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Searched refs:v3sigma3 (Results 1 – 25 of 189) sorted by relevance

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/dports/science/libxc/libxc-5.0.0/src/
H A Dgga.c104 assert(v3rho2sigma!=NULL && v3rhosigma2!=NULL && v3sigma3!=NULL); in xc_gga()
109 libxc_memset(v3sigma3, 0, dim->v3sigma3 *np*sizeof(double)); in xc_gga()
130 v3sigma3, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, in xc_gga()
183 … double *v3rho3, double *v3rho2sigma, double *v3rhosigma2, double *v3sigma3) { in xc_gga_exc_vxc_fxc_kxc() argument
184 … sigma, zk, vrho, vsigma, v2rho2, v2rhosigma, v2sigma2, v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3, in xc_gga_exc_vxc_fxc_kxc()
190 … double *v3rho3, double *v3rho2sigma, double *v3rhosigma2, double *v3sigma3) { in xc_gga_vxc_fxc_kxc() argument
191 …igma, NULL, vrho, vsigma, v2rho2, v2rhosigma, v2sigma2, v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3, in xc_gga_vxc_fxc_kxc()
208 double *v3rho3, double *v3rho2sigma, double *v3rhosigma2, double *v3sigma3) in xc_gga_kxc() argument
210 …(p, np, rho, sigma, NULL, NULL, NULL, NULL, NULL, NULL, v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3, in xc_gga_kxc()
H A Dlibxc_master.F90470 v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3, &
511 v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3) bind(c)
541 v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3) bind(c)
1142 v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3, & argument
1155 v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3, &
1196 v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3) argument
1206 v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3)
1235 v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3) argument
1245 v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3)
1265 call xc_gga_kxc(p%ptr, np, rho, sigma, v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3)
[all …]
H A Dxc.h85 P_ v3rho3, P_ v3rho2sigma, P_ v3rhosigma2, P_ v3sigma3, \
100 P_ v3rhotau2, P_ v3sigma3, P_ v3sigma2lapl, P_ v3sigma2tau, \
309 … double *v3rho3, double *v3rho2sigma, double *v3rhosigma2, double *v3sigma3);
318 … double *v3rholapl2, double *v3rholapltau, double *v3rhotau2, double *v3sigma3,
326 … double *v3rho3, double *v3rho2sigma, double *v3rhosigma2, double *v3sigma3);
335 … double *v3rholapl2, double *v3rholapltau, double *v3rhotau2, double *v3sigma3,
342 double *v3rho3, double *v3rho2sigma, double *v3rhosigma2, double *v3sigma3);
347 double *v3rholapl2, double *v3rholapltau, double *v3rhotau2, double *v3sigma3,
H A Dmgga.c100 assert(v3sigma3 != NULL); in xc_mgga()
123 libxc_memset(v3sigma3, 0, dim->v3sigma3 *np*sizeof(double)); in xc_mgga()
307 … double *v3rholapl2, double *v3rholapltau, double *v3rhotau2, double *v3sigma3, in xc_mgga_exc_vxc_fxc_kxc() argument
315 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, in xc_mgga_exc_vxc_fxc_kxc()
