/dports/science/libxc/libxc-5.0.0/src/ |
H A D | mgga.c | 114 assert(v3lapl2tau != NULL); in xc_mgga() 137 libxc_memset(v3lapl2tau, 0, dim->v3lapl2tau *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()
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H A D | util.c | 274 dim->v3rhotau2 = dim->v3lapl2tau = dim->v3lapltau2 = dim->v3rholapltau = 1; in internal_counters_set_mgga() 311 dim->v3lapl2tau = 3*2; in internal_counters_set_mgga() 559 *v3lapl2tau += pos*dim->v3lapl2tau + offset; in internal_counters_mgga_random() 653 *v3lapl2tau += dim->v3lapl2tau + offset; in internal_counters_mgga_next() 747 *v3lapl2tau -= dim->v3lapl2tau + offset; in internal_counters_mgga_prev()
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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 …]
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H A D | xc.h | 102 P_ v3lapl2tau, P_ v3lapltau2, P_ v3tau3, \ 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,
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H A D | mix_func.c | 230 v3lapl2tau_ = (double *) libxc_malloc(sizeof(double)*np*dim->v3lapl2tau); in xc_mix_func() 378 sum_var(v3lapl2tau); in xc_mix_func()
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/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 …]
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/dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_exc/ |
H A D | mgga_xc_lp90.c | 196 v3lapl2tau[0] = 0.0e0; in func_unpol() 511 v3lapl2tau[0] = 0.0e0; in func_ferr() 1630 v3lapl2tau[0] = 0.0e0; in func_pol() 1633 v3lapl2tau[1] = 0.0e0; in func_pol() 1636 v3lapl2tau[2] = 0.0e0; in func_pol() 1639 v3lapl2tau[3] = 0.0e0; in func_pol() 1642 v3lapl2tau[4] = 0.0e0; in func_pol() 1645 v3lapl2tau[5] = 0.0e0; in func_pol()
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H A D | mgga_xc_zlp.c | 225 v3lapl2tau[0] = 0.0e0; in func_unpol() 571 v3lapl2tau[0] = 0.0e0; in func_ferr() 1726 v3lapl2tau[0] = 0.0e0; in func_pol() 1729 v3lapl2tau[1] = 0.0e0; in func_pol() 1732 v3lapl2tau[2] = 0.0e0; in func_pol() 1735 v3lapl2tau[3] = 0.0e0; in func_pol() 1738 v3lapl2tau[4] = 0.0e0; in func_pol() 1741 v3lapl2tau[5] = 0.0e0; in func_pol()
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H A D | mgga_x_gdme.c | 211 v3lapl2tau[0] = 0.0e0; in func_unpol() 540 v3lapl2tau[0] = 0.0e0; in func_ferr() 1971 v3lapl2tau[0] = 0.0e0; in func_pol() 1974 v3lapl2tau[1] = 0.0e0; in func_pol() 1977 v3lapl2tau[2] = 0.0e0; in func_pol() 1980 v3lapl2tau[3] = 0.0e0; in func_pol() 1983 v3lapl2tau[4] = 0.0e0; in func_pol() 1986 v3lapl2tau[5] = 0.0e0; in func_pol()
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H A D | mgga_x_lta.c | 209 v3lapl2tau[0] = 0.0e0; in func_unpol() 539 v3lapl2tau[0] = 0.0e0; in func_ferr() 1961 v3lapl2tau[0] = 0.0e0; in func_pol() 1964 v3lapl2tau[1] = 0.0e0; in func_pol() 1967 v3lapl2tau[2] = 0.0e0; in func_pol() 1970 v3lapl2tau[3] = 0.0e0; in func_pol() 1973 v3lapl2tau[4] = 0.0e0; in func_pol() 1976 v3lapl2tau[5] = 0.0e0; in func_pol()
