/dports/science/libxc/libxc-5.0.0/src/ |
H A D | mgga.c | 113 assert(v3lapl3 != NULL); in xc_mgga() 136 libxc_memset(v3lapl3, 0, dim->v3lapl3 *np*sizeof(double)); in xc_mgga() 309 … double *v3sigmatau2, double *v3lapl3, double *v3lapl2tau, double *v3lapltau2, in xc_mgga_exc_vxc_fxc_kxc() argument 316 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, in xc_mgga_exc_vxc_fxc_kxc() 335 … double *v3sigmatau2, double *v3lapl3, double *v3lapl2tau, double *v3lapltau2, in xc_mgga_vxc_fxc_kxc() argument 342 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, in xc_mgga_vxc_fxc_kxc() 394 double *v3lapl3, double *v3lapl2tau, double *v3lapltau2, double *v3tau3) in xc_mgga_kxc() argument 400 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, in xc_mgga_kxc()
|
H A D | util.c | 273 dim->v3lapl3 = dim->v3tau3 = dim->v3rho2lapl = dim->v3rho2tau = dim->v3rholapl2 = 1; in internal_counters_set_mgga() 310 dim->v3lapl3 = 4; in internal_counters_set_mgga() 558 *v3lapl3 += pos*dim->v3lapl3 + offset; in internal_counters_mgga_random() 652 *v3lapl3 += dim->v3lapl3 + offset; in internal_counters_mgga_next() 746 *v3lapl3 -= dim->v3lapl3 + offset; in internal_counters_mgga_prev()
|
H A D | libxc_master.F90 | 614 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & 679 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & 720 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & 750 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & 1316 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & argument 1351 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & 1403 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & argument 1422 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & 1456 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & argument 1475 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & [all …]
|
H A D | xc.h | 101 P_ v3sigmalapl2, P_ v3sigmalapltau, P_ v3sigmatau2, P_ v3lapl3, \ 320 … double *v3sigmatau2, double *v3lapl3, double *v3lapl2tau, double *v3lapltau2, 337 … double *v3sigmatau2, double *v3lapl3, double *v3lapl2tau, double *v3lapltau2, 349 double *v3sigmatau2, double *v3lapl3, double *v3lapl2tau, double *v3lapltau2,
|
H A D | mix_func.c | 229 v3lapl3_ = (double *) libxc_malloc(sizeof(double)*np*dim->v3lapl3); in xc_mix_func() 377 sum_var(v3lapl3); in xc_mix_func()
|
/dports/science/elk/elk-7.2.42/src/ |
H A D | libxcf90.f90 | 1209 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & 1274 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & 1315 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & 1345 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & 1963 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & argument 1998 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & 2050 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & argument 2069 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & 2103 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & argument 2122 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & [all …]