333 … double *v3rholapl2, double *v3rholapltau, double *v3rhotau2, double *v3sigma3, in xc_mgga_vxc_fxc_kxc() argument
341 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, in xc_mgga_vxc_fxc_kxc()
392 double *v3sigma3, double *v3sigma2lapl, double *v3sigma2tau, in xc_mgga_kxc() argument
399 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, in xc_mgga_kxc()
H A Dutil.c239 dim->v3rho2sigma = dim->v3rhosigma2 = dim->v3sigma3 = 1; in internal_counters_set_gga()
252 dim->v3sigma3 = 10; in internal_counters_set_gga()
432 *v3sigma3 += pos*dim->v3sigma3 + offset; in internal_counters_gga_random()
467 *v3sigma3 += dim->v3sigma3 + offset; in internal_counters_gga_next()
501 *v3sigma3 -= dim->v3sigma3 + offset; in internal_counters_gga_prev()
/dports/science/elk/elk-7.2.42/src/
H A Dlibxcf90.f901065 v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3, &
1106 v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3) bind(c)
1136 v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3) bind(c)
1208 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, &
1789 v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3, & argument
1802 v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3, &
1843 v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3) argument
1853 v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3)
1882 v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3) argument
1892 v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3)
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/dports/science/libxc/libxc-5.0.0/src/maple2c/gga_exc/
H A Dgga_x_lb.c200 v3sigma3[0] = -rho[0] * t476; in func_unpol()
884 v3sigma3[0] = -t9 * t857; in func_pol()
893 v3sigma3[1] = -t9 * t888; in func_pol()
896 v3sigma3[2] = v3sigma3[0]; in func_pol()
904 v3sigma3[3] = -t9 * t919; in func_pol()
908 v3sigma3[4] = -t9 * t924; in func_pol()
911 v3sigma3[5] = v3sigma3[2]; in func_pol()
915 v3sigma3[6] = -t9 * t948; in func_pol()
919 v3sigma3[7] = -t9 * t954; in func_pol()
922 v3sigma3[8] = v3sigma3[4]; in func_pol()
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H A Dgga_k_tflw.c108 v3sigma3[0] = 0.0e0; in func_unpol()
237 v3sigma3[0] = 0.0e0; in func_ferr()
939 v3sigma3[0] = 0.0e0; in func_pol()
942 v3sigma3[1] = 0.0e0; in func_pol()
945 v3sigma3[2] = 0.0e0; in func_pol()
948 v3sigma3[3] = 0.0e0; in func_pol()
951 v3sigma3[4] = 0.0e0; in func_pol()
954 v3sigma3[5] = 0.0e0; in func_pol()
957 v3sigma3[6] = 0.0e0; in func_pol()
960 v3sigma3[7] = 0.0e0; in func_pol()
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H A Dgga_x_herman.c105 v3sigma3[0] = 0.0e0; in func_unpol()
231 v3sigma3[0] = 0.0e0; in func_ferr()
933 v3sigma3[0] = 0.0e0; in func_pol()
936 v3sigma3[1] = 0.0e0; in func_pol()
939 v3sigma3[2] = 0.0e0; in func_pol()
942 v3sigma3[3] = 0.0e0; in func_pol()
945 v3sigma3[4] = 0.0e0; in func_pol()
948 v3sigma3[5] = 0.0e0; in func_pol()
951 v3sigma3[6] = 0.0e0; in func_pol()
954 v3sigma3[7] = 0.0e0; in func_pol()
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H A Dgga_k_ol1.c129 v3sigma3[0] = 0.12693750000000000000e-2 * t77 * t118; in func_unpol()