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H A D | mgga_x_rlda.c | 277 v3lapl2tau[0] = -0.3e1 / 0.16e2 * t40 * t280; in func_unpol() 705 v3lapl2tau[0] = -0.3e1 / 0.8e1 * t34 * t269; in func_ferr() 2230 v3lapl2tau[0] = -0.3e1 / 0.8e1 * t145 * t1283; in func_pol() 2233 v3lapl2tau[1] = 0.0e0; in func_pol() 2236 v3lapl2tau[2] = 0.0e0; in func_pol() 2239 v3lapl2tau[3] = 0.0e0; in func_pol() 2242 v3lapl2tau[4] = 0.0e0; in func_pol() 2247 v3lapl2tau[5] = -0.3e1 / 0.8e1 * t145 * t1288; in func_pol()
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H A D | mgga_c_cs.c | 234 v3lapl2tau[0] = 0.0e0; in func_unpol() 495 v3lapl2tau[0] = 0.0e0; in func_ferr() 2096 v3lapl2tau[0] = 0.0e0; in func_pol() 2099 v3lapl2tau[1] = 0.0e0; in func_pol() 2102 v3lapl2tau[2] = 0.0e0; in func_pol() 2105 v3lapl2tau[3] = 0.0e0; in func_pol() 2108 v3lapl2tau[4] = 0.0e0; in func_pol() 2111 v3lapl2tau[5] = 0.0e0; in func_pol()
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H A D | mgga_x_2d_js17.c | 281 v3lapl2tau[0] = 0.0e0; in func_unpol() 692 v3lapl2tau[0] = 0.0e0; in func_ferr() 2275 v3lapl2tau[0] = 0.0e0; in func_pol() 2278 v3lapl2tau[1] = 0.0e0; in func_pol() 2281 v3lapl2tau[2] = 0.0e0; in func_pol() 2284 v3lapl2tau[3] = 0.0e0; in func_pol() 2287 v3lapl2tau[4] = 0.0e0; in func_pol() 2290 v3lapl2tau[5] = 0.0e0; in func_pol()
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H A D | mgga_x_gvt4.c | 420 v3lapl2tau[0] = 0.0e0; in func_unpol() 1019 v3lapl2tau[0] = 0.0e0; in func_ferr() 2846 v3lapl2tau[0] = 0.0e0; in func_pol() 2849 v3lapl2tau[1] = 0.0e0; in func_pol() 2852 v3lapl2tau[2] = 0.0e0; in func_pol() 2855 v3lapl2tau[3] = 0.0e0; in func_pol() 2858 v3lapl2tau[4] = 0.0e0; in func_pol() 2861 v3lapl2tau[5] = 0.0e0; in func_pol()
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H A D | mgga_x_pkzb.c | 357 v3lapl2tau[0] = 0.0e0; in func_unpol() 846 v3lapl2tau[0] = 0.0e0; in func_ferr() 2731 v3lapl2tau[0] = 0.0e0; in func_pol() 2734 v3lapl2tau[1] = 0.0e0; in func_pol() 2737 v3lapl2tau[2] = 0.0e0; in func_pol() 2740 v3lapl2tau[3] = 0.0e0; in func_pol() 2743 v3lapl2tau[4] = 0.0e0; in func_pol() 2746 v3lapl2tau[5] = 0.0e0; in func_pol()
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H A D | hyb_mgga_x_dldf.c | 373 v3lapl2tau[0] = 0.0e0; in func_unpol() 873 v3lapl2tau[0] = 0.0e0; in func_ferr() 2916 v3lapl2tau[0] = 0.0e0; in func_pol() 2919 v3lapl2tau[1] = 0.0e0; in func_pol() 2922 v3lapl2tau[2] = 0.0e0; in func_pol() 2925 v3lapl2tau[3] = 0.0e0; in func_pol() 2928 v3lapl2tau[4] = 0.0e0; in func_pol() 2931 v3lapl2tau[5] = 0.0e0; in func_pol()
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H A D | mgga_xc_cc06.c | 328 v3lapl2tau[0] = 0.0e0; in func_unpol() 793 v3lapl2tau[0] = 0.0e0; in func_ferr() 2701 v3lapl2tau[0] = 0.0e0; in func_pol() 2704 v3lapl2tau[1] = 0.0e0; in func_pol() 2707 v3lapl2tau[2] = 0.0e0; in func_pol() 2710 v3lapl2tau[3] = 0.0e0; in func_pol() 2713 v3lapl2tau[4] = 0.0e0; in func_pol() 2716 v3lapl2tau[5] = 0.0e0; in func_pol()
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H A D | mgga_x_tau_hcth.c | 463 v3lapl2tau[0] = 0.0e0; in func_unpol() 1094 v3lapl2tau[0] = 0.0e0; in func_ferr() 3032 v3lapl2tau[0] = 0.0e0; in func_pol() 3035 v3lapl2tau[1] = 0.0e0; in func_pol() 3038 v3lapl2tau[2] = 0.0e0; in func_pol() 3041 v3lapl2tau[3] = 0.0e0; in func_pol() 3044 v3lapl2tau[4] = 0.0e0; in func_pol() 3047 v3lapl2tau[5] = 0.0e0; in func_pol()