|
/dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_exc/ |
H A D | mgga_xc_lp90.c | 193 v3lapl3[0] = 0.0e0; in func_unpol() 508 v3lapl3[0] = 0.0e0; in func_ferr() 1618 v3lapl3[0] = 0.0e0; in func_pol() 1621 v3lapl3[1] = 0.0e0; in func_pol() 1624 v3lapl3[2] = 0.0e0; in func_pol() 1627 v3lapl3[3] = 0.0e0; in func_pol()
|
H A D | mgga_xc_zlp.c | 222 v3lapl3[0] = 0.0e0; in func_unpol() 568 v3lapl3[0] = 0.0e0; in func_ferr() 1714 v3lapl3[0] = 0.0e0; in func_pol() 1717 v3lapl3[1] = 0.0e0; in func_pol() 1720 v3lapl3[2] = 0.0e0; in func_pol() 1723 v3lapl3[3] = 0.0e0; in func_pol()
|
H A D | mgga_x_gdme.c | 208 v3lapl3[0] = 0.0e0; in func_unpol() 537 v3lapl3[0] = 0.0e0; in func_ferr() 1959 v3lapl3[0] = 0.0e0; in func_pol() 1962 v3lapl3[1] = 0.0e0; in func_pol() 1965 v3lapl3[2] = 0.0e0; in func_pol() 1968 v3lapl3[3] = 0.0e0; in func_pol()
|
H A D | mgga_x_lta.c | 206 v3lapl3[0] = 0.0e0; in func_unpol() 536 v3lapl3[0] = 0.0e0; in func_ferr() 1949 v3lapl3[0] = 0.0e0; in func_pol() 1952 v3lapl3[1] = 0.0e0; in func_pol() 1955 v3lapl3[2] = 0.0e0; in func_pol() 1958 v3lapl3[3] = 0.0e0; in func_pol()
|
H A D | mgga_x_rlda.c | 272 v3lapl3[0] = -0.3e1 / 0.16e2 * t40 * t275; in func_unpol() 700 v3lapl3[0] = -0.3e1 / 0.8e1 * t34 * t264; in func_ferr() 2211 v3lapl3[0] = -0.3e1 / 0.8e1 * t145 * t1268; in func_pol() 2214 v3lapl3[1] = 0.0e0; in func_pol() 2217 v3lapl3[2] = 0.0e0; in func_pol() 2225 v3lapl3[3] = -0.3e1 / 0.8e1 * t145 * t1278; in func_pol()
|
H A D | mgga_c_cs.c | 231 v3lapl3[0] = 0.0e0; in func_unpol() 492 v3lapl3[0] = 0.0e0; in func_ferr() 2084 v3lapl3[0] = 0.0e0; in func_pol() 2087 v3lapl3[1] = 0.0e0; in func_pol() 2090 v3lapl3[2] = 0.0e0; in func_pol() 2093 v3lapl3[3] = 0.0e0; in func_pol()
|
H A D | mgga_x_2d_js17.c | 278 v3lapl3[0] = 0.0e0; in func_unpol() 689 v3lapl3[0] = 0.0e0; in func_ferr() 2263 v3lapl3[0] = 0.0e0; in func_pol() 2266 v3lapl3[1] = 0.0e0; in func_pol() 2269 v3lapl3[2] = 0.0e0; in func_pol() 2272 v3lapl3[3] = 0.0e0; in func_pol()
|
H A D | mgga_x_gvt4.c | 417 v3lapl3[0] = 0.0e0; in func_unpol() 1016 v3lapl3[0] = 0.0e0; in func_ferr() 2834 v3lapl3[0] = 0.0e0; in func_pol() 2837 v3lapl3[1] = 0.0e0; in func_pol() 2840 v3lapl3[2] = 0.0e0; in func_pol() 2843 v3lapl3[3] = 0.0e0; in func_pol()
|
H A D | mgga_x_pkzb.c | 354 v3lapl3[0] = 0.0e0; in func_unpol() 843 v3lapl3[0] = 0.0e0; in func_ferr() 2719 v3lapl3[0] = 0.0e0; in func_pol() 2722 v3lapl3[1] = 0.0e0; in func_pol() 2725 v3lapl3[2] = 0.0e0; in func_pol() 2728 v3lapl3[3] = 0.0e0; in func_pol()
