relation>https:/data.mendeley.com/datasets/hxx37h5gyb</relation><date>2001-05-15T11:00:00Z</date><recordID>0.17632-hxx37h5gyb.1</recordID></dc>
|
| format |
Other:Dataset Other |
| author |
CPC, Mendeley |
| author2 |
Strange, R. Manby, F.R. Knowles, P.J. |
| title |
Automatic code generation in density functional theory |
| publisher |
Mendeley |
| publishDate |
2001 |
| topic |
Physical Chemistry Molecular Physics Computational Physics |
| url |
https:/data.mendeley.com/datasets/hxx37h5gyb |
| contents |
Abstract
We present a program, dfauto, that uses automatic code generation to produce Fortran code and LATEX documentation for implementing density functionals in a Kohn–Sham program. The user provides the formulae that define the density functional and dfauto produces Fortran to evaluate the exchange-correlation kernel on an integration grid, along with the gradients necessary for Kohn–Sham calculations. The program is implemented in Bourne shell and Maple.
Title of program: dfauto
Catalogue Id: ADNY_v1_0
Nature of problem
Density functional theory of electronic structure.
Versions of this program held in the CPC repository in Mendeley Data
ADNY_v1_0; dfauto; 10.1016/S0010-4655(01)00148-5
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019) |
| id |
IOS7969.0.17632-hxx37h5gyb.1 |
| institution |
Universitas Islam Indragiri |
| affiliation |
onesearch.perpusnas.go.id |
| institution_id |
804 |
| institution_type |
library:university library |
| library |
Teknologi Pangan UNISI |
| library_id |
2816 |
| collection |
Artikel mulono |
| repository_id |
7969 |
| city |
INDRAGIRI HILIR |
| province |
RIAU |
| shared_to_ipusnas_str |
1 |
| repoId |
IOS7969 |
| first_indexed |
2020-04-08T08:34:09Z |
| last_indexed |
2020-04-08T08:34:09Z |
| recordtype |
dc |
| _version_ |
1686587854785871872 |
| score |
17.538404 |