/dports/science/libxc/libxc-5.0.0/src/ |
H A D | mgga.c | 109 assert(v3rholapltau != NULL); in xc_mgga() 132 libxc_memset(v3rholapltau, 0, dim->v3rholapltau *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() 391 double *v3rholapl2, double *v3rholapltau, double *v3rhotau2, in xc_mgga_kxc() argument 399 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, 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() 303 dim->v3rholapltau = 2*2*2; in internal_counters_set_mgga() 554 *v3rholapltau += pos*dim->v3rholapltau + offset; in internal_counters_mgga_random() 648 *v3rholapltau += dim->v3rholapltau + offset; in internal_counters_mgga_next() 742 *v3rholapltau -= dim->v3rholapltau + offset; in internal_counters_mgga_prev()
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H A D | libxc_master.F90 | 613 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & 678 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & 719 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & 749 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & 1315 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & argument 1350 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & 1402 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & argument 1421 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & 1455 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & argument 1474 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & [all …]
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H A D | xc.h | 99 P_ v3rhosigmalapl, P_ v3rhosigmatau, P_ v3rholapl2, P_ v3rholapltau, \ 318 … double *v3rholapl2, double *v3rholapltau, double *v3rhotau2, double *v3sigma3, 335 … double *v3rholapl2, double *v3rholapltau, double *v3rhotau2, double *v3sigma3, 347 double *v3rholapl2, double *v3rholapltau, double *v3rhotau2, double *v3sigma3,
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H A D | mix_func.c | 222 v3rholapltau_ = (double *) libxc_malloc(sizeof(double)*np*dim->v3rholapltau); in xc_mix_func() 373 sum_var(v3rholapltau); in xc_mix_func()
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/dports/science/elk/elk-7.2.42/src/ |
H A D | libxcf90.f90 | 1208 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & 1273 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & 1314 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & 1344 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & 1962 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & argument 1997 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & 2049 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & argument 2068 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & 2102 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & argument 2121 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & [all …]
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/dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_exc/ |
H A D | mgga_xc_lp90.c | 169 v3rholapltau[0] = 0.0e0; in func_unpol() 484 v3rholapltau[0] = 0.0e0; in func_ferr() 1384 v3rholapltau[0] = 0.0e0; in func_pol() 1387 v3rholapltau[1] = 0.0e0; in func_pol() 1390 v3rholapltau[2] = 0.0e0; in func_pol() 1393 v3rholapltau[3] = 0.0e0; in func_pol() 1396 v3rholapltau[4] = 0.0e0; in func_pol() 1399 v3rholapltau[5] = 0.0e0; in func_pol() 1402 v3rholapltau[6] = 0.0e0; in func_pol() 1405 v3rholapltau[7] = 0.0e0; in func_pol()