991 v3sigma3[0] = 0.12693750000000000000e-2 * t138 * t803; in func_pol()
994 v3sigma3[1] = 0.0e0; in func_pol()
997 v3sigma3[2] = 0.0e0; in func_pol()
1000 v3sigma3[3] = 0.0e0; in func_pol()
1003 v3sigma3[4] = 0.0e0; in func_pol()
1006 v3sigma3[5] = 0.0e0; in func_pol()
1009 v3sigma3[6] = 0.0e0; in func_pol()
1012 v3sigma3[7] = 0.0e0; in func_pol()
1015 v3sigma3[8] = 0.0e0; in func_pol()
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H A Dgga_c_op_xalpha.c148 v3sigma3[0] = 0.0e0; in func_unpol()
239 v3sigma3[0] = 0.0e0; in func_ferr()
861 v3sigma3[0] = 0.0e0; in func_pol()
864 v3sigma3[1] = 0.0e0; in func_pol()
867 v3sigma3[2] = 0.0e0; in func_pol()
870 v3sigma3[3] = 0.0e0; in func_pol()
873 v3sigma3[4] = 0.0e0; in func_pol()
876 v3sigma3[5] = 0.0e0; in func_pol()
879 v3sigma3[6] = 0.0e0; in func_pol()
882 v3sigma3[7] = 0.0e0; in func_pol()
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H A Dgga_c_w94.c173 v3sigma3[0] = 0.6e1 * t117 * t191 - 0.6e1 * t62 * t194 + t34 * t210; in func_unpol()
390 v3sigma3[0] = -0.6e1 * t42 * t100 * t126 + 0.6e1 * t42 * t135 * t218 + t42 * t44 * t238; in func_ferr()
1132 v3sigma3[0] = -0.6e1 * t60 * t205 * t252 + 0.6e1 * t60 * t367 * t805 + t60 * t62 * t825; in func_pol()
1139 v3sigma3[2] = v3sigma3[0]; in func_pol()
1143 …v3sigma3[3] = -0.4e1 * t60 * t224 * t260 + t60 * t62 * t855 + 0.6e1 * t60 * t765 * t93 - 0.2e1 * t… in func_pol()
1146 v3sigma3[4] = v3sigma3[1]; in func_pol()
1149 v3sigma3[5] = v3sigma3[2]; in func_pol()
1154 v3sigma3[6] = -0.6e1 * t60 * t224 * t269 + 0.6e1 * t60 * t367 * t858 + t60 * t62 * t868; in func_pol()
1157 v3sigma3[7] = v3sigma3[3]; in func_pol()
1160 v3sigma3[8] = v3sigma3[4]; in func_pol()
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H A Dgga_c_wi.c342 …v3sigma3[0] = t482 * t43 - 0.21e2 / 0.4e1 * t485 * t97 + 0.147e3 / 0.8e1 * t489 * t222 - 0.105e3 /… in func_unpol()
1344 …v3sigma3[0] = t607 * t46 - 0.21e2 / 0.4e1 * t611 + 0.147e3 / 0.8e1 * t615 - 0.105e3 / 0.16e2 * t61… in func_pol()
1362 …v3sigma3[1] = t654 * t46 - 0.7e1 / 0.2e1 * t658 + 0.49e2 / 0.8e1 * t662 - 0.35e2 / 0.16e2 * t666 +… in func_pol()
1365 v3sigma3[2] = v3sigma3[0]; in func_pol()
1373 …v3sigma3[3] = t682 * t46 - 0.7e1 / 0.4e1 * t686 - 0.7e1 * t658 + 0.49e2 / 0.2e1 * t662 - 0.35e2 / … in func_pol()
1376 v3sigma3[4] = v3sigma3[1]; in func_pol()
1379 v3sigma3[5] = v3sigma3[2]; in func_pol()
1384 …v3sigma3[6] = t700 * t46 - 0.21e2 / 0.2e1 * t686 + 0.147e3 / 0.2e1 * t662 - 0.105e3 / 0.4e1 * t666… in func_pol()
1387 v3sigma3[7] = v3sigma3[3]; in func_pol()
1390 v3sigma3[8] = v3sigma3[4]; in func_pol()
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H A Dgga_x_kt.c143 v3sigma3[0] = 0.0e0; in func_unpol()
304 v3sigma3[0] = 0.0e0; in func_ferr()
1086 v3sigma3[0] = 0.0e0; in func_pol()
1089 v3sigma3[1] = 0.0e0; in func_pol()
1092 v3sigma3[2] = 0.0e0; in func_pol()
1095 v3sigma3[3] = 0.0e0; in func_pol()
1098 v3sigma3[4] = 0.0e0; in func_pol()
