| /dports/science/libxc/libxc-5.0.0/src/ |
| H A D | xc-threshold.c | 42 double v2sigmalapl[6]; /* v2sigmaaalapla, v2sigmaaalaplb, member
91 xc_values->v2sigmalapl[i] = 0; in init_values()
264 printf(" % 14.2e", values->v2sigmalapl[0]); in print_values()
266 values->v2sigmalapl[1], values->v2sigmalapl[2], in print_values()
267 … values->v2sigmalapl[3], values->v2sigmalapl[4], values->v2sigmalapl[5]); in print_values()
377 pv2sigmalapl = values.v2sigmalapl; in main()
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| H A D | mgga.c | 74 assert(v2sigmalapl != NULL); in xc_mgga()
88 libxc_memset(v2sigmalapl, 0, dim->v2sigmalapl*np*sizeof(double)); in xc_mgga()
267 double *v2sigma2, double *v2sigmalapl, double *v2sigmatau, double *v2lapl2, in xc_mgga_exc_vxc_fxc() argument
271 v2sigmalapl, v2sigmatau, v2lapl2, v2lapltau, v2tau2, in xc_mgga_exc_vxc_fxc()
285 double *v2sigma2, double *v2sigmalapl, double *v2sigmatau, double *v2lapl2, in xc_mgga_vxc_fxc() argument
289 v2sigmalapl, v2sigmatau, v2lapl2, v2lapltau, v2tau2, in xc_mgga_vxc_fxc()
303 … double *v2sigma2, double *v2sigmalapl, double *v2sigmatau, double *v2lapl2, in xc_mgga_exc_vxc_fxc_kxc() argument
313 v2sigmalapl, v2sigmatau, v2lapl2, v2lapltau, v2tau2, in xc_mgga_exc_vxc_fxc_kxc()
339 v2sigmalapl, v2sigmatau, v2lapl2, v2lapltau, v2tau2, in xc_mgga_vxc_fxc_kxc()
372 double *v2sigma2, double *v2sigmalapl, double *v2sigmatau, double *v2lapl2, in xc_mgga_fxc() argument
[all …]
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| H A D | libxc_master.F90 | 610 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
663 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
675 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
704 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
716 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
737 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
1331 v2sigma2(*), v2sigmalapl(*), v2sigmatau(*), v2lapl2(*), v2lapltau(*), v2tau2(*) local
1391 v2sigma2(*), v2sigmalapl(*), v2sigmatau(*), v2lapl2(*), v2lapltau(*), v2tau2(*) local
1410 v2sigma2(*), v2sigmalapl(*), v2sigmatau(*), v2lapl2(*), v2lapltau(*), v2tau2(*) local
1480 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & argument
[all …]
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| H A D | xc.h | 97 P_ v2sigmalapl, P_ v2sigmatau, P_ v2lapl2, P_ v2lapltau, P_ v2tau2, \
283 double *v2sigma2, double *v2sigmalapl, double *v2sigmatau, double *v2lapl2,
293 double *v2sigma2, double *v2sigmalapl, double *v2sigmatau, double *v2lapl2,
302 double *v2sigma2, double *v2sigmalapl, double *v2sigmatau, double *v2lapl2,
314 … double *v2sigma2, double *v2sigmalapl, double *v2sigmatau, double *v2lapl2,
331 … double *v2sigma2, double *v2sigmalapl, double *v2sigmatau, double *v2lapl2,
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| H A D | util.c | 271 dim->v2sigmalapl = dim->v2sigmatau = 1; in internal_counters_set_mgga()
291 dim->v2sigmalapl = 3*2; in internal_counters_set_mgga()
539 *v2sigmalapl += pos*dim->v2sigmalapl + offset; in internal_counters_mgga_random()
633 *v2sigmalapl += dim->v2sigmalapl + offset; in internal_counters_mgga_next()
727 *v2sigmalapl -= dim->v2sigmalapl + offset; in internal_counters_mgga_prev()
