libxc-dev 2.1.1-1 / usr / include / xc.h

This file is indexed.

/usr/include/xc.h is in libxc-dev 2.1.1-1.

This file is owned by root:root, with mode 0o644.

The actual contents of the file can be viewed below. 

  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
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
/*
 Copyright (C) 2006-2007 M.A.L. Marques

 This program is free software; you can redistribute it and/or modify
 it under the terms of the GNU Lesser 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 Lesser General Public License for more details.
  
 You should have received a copy of the GNU Lesser General Public License
 along with this program; if not, write to the Free Software
 Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA  02110-1301  USA
*/

#ifndef _XC_H
#define _XC_H

#ifdef __cplusplus
extern "C" {
#endif

#include <xc_version.h>
#include "xc_config.h"
  
#define XC_UNPOLARIZED          1
#define XC_POLARIZED            2

#define XC_NON_RELATIVISTIC     0
#define XC_RELATIVISTIC         1

#define XC_EXCHANGE             0
#define XC_CORRELATION          1
#define XC_EXCHANGE_CORRELATION 2
#define XC_KINETIC              3

#define XC_FAMILY_UNKNOWN      -1
#define XC_FAMILY_LDA           1
#define XC_FAMILY_GGA           2
#define XC_FAMILY_MGGA          4
#define XC_FAMILY_LCA           8
#define XC_FAMILY_OEP          16
#define XC_FAMILY_HYB_GGA      32
#define XC_FAMILY_HYB_MGGA     64

/* flags that can be used in info.flags */
#define XC_FLAGS_HAVE_EXC         (1 <<  0) /*    1 */
#define XC_FLAGS_HAVE_VXC         (1 <<  1) /*    2 */
#define XC_FLAGS_HAVE_FXC         (1 <<  2) /*    4 */
#define XC_FLAGS_HAVE_KXC         (1 <<  3) /*    8 */
#define XC_FLAGS_HAVE_LXC         (1 <<  4) /*   16 */
#define XC_FLAGS_1D               (1 <<  5) /*   32 */
#define XC_FLAGS_2D               (1 <<  6) /*   64 */
#define XC_FLAGS_3D               (1 <<  7) /*  128 */
#define XC_FLAGS_HYB_CAM          (1 <<  8) /*  256 */
#define XC_FLAGS_STABLE           (1 <<  9) /*  512 */
#define XC_FLAGS_DEVELOPMENT      (1 << 10) /* 1024 */

#define XC_TAU_EXPLICIT         0
#define XC_TAU_EXPANSION        1

/* These are old names keep for compatibility, and that should disappear soon */
#define XC_GGA_XC_LB          160
#define XC_GGA_K_ABSR1        506
#define XC_GGA_K_ABSR2        507

void XC(version)(int *major, int *minor);

struct XC(func_type);

typedef struct{
  int   number;   /* indentifier number */
  int   kind;     /* XC_EXCHANGE, XC_CORRELATION, or XC_EXCHANGE_CORRELATION */

  char *name;     /* name of the functional, e.g. "PBE" */
  int   family;   /* type of the functional, e.g. XC_FAMILY_GGA */
  char *refs;     /* references                       */

  int   flags;    /* see above for a list of possible flags */

  FLOAT min_dens;
  FLOAT min_grad;
  FLOAT min_tau;
  FLOAT min_zeta;

  void (*init)(struct XC(func_type) *p);
  void (*end) (struct XC(func_type) *p);
  void (*lda) (const struct XC(func_type) *p, int np, 
	       const FLOAT *rho, 
	       FLOAT *zk, FLOAT *vrho, FLOAT *v2rho2, FLOAT *v3rho3);
  void (*gga) (const struct XC(func_type) *p, int np, 
	       const FLOAT *rho, const FLOAT *sigma, 
	       FLOAT *zk, FLOAT *vrho, FLOAT *vsigma,
	       FLOAT *v2rho2, FLOAT *v2rhosigma, FLOAT *v2sigma2,
	       FLOAT *v3rho3, FLOAT *v3rho2sigma, FLOAT *v3rhosigma2, FLOAT *v3sigma3);
  void (*mgga)(const struct XC(func_type) *p, int np, 
	       const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl_rho, const FLOAT *tau,
	       FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl_rho, FLOAT *vtau,
	       FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2tau2, FLOAT *v2lapl2,
	       FLOAT *v2rhosigma, FLOAT *v2rhotau, FLOAT *v2rholapl, 
	       FLOAT *v2sigmatau, FLOAT *v2sigmalapl, FLOAT *v2taulapl);
} XC(func_info_type);


struct XC(func_type){
  const XC(func_info_type) *info;       /* all the information concerning this functional */
  int nspin;                            /* XC_UNPOLARIZED or XC_POLARIZED  */
  
  int n_func_aux;                       /* how many auxiliary functions we need */
  struct XC(func_type) **func_aux;      /* most GGAs are based on a LDA or other GGAs  */
  FLOAT *mix_coef;                      /* coefficients for the mixing */