|
H A D | hyb_mgga_x_dldf.c | 370 v3lapl3[0] = 0.0e0; in func_unpol() 870 v3lapl3[0] = 0.0e0; in func_ferr() 2904 v3lapl3[0] = 0.0e0; in func_pol() 2907 v3lapl3[1] = 0.0e0; in func_pol() 2910 v3lapl3[2] = 0.0e0; in func_pol() 2913 v3lapl3[3] = 0.0e0; in func_pol()
|
H A D | mgga_xc_cc06.c | 325 v3lapl3[0] = t89 * t413; in func_unpol() 790 v3lapl3[0] = t86 * t410; in func_ferr() 2674 v3lapl3[0] = t232 * t2290; in func_pol() 2681 v3lapl3[1] = t232 * t2299; in func_pol() 2689 v3lapl3[2] = t232 * t2309; in func_pol() 2698 v3lapl3[3] = t232 * t2319; in func_pol()
|
H A D | mgga_x_tau_hcth.c | 460 v3lapl3[0] = 0.0e0; in func_unpol() 1091 v3lapl3[0] = 0.0e0; in func_ferr() 3020 v3lapl3[0] = 0.0e0; in func_pol() 3023 v3lapl3[1] = 0.0e0; in func_pol() 3026 v3lapl3[2] = 0.0e0; in func_pol() 3029 v3lapl3[3] = 0.0e0; in func_pol()
|
H A D | mgga_x_gx.c | 814 v3lapl3[0] = 0.0e0; in func_unpol() 1938 v3lapl3[0] = 0.0e0; in func_ferr() 4565 v3lapl3[0] = 0.0e0; in func_pol() 4568 v3lapl3[1] = 0.0e0; in func_pol() 4571 v3lapl3[2] = 0.0e0; in func_pol() 4574 v3lapl3[3] = 0.0e0; in func_pol()
|
H A D | hyb_mgga_x_m05.c | 707 v3lapl3[0] = 0.0e0; in func_unpol() 1743 v3lapl3[0] = 0.0e0; in func_ferr() 4636 v3lapl3[0] = 0.0e0; in func_pol() 4639 v3lapl3[1] = 0.0e0; in func_pol() 4642 v3lapl3[2] = 0.0e0; in func_pol() 4645 v3lapl3[3] = 0.0e0; in func_pol()
|
H A D | mgga_x_mvs.c | 644 v3lapl3[0] = 0.0e0; in func_unpol() 1516 v3lapl3[0] = 0.0e0; in func_ferr() 4452 v3lapl3[0] = 0.0e0; in func_pol() 4455 v3lapl3[1] = 0.0e0; in func_pol() 4458 v3lapl3[2] = 0.0e0; in func_pol() 4461 v3lapl3[3] = 0.0e0; in func_pol()
|
H A D | mgga_x_pbe_gx.c | 877 v3lapl3[0] = 0.0e0; in func_unpol() 2046 v3lapl3[0] = 0.0e0; in func_ferr() 5357 v3lapl3[0] = 0.0e0; in func_pol() 5360 v3lapl3[1] = 0.0e0; in func_pol() 5363 v3lapl3[2] = 0.0e0; in func_pol() 5366 v3lapl3[3] = 0.0e0; in func_pol()
|
H A D | mgga_x_m06l.c | 930 v3lapl3[0] = 0.0e0; in func_unpol() 2269 v3lapl3[0] = 0.0e0; in func_ferr() 5373 v3lapl3[0] = 0.0e0; in func_pol() 5376 v3lapl3[1] = 0.0e0; in func_pol() 5379 v3lapl3[2] = 0.0e0; in func_pol() 5382 v3lapl3[3] = 0.0e0; in func_pol()
|
H A D | mgga_x_mvsb.c | 802 v3lapl3[0] = 0.0e0; in func_unpol() 1898 v3lapl3[0] = 0.0e0; in func_ferr() 5245 v3lapl3[0] = 0.0e0; in func_pol() 5248 v3lapl3[1] = 0.0e0; in func_pol() 5251 v3lapl3[2] = 0.0e0; in func_pol() 5254 v3lapl3[3] = 0.0e0; in func_pol()
|
H A D | mgga_x_ms.c | 912 v3lapl3[0] = 0.0e0; in func_unpol() 2251 v3lapl3[0] = 0.0e0; in func_ferr() 5270 v3lapl3[0] = 0.0e0; in func_pol() 5273 v3lapl3[1] = 0.0e0; in func_pol() 5276 v3lapl3[2] = 0.0e0; in func_pol() 5279 v3lapl3[3] = 0.0e0; in func_pol()
|