1101 v3sigma3[5] = 0.0e0; in func_pol()
1104 v3sigma3[6] = 0.0e0; in func_pol()
1107 v3sigma3[7] = 0.0e0; in func_pol()
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H A Dgga_c_chachiyo.c273 …v3sigma3[0] = t379 * t380 * t385 / 0.12288e5 - t379 * t174 * t389 / 0.4096e4 + t379 * t393 / 0.614… in func_unpol()
1422 v3sigma3[0] = t936 / 0.12288e5 - t940 / 0.4096e4 + t944 / 0.6144e4; in func_pol()
1425 v3sigma3[1] = t936 / 0.6144e4 - t940 / 0.2048e4 + t944 / 0.3072e4; in func_pol()
1428 v3sigma3[2] = v3sigma3[0]; in func_pol()
1431 v3sigma3[3] = t936 / 0.3072e4 - t940 / 0.1024e4 + t944 / 0.1536e4; in func_pol()
1434 v3sigma3[4] = v3sigma3[1]; in func_pol()
1437 v3sigma3[5] = v3sigma3[2]; in func_pol()
1440 v3sigma3[6] = t936 / 0.1536e4 - t940 / 0.512e3 + t944 / 0.768e3; in func_pol()
1443 v3sigma3[7] = v3sigma3[3]; in func_pol()
1446 v3sigma3[8] = v3sigma3[4]; in func_pol()
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H A Dgga_x_2d_b86_mgc.c157 v3sigma3[0] = -0.4e1 / 0.3e1 * t24 * t185; in func_unpol()
337 v3sigma3[0] = -0.8e1 / 0.3e1 * t22 * t170; in func_ferr()
1112 v3sigma3[0] = -0.8e1 / 0.3e1 * t120 * t896; in func_pol()
1115 v3sigma3[1] = 0.0e0; in func_pol()
1118 v3sigma3[2] = 0.0e0; in func_pol()
1121 v3sigma3[3] = 0.0e0; in func_pol()
1124 v3sigma3[4] = 0.0e0; in func_pol()
1127 v3sigma3[5] = 0.0e0; in func_pol()
1130 v3sigma3[6] = 0.0e0; in func_pol()
1133 v3sigma3[7] = 0.0e0; in func_pol()
[all …]
H A Dgga_x_2d_pbe.c131 v3sigma3[0] = -0.26858829788480787387e-5 * t72 * t81; in func_unpol()
285 v3sigma3[0] = -0.67147074471201968459e-6 * t64 * t73; in func_ferr()
1132 v3sigma3[0] = -0.67147074471201968459e-6 * t96 * t831; in func_pol()
1135 v3sigma3[1] = 0.0e0; in func_pol()
1138 v3sigma3[2] = 0.0e0; in func_pol()
1141 v3sigma3[3] = 0.0e0; in func_pol()
1144 v3sigma3[4] = 0.0e0; in func_pol()
1147 v3sigma3[5] = 0.0e0; in func_pol()
1150 v3sigma3[6] = 0.0e0; in func_pol()
1153 v3sigma3[7] = 0.0e0; in func_pol()
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H A Dgga_x_pbea.c309 v3sigma3[0] = -0.38731747373282245331e-6 / t10 / t53 * t1 * t130; in func_ferr()
1214 v3sigma3[0] = -0.38731747373282245331e-6 * t117 * t1010; in func_pol()
1217 v3sigma3[1] = 0.0e0; in func_pol()
1220 v3sigma3[2] = 0.0e0; in func_pol()
1223 v3sigma3[3] = 0.0e0; in func_pol()
1226 v3sigma3[4] = 0.0e0; in func_pol()
1229 v3sigma3[5] = 0.0e0; in func_pol()
1232 v3sigma3[6] = 0.0e0; in func_pol()
1235 v3sigma3[7] = 0.0e0; in func_pol()
1238 v3sigma3[8] = 0.0e0; in func_pol()
[all …]
H A Dgga_x_g96.c138 …v3sigma3[0] = 0.3e1 / 0.8768e4 * t107 * t110 + 0.9e1 / 0.4384e4 * t51 * t114 * t62 - 0.9e1 / 0.219… in func_unpol()
295 …v3sigma3[0] = 0.3e1 / 0.8768e4 * t96 * t98 + 0.9e1 / 0.4384e4 * t47 * t102 * t14 - 0.9e1 / 0.2192e… in func_ferr()
1208 …v3sigma3[0] = 0.3e1 / 0.8768e4 * t111 * t942 + 0.9e1 / 0.4384e4 * t111 * t948 - 0.9e1 / 0.2192e4 *… in func_pol()
1211 v3sigma3[1] = 0.0e0; in func_pol()
1214 v3sigma3[2] = 0.0e0; in func_pol()