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| H A D | mix_func.c | 201 v2sigmalapl_ = (double *) libxc_malloc(sizeof(double)*np*dim->v2sigmalapl); in xc_mix_func()
348 sum_var(v2sigmalapl); in xc_mix_func()
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| /dports/science/libxc/libxc-5.0.0/testsuite/ |
| H A D | xc-regression.c | 50 double *v2sigmalapl; member
72 data->v2sigmalapl = NULL; in allocate_memory()
101 data->v2sigmalapl = (double*) libxc_calloc(data->n, sizeof(double)); in allocate_memory()
137 data->v2sigmalapl = (double*) libxc_calloc(6*data->n, sizeof(double)); in allocate_memory()
177 FREE_NULL(val->v2sigmalapl); in free_memory()
188 FREE_NULL(val->v2sigmalapl); in drop_laplacian()
404 …v2rho2, d.v2rhosigma, d.v2rholapl, d.v2rhotau, d.v2sigma2, d.v2sigmalapl, d.v2sigmatau, d.v2lapl2,… in main()
546 plapl3(out, d.v2sigmalapl, 3*i); in main()
547 plapl3(out, d.v2sigmalapl, 3*i + 3); in main()
562 plapl1(out, d.v2sigmalapl, i); in main()
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| H A D | xc-get_data.c | 43 double v2sigmalapl[6]; /* v2sigmaaalapla, v2sigmaaalaplb, member
100 xc_values->v2sigmalapl[i] = 0; in init_values()
222 pv2sigmalapl = xc.v2sigmalapl; in main()
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/ |
| H A D | xc_libxc.F | 1419 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau)
1428 sc*2.0_dp*v2sigmalapl(1)*norm_drho(ii)
1468 sc*2.0_dp*v2sigmalapl(1)*norm_drho(ii)
2149 … sc*(2.0_dp*v2sigmalapl(1, 1) - v2sigmalapl(3, 1))*my_norm_drhoa
2151 … sc*(2.0_dp*v2sigmalapl(2, 1) - v2sigmalapl(4, 1))*my_norm_drhoa
2153 … sc*(2.0_dp*v2sigmalapl(5, 1) - v2sigmalapl(3, 1))*my_norm_drhob
2155 … sc*(2.0_dp*v2sigmalapl(6, 1) - v2sigmalapl(4, 1))*my_norm_drhob
2269 … sc*(2.0_dp*v2sigmalapl(1, 1) - v2sigmalapl(3, 1))*my_norm_drhoa
2271 … sc*(2.0_dp*v2sigmalapl(2, 1) - v2sigmalapl(4, 1))*my_norm_drhoa
2273 … sc*(2.0_dp*v2sigmalapl(5, 1) - v2sigmalapl(3, 1))*my_norm_drhob
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/xc/ |
| H A D | xc_libxc.F | 1419 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau)
1428 sc*2.0_dp*v2sigmalapl(1)*norm_drho(ii)
1468 sc*2.0_dp*v2sigmalapl(1)*norm_drho(ii)
2148 … sc*(2.0_dp*v2sigmalapl(1, 1) - v2sigmalapl(3, 1))*my_norm_drhoa
2150 … sc*(2.0_dp*v2sigmalapl(2, 1) - v2sigmalapl(4, 1))*my_norm_drhoa
2152 … sc*(2.0_dp*v2sigmalapl(5, 1) - v2sigmalapl(3, 1))*my_norm_drhob
2154 … sc*(2.0_dp*v2sigmalapl(6, 1) - v2sigmalapl(4, 1))*my_norm_drhob
2268 … sc*(2.0_dp*v2sigmalapl(1, 1) - v2sigmalapl(3, 1))*my_norm_drhoa
2270 … sc*(2.0_dp*v2sigmalapl(2, 1) - v2sigmalapl(4, 1))*my_norm_drhoa
2272 … sc*(2.0_dp*v2sigmalapl(5, 1) - v2sigmalapl(3, 1))*my_norm_drhob
[all …]
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/dft/ |
| H A D | libxc_itrf.c | 95 double *v2sigmalapl = NULL; in _eval_xc() local
262 v2sigmalapl = v2lapltau + np * 4; in _eval_xc()
263 v2sigmatau = v2sigmalapl + np * 6; // np*6 in _eval_xc()
269 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau); in _eval_xc()
274 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau); in _eval_xc()
304 v2sigmalapl = v2lapltau + np; in _eval_xc()
305 v2sigmatau = v2sigmalapl + np; in _eval_xc()