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H A D | mgga_x_gx.c | 817 v3lapl2tau[0] = 0.0e0; in func_unpol() 1941 v3lapl2tau[0] = 0.0e0; in func_ferr() 4577 v3lapl2tau[0] = 0.0e0; in func_pol() 4580 v3lapl2tau[1] = 0.0e0; in func_pol() 4583 v3lapl2tau[2] = 0.0e0; in func_pol() 4586 v3lapl2tau[3] = 0.0e0; in func_pol() 4589 v3lapl2tau[4] = 0.0e0; in func_pol() 4592 v3lapl2tau[5] = 0.0e0; in func_pol()
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H A D | hyb_mgga_x_m05.c | 710 v3lapl2tau[0] = 0.0e0; in func_unpol() 1746 v3lapl2tau[0] = 0.0e0; in func_ferr() 4648 v3lapl2tau[0] = 0.0e0; in func_pol() 4651 v3lapl2tau[1] = 0.0e0; in func_pol() 4654 v3lapl2tau[2] = 0.0e0; in func_pol() 4657 v3lapl2tau[3] = 0.0e0; in func_pol() 4660 v3lapl2tau[4] = 0.0e0; in func_pol() 4663 v3lapl2tau[5] = 0.0e0; in func_pol()
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H A D | mgga_x_mvs.c | 647 v3lapl2tau[0] = 0.0e0; in func_unpol() 1519 v3lapl2tau[0] = 0.0e0; in func_ferr() 4464 v3lapl2tau[0] = 0.0e0; in func_pol() 4467 v3lapl2tau[1] = 0.0e0; in func_pol() 4470 v3lapl2tau[2] = 0.0e0; in func_pol() 4473 v3lapl2tau[3] = 0.0e0; in func_pol() 4476 v3lapl2tau[4] = 0.0e0; in func_pol() 4479 v3lapl2tau[5] = 0.0e0; in func_pol()
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H A D | mgga_x_pbe_gx.c | 880 v3lapl2tau[0] = 0.0e0; in func_unpol() 2049 v3lapl2tau[0] = 0.0e0; in func_ferr() 5369 v3lapl2tau[0] = 0.0e0; in func_pol() 5372 v3lapl2tau[1] = 0.0e0; in func_pol() 5375 v3lapl2tau[2] = 0.0e0; in func_pol() 5378 v3lapl2tau[3] = 0.0e0; in func_pol() 5381 v3lapl2tau[4] = 0.0e0; in func_pol() 5384 v3lapl2tau[5] = 0.0e0; in func_pol()
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H A D | mgga_x_m06l.c | 933 v3lapl2tau[0] = 0.0e0; in func_unpol() 2272 v3lapl2tau[0] = 0.0e0; in func_ferr() 5385 v3lapl2tau[0] = 0.0e0; in func_pol() 5388 v3lapl2tau[1] = 0.0e0; in func_pol() 5391 v3lapl2tau[2] = 0.0e0; in func_pol() 5394 v3lapl2tau[3] = 0.0e0; in func_pol() 5397 v3lapl2tau[4] = 0.0e0; in func_pol() 5400 v3lapl2tau[5] = 0.0e0; in func_pol()
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H A D | mgga_x_mvsb.c | 805 v3lapl2tau[0] = 0.0e0; in func_unpol() 1901 v3lapl2tau[0] = 0.0e0; in func_ferr() 5257 v3lapl2tau[0] = 0.0e0; in func_pol() 5260 v3lapl2tau[1] = 0.0e0; in func_pol() 5263 v3lapl2tau[2] = 0.0e0; in func_pol() 5266 v3lapl2tau[3] = 0.0e0; in func_pol() 5269 v3lapl2tau[4] = 0.0e0; in func_pol() 5272 v3lapl2tau[5] = 0.0e0; in func_pol()
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H A D | mgga_x_ms.c | 915 v3lapl2tau[0] = 0.0e0; in func_unpol() 2254 v3lapl2tau[0] = 0.0e0; in func_ferr() 5282 v3lapl2tau[0] = 0.0e0; in func_pol() 5285 v3lapl2tau[1] = 0.0e0; in func_pol() 5288 v3lapl2tau[2] = 0.0e0; in func_pol() 5291 v3lapl2tau[3] = 0.0e0; in func_pol() 5294 v3lapl2tau[4] = 0.0e0; in func_pol() 5297 v3lapl2tau[5] = 0.0e0; in func_pol()
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