1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
|
/* Ergo, version 3.5, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2016 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* KohnâSham Density Functional Theory Electronic Structure Calculations
* with Linearly Scaling Computational Time and Memory Usage,
* Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
* J. Chem. Theory Comput. 7, 340 (2011),
* <http://dx.doi.org/10.1021/ct100611z>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/*-*-mode: C; c-indentation-style: "bsd"; c-basic-offset: 4; -*-*/
/** @file dft.h Definitions exported by the DFT module.
Specific to full matrices, containing traces of Fortran influence
and really deprecated...
(c) Pawel Salek, pawsa@theochem.kth.se, feb 2002
*/
#ifndef _GENERAL_H_
#define _GENERAL_H_
#include <stdlib.h>
#ifdef __cplusplus
#define EXTERN_C extern "C"
#else
#define EXTERN_C
#endif
#if defined(__cplusplus)
#define RESTRICT
#else
/* We really do want to take advantage of the restrict keyword... */
#define RESTRICT restrict
#endif
#if !defined(__CVERSION)
#define __CVERSION__
#endif
#include "functionals.h"
#include "basisinfo.h"
#include "molecule.h"
#include "grid_reader.h"
/* Match Fortran name mangling. If the Fortran compiler does not
* mangle names, define NO_UNDERSCORE in CFLAGS. g77 and compaq fort
* (cryptically referred to with HAVE_GCPP below) for linux-alpha both
* insert a second underscore if routine name contains at least one
* underscore /hjaaj Oct04 */
#ifdef NO_UNDERSCORE
#define FSYM(a) a
#define FSYM2(a) a
#else
#define FSYM(a) a ## _
#if defined(VAR_G77) || defined(HAVE_GCPP)
#define FSYM2(a) a ## __
#else
#define FSYM2(a) a ## _
#endif
#endif
#if defined(VAR_PGF77)
#define __FUNCTION__ "PGI_does_not_define__FUNCTION__"
#endif
#if defined(SYS_SUN)
#define __FUNCTION__ "SUNs CC compiler_does_not_define__FUNCTION__"
#endif
#if defined(SYS_IRIX)
#define __FUNCTION__ "SGIs CC compiler_does_not_define__FUNCTION__"
#endif
#if defined(SYS_DEC)
#define __FUNCTION__ "DEC CC compiler does not define __FUNCTION__"
#endif
#define ELEMENTS(arr) (sizeof(arr)/sizeof(arr[0]))
EXTERN_C void dftpot0_(FirstDrv *ds, const real* weight, const FunDensProp* dp);
EXTERN_C void dftpot1_(SecondDrv *ds, const real* w, const FunDensProp* dp,
const int* triplet);
EXTERN_C int dft_setfunc(const char *line);
EXTERN_C void grid_set_tmpdir(const char *tmpdir);
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 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);
/* Property evaluators */
typedef void (*DFTPropEvalMaster)(void);
typedef void (*DFTPropEvalSlave)(real* work, int* lwork, const int* iprint);
extern int (*fort_print)(const char* format, ...);
#if !defined __inline__
/* inline some stuff whenever possible */
#define __inline__
#endif
#endif
|
