ergo
dft.h
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1/* Ergo, version 3.8, a program for linear scaling electronic structure
2 * calculations.
3 * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4 * and Anastasia Kruchinina.
5 *
6 * This program is free software: you can redistribute it and/or modify
7 * it under the terms of the GNU General Public License as published by
8 * the Free Software Foundation, either version 3 of the License, or
9 * (at your option) any later version.
10 *
11 * This program is distributed in the hope that it will be useful,
12 * but WITHOUT ANY WARRANTY; without even the implied warranty of
13 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14 * GNU General Public License for more details.
15 *
16 * You should have received a copy of the GNU General Public License
17 * along with this program. If not, see <http://www.gnu.org/licenses/>.
18 *
19 * Primary academic reference:
20 * Ergo: An open-source program for linear-scaling electronic structure
21 * calculations,
22 * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23 * Kruchinina,
24 * SoftwareX 7, 107 (2018),
25 * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26 *
27 * For further information about Ergo, see <http://www.ergoscf.org>.
28 */
29
30/*-*-mode: C; c-indentation-style: "bsd"; c-basic-offset: 4; -*-*/
37#ifndef _GENERAL_H_
38#define _GENERAL_H_
39
40#include <stdlib.h>
41
42#ifdef __cplusplus
43#define EXTERN_C extern "C"
44#else
45#define EXTERN_C
46#endif
47
48#if defined(__cplusplus)
49#define RESTRICT
50#else
51/* We really do want to take advantage of the restrict keyword... */
52#define RESTRICT restrict
53#endif
54
55#if !defined(__CVERSION)
56#define __CVERSION__
57#endif
58
59#include "functionals.h"
60
61#include "basisinfo.h"
62#include "molecule.h"
63#include "grid_reader.h"
64
65/* Match Fortran name mangling. If the Fortran compiler does not
66 * mangle names, define NO_UNDERSCORE in CFLAGS. g77 and compaq fort
67 * (cryptically referred to with HAVE_GCPP below) for linux-alpha both
68 * insert a second underscore if routine name contains at least one
69 * underscore /hjaaj Oct04 */
70#ifdef NO_UNDERSCORE
71#define FSYM(a) a
72#define FSYM2(a) a
73#else
74#define FSYM(a) a ## _
75#if defined(VAR_G77) || defined(HAVE_GCPP)
76#define FSYM2(a) a ## __
77#else
78#define FSYM2(a) a ## _
79#endif
80#endif
81
82#if defined(VAR_PGF77)
83#define __FUNCTION__ "PGI_does_not_define__FUNCTION__"
84#endif
85#if defined(SYS_SUN)
86#define __FUNCTION__ "SUNs CC compiler_does_not_define__FUNCTION__"
87#endif
88#if defined(SYS_IRIX)
89#define __FUNCTION__ "SGIs CC compiler_does_not_define__FUNCTION__"
90#endif
91#if defined(SYS_DEC)
92#define __FUNCTION__ "DEC CC compiler does not define __FUNCTION__"
93#endif
94
95#define ELEMENTS(arr) (sizeof(arr)/sizeof(arr[0]))
96
97
98EXTERN_C void dftpot0_(FirstDrv *ds, const real* weight, const FunDensProp* dp);
99EXTERN_C void dftpot1_(SecondDrv *ds, const real* w, const FunDensProp* dp,
100 const int* triplet);
101
102EXTERN_C int dft_setfunc(const char *line);
103EXTERN_C void grid_set_tmpdir(const char *tmpdir);
104
105
106EXTERN_C real dft_get_xc(int nElectrons, const real* dmat,
107 const BasisInfoStruct *bis, const Molecule *mol,
108 const Dft::GridParams& gss,
109 real* ksm, real* edfty,
110 int nThreads);
111EXTERN_C real dft_get_uxc(int nElectrons,
112 const real* dmata, const real *dmatb,
113 const BasisInfoStruct *bis, const Molecule *mol,
114 const Dft::GridParams& gss,
115 real* xca, real *xcb, real* edfty,
116 int nThreads);
117
118/* Property evaluators */
119typedef void (*DFTPropEvalMaster)(void);
120typedef void (*DFTPropEvalSlave)(real* work, int* lwork, const int* iprint);
121
122extern int (*fort_print)(const char* format, ...);
123
124
125#if !defined __inline__
126/* inline some stuff whenever possible */
127#define __inline__
128#endif
129
130#endif
Code for setting up basis functions starting from shells.
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
ergo_real real
Definition: test.cc:46
void(* DFTPropEvalMaster)(void)
Definition: dft.h:119
EXTERN_C void dftpot1_(SecondDrv *ds, const real *w, const FunDensProp *dp, const int *triplet)
Definition: dft_common.cc:776
EXTERN_C void grid_set_tmpdir(const char *tmpdir)
Definition: grid_reader.cc:116
EXTERN_C real dft_get_xc(int nElectrons, const real *dmat, const BasisInfoStruct *bis, const Molecule *mol, const Dft::GridParams &gss, real *ksm, real *edfty, int nThreads)
EXTERN_C int dft_setfunc(const char *line)
Definition: dft_common.cc:277
void(* DFTPropEvalSlave)(real *work, int *lwork, const int *iprint)
Definition: dft.h:120
EXTERN_C void dftpot0_(FirstDrv *ds, const real *weight, const FunDensProp *dp)
Definition: dft_common.cc:766
#define EXTERN_C
Definition: dft.h:45
int(* fort_print)(const char *format,...)
Definition: dft_common.cc:180
EXTERN_C real dft_get_uxc(int nElectrons, const real *dmata, const real *dmatb, const BasisInfoStruct *bis, const Molecule *mol, const Dft::GridParams &gss, real *xca, real *xcb, real *edfty, int nThreads)
Functional library interface.
Grid Generator interface.
Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic...
Definition: basisinfo.h:112
A structure describing the grid settings.
Definition: grid_params.h:59
A vector of first order derivatives with respect to two parameters: density rho and SQUARE of the gra...
Definition: dft_common.h:60
Definition: functionals.h:375
Definition: dft_common.h:70