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/* Ergo, version 3.8.2, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2023 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:
* Ergo: An open-source program for linear-scaling electronic structure
* calculations,
* Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
* Kruchinina,
* SoftwareX 7, 107 (2018),
* <http://dx.doi.org/10.1016/j.softx.2018.03.005>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/*-*-mode: C; c-indentation-style: "bsd"; c-basic-offset: 4; -*-*/
/** @file functionals.c General functional selection and input processing.
(c) Pawel Salek, pawsa@theochem.kth.se, 2001-08-02
*/
#include <stdarg.h>
#include <stddef.h>
#include <stdio.h>
#include <string.h>
#include <stdlib.h>
#define __CVERSION__
#include "functionals.h"
Functional* available_functionals[] = {
/* generic functionals */
&BeckeFunctional,
&KTFunctional,
&LB94Functional,
&LYPFunctional,
&OPTXFunctional,
&P86cFunctional,
&PW86xFunctional,
&Pw91xFunctional,
&Pw91cFunctional,
&PW92cFunctional,
&PZ81Functional,
&PbecFunctional,
&PbexFunctional,
&SlaterFunctional,
&VWN3Functional,
&VWN5Functional,
&VWNIFunctional,
&VWN3IFunctional,
&VWNFunctional,
&XAlphaFunctional,
/* mixed functionals */
&B3LYPFunctional,
&B3LYPGaussFunctional,
&B3P86Functional,
&B3P86GFunctional,
&B3PW91Functional,
&BHandHFunctional,
&BHandHLYPFunctional,
&BLYPFunctional,
&BP86Functional,
&BPW91Functional,
&Camb3lypFunctional,
&CamFunctional,
&CombineFunctional,
&GGAKeyFunctional,
&HseFunctional,
&KT1Functional,
&KT2Functional,
&KT3Functional,
&LDAFunctional,
&OLYPFunctional,
&PBE0Functional,
&PBEFunctional,
&SVWN3Functional,
&SVWN5Functional,
NULL
};
static int my_printf(const char *fmt, ...)
{
int i;va_list ap; va_start(ap, fmt); i= vprintf(fmt, ap); va_end(ap);
puts("");
return i;
}
static void set_hf_weight(real w) {}
static real get_hf_weight(void) {return 0;}
static void set_cam_param(real w, real b) {}
Functional* selected_func = &LDAFunctional;
int (*fun_printf)(const char *fmt, ...) = my_printf;
void (*fun_set_hf_weight)(real w) = set_hf_weight;
real (*fun_get_hf_weight)(void) = get_hf_weight;
void (*fun_set_cam_param)(real w, real b) = set_cam_param;
/* =================================================================== */
enum FunError
fun_select_by_name(const char *conf_string)
{
int ok, i;
char func_name[40];
sscanf(conf_string,"%39s", func_name);
for(i=0; available_functionals[i]; i++)
if(strcasecmp(available_functionals[i]->name, func_name)==0) {
selected_func = available_functionals[i];
ok = selected_func->read ?
selected_func->read(conf_string+strlen(func_name)) : 1;
return ok ? FUN_OK : FUN_CONF_ERROR;
}
return FUN_UNKNOWN;
}
void
drv1_clear(FunFirstFuncDrv* gga)
{
memset(gga, 0, sizeof(*gga));
}
void
drv2_clear(FunSecondFuncDrv* gga)
{
memset(gga, 0, sizeof(*gga));
}
void
drv3_clear(FunThirdFuncDrv* gga)
{
memset(gga, 0, sizeof(*gga));
}
void
drv4_clear(FunFourthFuncDrv* gga)
{
memset(gga, 0, sizeof(*gga));
}
int fun_true(void) { return 1; }
int fun_false(void) { return 0; }
/* =================================================================== */
/* fortran (and not only) functional stub routines */
/* =================================================================== */
/** dftreport:
report the selected functional and its configuration.
*/
void
dftreport_(void)
{
fun_printf(" This is a DFT calculation of type: %s",
selected_func->name);
if(selected_func->report)
selected_func->report();
}
void
dftlistfuncs_(void)
{
int i;
fun_printf("\nAvailable functionals:");
for(i=0; available_functionals[i]; i++)
fun_printf(available_functionals[i]->name);
}
void
dftlistfuncs_using_printf_(void)
{
int i;
printf("\nAvailable functionals:\n");
for(i=0; available_functionals[i]; i++)
printf("%s\n", available_functionals[i]->name);
}
/* declare both known fortran name-mangled variants */
int
dft_isgga_(void)
{ return selected_func->is_gga(); }
int
dft_isgga__(void)
{ return selected_func->is_gga(); }
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