  FLOAT cam_omega;                      /* range separation parameter for hybrids */
  FLOAT cam_alpha;                      /* the Hartree-Fock mixing parameter for the hybrids */
  FLOAT cam_beta;                       /* idem, but for the screened hybrid */

  int func;                             /* Shortcut in case of several functionals sharing the same interface */
  int n_rho, n_sigma, n_tau, n_lapl;    /* spin dimensions of the arrays */
  int n_zk;

  int n_vrho, n_vsigma, n_vtau, n_vlapl;

  int n_v2rho2, n_v2sigma2, n_v2tau2, n_v2lapl2,
    n_v2rhosigma, n_v2rhotau, n_v2rholapl, 
    n_v2sigmatau, n_v2sigmalapl, n_v2lapltau;

  int n_v3rho3, n_v3rho2sigma, n_v3rhosigma2, n_v3sigma3;
  
  void *params;                         /* this allows us to fix parameters in the functional */
};

typedef struct XC(func_type) XC(func_type);

/* functionals */
int   XC(functional_get_number)(const char *name);
char *XC(functional_get_name)(int number);
int   XC(family_from_id)(int id, int *family, int *number);
int   XC(func_init)(XC(func_type) *p, int functional, int nspin);
void  XC(func_end)(XC(func_type) *p);

#include "xc_funcs.h"

int  XC(lda_init)(XC(func_type) *p, const XC(func_info_type) *info, int nspin);
void XC(lda_end) (XC(func_type) *p);

void XC(lda)        (const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *zk, FLOAT *vrho, FLOAT *v2rho2, FLOAT *v3rho3);
void XC(lda_exc)    (const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *zk);
void XC(lda_exc_vxc)(const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *zk, FLOAT *vrho);
void XC(lda_vxc)    (const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *vrho);
void XC(lda_fxc)    (const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *v2rho2);
void XC(lda_kxc)    (const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *v3rho3);

void XC(lda_x_set_params)        (XC(func_type) *p, FLOAT alpha, int relativistic, FLOAT omega);
void XC(lda_x_1d_set_params)     (XC(func_type) *p, int interaction, FLOAT bb);
void XC(lda_c_1d_csc_set_params) (XC(func_type) *p, int interaction, FLOAT bb);
void XC(lda_c_xalpha_set_params) (XC(func_type) *p, FLOAT alpha);
void XC(lda_c_2d_prm_set_params) (XC(func_type) *p, FLOAT N);
void XC(lda_c_vwn_set_params)    (XC(func_type) *p, int spin_interpolation);


int  XC(gga_init)(XC(func_type) *p, const XC(func_info_type) *info, int nspin);
void XC(gga_end) (XC(func_type) *p);
void XC(gga)     (const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, 
		  FLOAT *zk, FLOAT *vrho, FLOAT *vsigma,
		  FLOAT *v2rho2, FLOAT *v2rhosigma, FLOAT *v2sigma2,
		  FLOAT *v3rho3, FLOAT *v3rho2sigma, FLOAT *v3rhosigma2, FLOAT *v3sigma3);
void XC(gga_exc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, 
		 FLOAT *zk);
void XC(gga_exc_vxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma,
		     FLOAT *zk, FLOAT *vrho, FLOAT *vsigma);
void XC(gga_vxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma,
		 FLOAT *vrho, FLOAT *vsigma);
void XC(gga_fxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma,
		 FLOAT *v2rho2, FLOAT *v2rhosigma, FLOAT *v2sigma2);
void XC(gga_kxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma,
		 FLOAT *v3rho3, FLOAT *v3rho2sigma, FLOAT *v3rhosigma2, FLOAT *v3sigma3);

void XC(gga_lb_modified)  (const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, 
			   FLOAT r, FLOAT *vrho);