1217 v3sigma3[3] = 0.0e0; in func_pol()
1220 v3sigma3[4] = 0.0e0; in func_pol()
1223 v3sigma3[5] = 0.0e0; in func_pol()
1226 v3sigma3[6] = 0.0e0; in func_pol()
1229 v3sigma3[7] = 0.0e0; in func_pol()
[all …]
H A Dgga_k_ol2.c200 v3sigma3[0] = 0.3e1 / 0.20e2 * t36 * t251; in func_unpol()
414 v3sigma3[0] = 0.3e1 / 0.10e2 * t31 * t229; in func_ferr()
1209 v3sigma3[0] = 0.3e1 / 0.10e2 * t150 * t1002; in func_pol()
1212 v3sigma3[1] = 0.0e0; in func_pol()
1215 v3sigma3[2] = 0.0e0; in func_pol()
1218 v3sigma3[3] = 0.0e0; in func_pol()
1221 v3sigma3[4] = 0.0e0; in func_pol()
1224 v3sigma3[5] = 0.0e0; in func_pol()
1227 v3sigma3[6] = 0.0e0; in func_pol()
1230 v3sigma3[7] = 0.0e0; in func_pol()
[all …]
H A Dgga_k_pearson.c199 v3sigma3[0] = 0.3e1 / 0.20e2 * t39 * t277; in func_unpol()
416 v3sigma3[0] = 0.3e1 / 0.10e2 * t35 * t261; in func_ferr()
1223 v3sigma3[0] = 0.3e1 / 0.10e2 * t159 * t1056; in func_pol()
1226 v3sigma3[1] = 0.0e0; in func_pol()
1229 v3sigma3[2] = 0.0e0; in func_pol()
1232 v3sigma3[3] = 0.0e0; in func_pol()
1235 v3sigma3[4] = 0.0e0; in func_pol()
1238 v3sigma3[5] = 0.0e0; in func_pol()
1241 v3sigma3[6] = 0.0e0; in func_pol()
1244 v3sigma3[7] = 0.0e0; in func_pol()
[all …]
H A Dgga_k_exp4.c195 v3sigma3[0] = 0.3e1 / 0.20e2 * t42 * t275; in func_unpol()
392 v3sigma3[0] = 0.3e1 / 0.10e2 * t37 * t263; in func_ferr()
1161 v3sigma3[0] = 0.3e1 / 0.10e2 * t154 * t1062; in func_pol()
1164 v3sigma3[1] = 0.0e0; in func_pol()
1167 v3sigma3[2] = 0.0e0; in func_pol()
1170 v3sigma3[3] = 0.0e0; in func_pol()
1173 v3sigma3[4] = 0.0e0; in func_pol()
1176 v3sigma3[5] = 0.0e0; in func_pol()
1179 v3sigma3[6] = 0.0e0; in func_pol()
1182 v3sigma3[7] = 0.0e0; in func_pol()
[all …]
H A Dgga_x_ol2.c199 v3sigma3[0] = -0.3e1 / 0.16e2 * t38 * t260; in func_unpol()
418 v3sigma3[0] = -0.3e1 / 0.8e1 * t32 * t238; in func_ferr()
1274 v3sigma3[0] = -0.3e1 / 0.8e1 * t152 * t1081; in func_pol()
1277 v3sigma3[1] = 0.0e0; in func_pol()
1280 v3sigma3[2] = 0.0e0; in func_pol()
1283 v3sigma3[3] = 0.0e0; in func_pol()
1286 v3sigma3[4] = 0.0e0; in func_pol()
1289 v3sigma3[5] = 0.0e0; in func_pol()
1292 v3sigma3[6] = 0.0e0; in func_pol()
1295 v3sigma3[7] = 0.0e0; in func_pol()
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/dft/
H A Dlibxc_itrf.c100 double *v3sigma3 = NULL; in _eval_xc() local
164 v3sigma3 = v3rhosigma2 + np * 12; // np*10 in _eval_xc()
172 kxc, v3rho2sigma, v3rhosigma2, v3sigma3); in _eval_xc()
176 kxc, v3rho2sigma, v3rhosigma2, v3sigma3); in _eval_xc()
199 v3sigma3 = v3rhosigma2 + np; in _eval_xc()
207 kxc, v3rho2sigma, v3rhosigma2, v3sigma3); in _eval_xc()
211 kxc, v3rho2sigma, v3rhosigma2, v3sigma3); in _eval_xc()
/dports/science/atompaw/atompaw-4.1.1.0/src/
H A Dlibxc_tools.c197 double *v3rho3, double *v3rho2sigma, double *v3rhosigma2, double *v3sigma3) in xc_get_gga() argument
201 v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3, in xc_get_gga()
206 v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3);}

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