311 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau); in _eval_xc()
316 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau); in _eval_xc()
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| /dports/science/elk/elk-7.2.42/src/ |
| H A D | libxcf90.f90 | 1205 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
1258 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
1270 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
1299 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
1311 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
1332 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
1959 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & argument
1994 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
2031 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & argument
2127 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & argument
[all …]
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| /dports/science/atompaw/atompaw-4.1.1.0/src/ |
| H A D | libxc_tools.c | 214 double *v2sigma2, double *v2sigmalapl, double *v2sigmatau, double *v2lapl2, in xc_get_mgga() argument
220 v2sigmalapl, v2sigmatau, v2lapl2, v2lapltau, v2tau2, in xc_get_mgga()
230 v2sigmalapl, v2sigmatau, v2lapltau);}
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| /dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_exc/ |
| H A D | mgga_xc_lp90.c | 111 v2sigmalapl[0] = 0.0e0; in func_unpol()
426 v2sigmalapl[0] = 0.0e0; in func_ferr()
965 v2sigmalapl[0] = 0.0e0; in func_pol()
968 v2sigmalapl[1] = 0.0e0; in func_pol()
971 v2sigmalapl[2] = 0.0e0; in func_pol()
974 v2sigmalapl[3] = 0.0e0; in func_pol()
977 v2sigmalapl[4] = 0.0e0; in func_pol()
980 v2sigmalapl[5] = 0.0e0; in func_pol()
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| H A D | mgga_xc_zlp.c | 140 v2sigmalapl[0] = 0.0e0; in func_unpol()
486 v2sigmalapl[0] = 0.0e0; in func_ferr()
1057 v2sigmalapl[0] = 0.0e0; in func_pol()
1060 v2sigmalapl[1] = 0.0e0; in func_pol()
1063 v2sigmalapl[2] = 0.0e0; in func_pol()
1066 v2sigmalapl[3] = 0.0e0; in func_pol()
1069 v2sigmalapl[4] = 0.0e0; in func_pol()
1072 v2sigmalapl[5] = 0.0e0; in func_pol()
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| H A D | mgga_x_gdme.c | 135 v2sigmalapl[0] = 0.0e0; in func_unpol()
464 v2sigmalapl[0] = 0.0e0; in func_ferr()
1156 v2sigmalapl[0] = 0.0e0; in func_pol()
1159 v2sigmalapl[1] = 0.0e0; in func_pol()
1162 v2sigmalapl[2] = 0.0e0; in func_pol()
1165 v2sigmalapl[3] = 0.0e0; in func_pol()
1168 v2sigmalapl[4] = 0.0e0; in func_pol()
1171 v2sigmalapl[5] = 0.0e0; in func_pol()
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| H A D | mgga_x_lta.c | 127 v2sigmalapl[0] = 0.0e0; in func_unpol()
459 v2sigmalapl[0] = 0.0e0; in func_ferr()
1130 v2sigmalapl[0] = 0.0e0; in func_pol()
1133 v2sigmalapl[1] = 0.0e0; in func_pol()
1136 v2sigmalapl[2] = 0.0e0; in func_pol()
1139 v2sigmalapl[3] = 0.0e0; in func_pol()
1142 v2sigmalapl[4] = 0.0e0; in func_pol()
1145 v2sigmalapl[5] = 0.0e0; in func_pol()
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| H A D | mgga_x_rlda.c | 164 v2sigmalapl[0] = 0.0e0; in func_unpol()
592 v2sigmalapl[0] = 0.0e0; in func_ferr()
1368 v2sigmalapl[0] = 0.0e0; in func_pol()
1371 v2sigmalapl[1] = 0.0e0; in func_pol()