void XC(gga_x_b88_set_params)     (XC(func_type) *p, FLOAT beta, FLOAT gamma);
void XC(gga_x_pbe_set_params)     (XC(func_type) *p, FLOAT kappa, FLOAT mu);
void XC(gga_c_pbe_set_params)     (XC(func_type) *p, FLOAT beta);
void XC(gga_x_pw91_set_params)    (XC(func_type) *p, FLOAT a, FLOAT b, FLOAT c, FLOAT d, FLOAT f, FLOAT alpha, FLOAT expo);
void XC(gga_x_pw91_set_params2)   (XC(func_type) *p, FLOAT bt, FLOAT alpha, FLOAT expo);
void XC(gga_x_rpbe_set_params)    (XC(func_type) *p, FLOAT kappa, FLOAT mu);
void XC(gga_x_optx_set_params)    (XC(func_type) *p, FLOAT a, FLOAT b, FLOAT gamma);
void XC(gga_c_lyp_set_params)     (XC(func_type) *p, FLOAT A, FLOAT B, FLOAT c, FLOAT d);
void XC(gga_lb_set_params)        (XC(func_type) *p, int modified, FLOAT threshold, FLOAT ip, FLOAT qtot);
void XC(gga_k_tflw_set_params)    (XC(func_type) *p, FLOAT gamma, FLOAT lambda, FLOAT N);
void XC(gga_x_2d_b88_set_params)  (XC(func_type) *p, FLOAT beta);
void XC(gga_x_wpbeh_set_params)   (XC(func_type) *p, FLOAT omega);
void XC(gga_x_hjs_set_params)     (XC(func_type) *p, FLOAT omega);
void XC(gga_x_ityh_set_params)    (XC(func_type) *p, int func_id, FLOAT omega);
void XC(gga_x_sfat_set_params)    (XC(func_type) *p, int func_id, FLOAT omega);
void XC(gga_x_ssb_sw_set_params)  (XC(func_type) *p, FLOAT A, FLOAT B, FLOAT C, FLOAT D, FLOAT E);
void XC(gga_x_kt_set_params)      (XC(func_type) *p, FLOAT gamma, FLOAT delta);

FLOAT XC(gga_ak13_get_asymptotic) (FLOAT homo);

FLOAT XC(hyb_exx_coef)(const XC(func_type) *p);
void  XC(hyb_cam_coef)(const XC(func_type) *p, FLOAT *omega, FLOAT *alpha, FLOAT *beta);

void XC(hyb_gga_xc_hse_set_params) (XC(func_type) *p, FLOAT alpha, FLOAT omega);
void XC(hyb_gga_xc_pbeh_set_params)(XC(func_type) *p, FLOAT alpha);

/* the meta-GGAs */
int  XC(mgga_init)(XC(func_type) *p, const XC(func_info_type) *info, int nspin);
void XC(mgga_end) (XC(func_type) *p);
void XC(mgga)        (const XC(func_type) *p, int np,
		      const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau,
		      FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau,
		      FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2lapl2, FLOAT *v2tau2,
		      FLOAT *v2rhosigma, FLOAT *v2rholapl, FLOAT *v2rhotau, 
		      FLOAT *v2sigmalapl, FLOAT *v2sigmatau, FLOAT *v2lapltau);
void XC(mgga_exc)    (const XC(func_type) *p, int np,  
		      const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, 
		      FLOAT *zk);
void XC(mgga_exc_vxc)(const XC(func_type) *p, int np, 
		      const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau,
		      FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau);
void XC(mgga_vxc)    (const XC(func_type) *p, int np,
		      const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau,
		      FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau);
void XC(mgga_fxc)    (const XC(func_type) *p, int np, 
		      const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau,
		      FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2lapl2, FLOAT *v2tau2,
		      FLOAT *v2rhosigma, FLOAT *v2rholapl, FLOAT *v2rhotau, 
		      FLOAT *v2sigmalapl, FLOAT *v2sigmatau, FLOAT *v2lapltau);

void XC(mgga_x_tb09_set_params)(XC(func_type) *p, FLOAT c);
void XC(mgga_x_tpss_set_params)(XC(func_type) *p, FLOAT b, FLOAT c, FLOAT e, FLOAT kappa, FLOAT mu);
void XC(mgga_c_bc95_set_params)(XC(func_type) *p, FLOAT css, FLOAT copp);
void XC(mgga_c_pkzb_set_params)(XC(func_type) *p, FLOAT beta, FLOAT d, FLOAT C0_0, FLOAT C0_1, FLOAT C0_2, FLOAT C0_3);

/* Functionals that are defined as mixtures of others */
void XC(mix_func)
  (const XC(func_type) *func, int np,
   const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau,
   FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau,
   FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2lapl2, FLOAT *v2tau2,
   FLOAT *v2rhosigma, FLOAT *v2rholapl, FLOAT *v2rhotau, 
   FLOAT *v2sigmalapl, FLOAT *v2sigmatau, FLOAT *v2lapltau);
  
#include "xc_unconfig.h"

#ifdef __cplusplus
}
#endif

#endif

APT Browse - Built by Thomas Orozco.