1374 v2sigmalapl[2] = 0.0e0; in func_pol()
1377 v2sigmalapl[3] = 0.0e0; in func_pol()
1380 v2sigmalapl[4] = 0.0e0; in func_pol()
1383 v2sigmalapl[5] = 0.0e0; in func_pol()
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| H A D | mgga_c_cs.c | 139 v2sigmalapl[0] = 0.0e0; in func_unpol()
424 v2sigmalapl[0] = 0.0e0; in func_ferr()
1192 v2sigmalapl[0] = 0.0e0; in func_pol()
1195 v2sigmalapl[1] = 0.0e0; in func_pol()
1198 v2sigmalapl[2] = 0.0e0; in func_pol()
1201 v2sigmalapl[3] = 0.0e0; in func_pol()
1204 v2sigmalapl[4] = 0.0e0; in func_pol()
1207 v2sigmalapl[5] = 0.0e0; in func_pol()
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| H A D | mgga_x_2d_js17.c | 166 v2sigmalapl[0] = 0.0e0; in func_unpol()
585 v2sigmalapl[0] = 0.0e0; in func_ferr()
1382 v2sigmalapl[0] = 0.0e0; in func_pol()
1385 v2sigmalapl[1] = 0.0e0; in func_pol()
1388 v2sigmalapl[2] = 0.0e0; in func_pol()
1391 v2sigmalapl[3] = 0.0e0; in func_pol()
1394 v2sigmalapl[4] = 0.0e0; in func_pol()
1397 v2sigmalapl[5] = 0.0e0; in func_pol()
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| H A D | mgga_x_gvt4.c | 235 v2sigmalapl[0] = 0.0e0; in func_unpol()
834 v2sigmalapl[0] = 0.0e0; in func_ferr()
1846 v2sigmalapl[0] = 0.0e0; in func_pol()
1849 v2sigmalapl[1] = 0.0e0; in func_pol()
1852 v2sigmalapl[2] = 0.0e0; in func_pol()
1855 v2sigmalapl[3] = 0.0e0; in func_pol()
1858 v2sigmalapl[4] = 0.0e0; in func_pol()
1861 v2sigmalapl[5] = 0.0e0; in func_pol()
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| H A D | mgga_x_pkzb.c | 214 v2sigmalapl[0] = 0.0e0; in func_unpol()
702 v2sigmalapl[0] = 0.0e0; in func_ferr()
1650 v2sigmalapl[0] = 0.0e0; in func_pol()
1653 v2sigmalapl[1] = 0.0e0; in func_pol()
1656 v2sigmalapl[2] = 0.0e0; in func_pol()
1659 v2sigmalapl[3] = 0.0e0; in func_pol()
1662 v2sigmalapl[4] = 0.0e0; in func_pol()
1665 v2sigmalapl[5] = 0.0e0; in func_pol()
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| H A D | hyb_mgga_x_dldf.c | 229 v2sigmalapl[0] = 0.0e0; in func_unpol()
738 v2sigmalapl[0] = 0.0e0; in func_ferr()
1768 v2sigmalapl[0] = 0.0e0; in func_pol()
1771 v2sigmalapl[1] = 0.0e0; in func_pol()
1774 v2sigmalapl[2] = 0.0e0; in func_pol()
1777 v2sigmalapl[3] = 0.0e0; in func_pol()
1780 v2sigmalapl[4] = 0.0e0; in func_pol()
1783 v2sigmalapl[5] = 0.0e0; in func_pol()
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| H A D | mgga_xc_cc06.c | 208 v2sigmalapl[0] = 0.0e0; in func_unpol()
673 v2sigmalapl[0] = 0.0e0; in func_ferr()
1680 v2sigmalapl[0] = 0.0e0; in func_pol()
1683 v2sigmalapl[1] = 0.0e0; in func_pol()
1686 v2sigmalapl[2] = 0.0e0; in func_pol()
1689 v2sigmalapl[3] = 0.0e0; in func_pol()
1692 v2sigmalapl[4] = 0.0e0; in func_pol()
1695 v2sigmalapl[5] = 0.0e0; in func_pol()
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| H A D | mgga_x_tau_hcth.c | 311 v2sigmalapl[0] = 0.0e0; in func_unpol()
936 v2sigmalapl[0] = 0.0e0; in func_ferr()
2057 v2sigmalapl[0] = 0.0e0; in func_pol()
2060 v2sigmalapl[1] = 0.0e0; in func_pol()
2063 v2sigmalapl[2] = 0.0e0; in func_pol()
2066 v2sigmalapl[3] = 0.0e0; in func_pol()
2069 v2sigmalapl[4] = 0.0e0; in func_pol()
2072 v2sigmalapl[5] = 0.0e0; in func_pol()
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