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H A D | mgga_xc_zlp.c | 198 v3rholapltau[0] = 0.0e0; in func_unpol() 544 v3rholapltau[0] = 0.0e0; in func_ferr() 1480 v3rholapltau[0] = 0.0e0; in func_pol() 1483 v3rholapltau[1] = 0.0e0; in func_pol() 1486 v3rholapltau[2] = 0.0e0; in func_pol() 1489 v3rholapltau[3] = 0.0e0; in func_pol() 1492 v3rholapltau[4] = 0.0e0; in func_pol() 1495 v3rholapltau[5] = 0.0e0; in func_pol() 1498 v3rholapltau[6] = 0.0e0; in func_pol() 1501 v3rholapltau[7] = 0.0e0; in func_pol()
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H A D | mgga_x_gdme.c | 184 v3rholapltau[0] = 0.0e0; in func_unpol() 513 v3rholapltau[0] = 0.0e0; in func_ferr() 1725 v3rholapltau[0] = 0.0e0; in func_pol() 1728 v3rholapltau[1] = 0.0e0; in func_pol() 1731 v3rholapltau[2] = 0.0e0; in func_pol() 1734 v3rholapltau[3] = 0.0e0; in func_pol() 1737 v3rholapltau[4] = 0.0e0; in func_pol() 1740 v3rholapltau[5] = 0.0e0; in func_pol() 1743 v3rholapltau[6] = 0.0e0; in func_pol() 1746 v3rholapltau[7] = 0.0e0; in func_pol()
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H A D | mgga_x_lta.c | 181 v3rholapltau[0] = 0.0e0; in func_unpol() 511 v3rholapltau[0] = 0.0e0; in func_ferr() 1697 v3rholapltau[0] = 0.0e0; in func_pol() 1700 v3rholapltau[1] = 0.0e0; in func_pol() 1703 v3rholapltau[2] = 0.0e0; in func_pol() 1706 v3rholapltau[3] = 0.0e0; in func_pol() 1709 v3rholapltau[4] = 0.0e0; in func_pol() 1712 v3rholapltau[5] = 0.0e0; in func_pol() 1715 v3rholapltau[6] = 0.0e0; in func_pol() 1718 v3rholapltau[7] = 0.0e0; in func_pol()
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H A D | mgga_x_rlda.c | 241 v3rholapltau[0] = -t109 * t147 / 0.4e1 - 0.3e1 / 0.16e2 * t40 * t256; in func_unpol() 669 v3rholapltau[0] = -t98 * t138 / 0.2e1 - 0.3e1 / 0.8e1 * t34 * t245; in func_ferr() 1956 v3rholapltau[0] = -t1193 / 0.2e1 - t145 * t1196 / 0.2e1 - 0.3e1 / 0.8e1 * t145 * t1203; in func_pol() 1959 v3rholapltau[1] = 0.0e0; in func_pol() 1962 v3rholapltau[2] = 0.0e0; in func_pol() 1967 v3rholapltau[3] = -t145 * t1208 / 0.2e1 - t1206 / 0.2e1; in func_pol() 1971 v3rholapltau[4] = -t145 * t1212 / 0.2e1 - t1193 / 0.2e1; in func_pol() 1974 v3rholapltau[5] = 0.0e0; in func_pol() 1977 v3rholapltau[6] = 0.0e0; in func_pol() 1983 v3rholapltau[7] = -t1206 / 0.2e1 - t145 * t1217 / 0.2e1 - 0.3e1 / 0.8e1 * t145 * t1224; in func_pol()
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H A D | mgga_c_cs.c | 207 v3rholapltau[0] = 0.0e0; in func_unpol() 468 v3rholapltau[0] = 0.0e0; in func_ferr() 1850 v3rholapltau[0] = 0.0e0; in func_pol() 1853 v3rholapltau[1] = 0.0e0; in func_pol() 1856 v3rholapltau[2] = 0.0e0; in func_pol() 1859 v3rholapltau[3] = 0.0e0; in func_pol() 1862 v3rholapltau[4] = 0.0e0; in func_pol() 1865 v3rholapltau[5] = 0.0e0; in func_pol() 1868 v3rholapltau[6] = 0.0e0; in func_pol() 1871 v3rholapltau[7] = 0.0e0; in func_pol()
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H A D | mgga_x_2d_js17.c | 249 v3rholapltau[0] = 0.0e0; in func_unpol() 661 v3rholapltau[0] = 0.0e0; in func_ferr() 2013 v3rholapltau[0] = 0.0e0; in func_pol() 2016 v3rholapltau[1] = 0.0e0; in func_pol() 2019 v3rholapltau[2] = 0.0e0; in func_pol() 2022 v3rholapltau[3] = 0.0e0; in func_pol() 2025 v3rholapltau[4] = 0.0e0; in func_pol() 2028 v3rholapltau[5] = 0.0e0; in func_pol() 2031 v3rholapltau[6] = 0.0e0; in func_pol() 2034 v3rholapltau[7] = 0.0e0; in func_pol()
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H A D | mgga_x_gvt4.c | 372 v3rholapltau[0] = 0.0e0; in func_unpol() 970 v3rholapltau[0] = 0.0e0; in func_ferr() 2550 v3rholapltau[0] = 0.0e0; in func_pol() 2553 v3rholapltau[1] = 0.0e0; in func_pol() 2556 v3rholapltau[2] = 0.0e0; in func_pol() 2559 v3rholapltau[3] = 0.0e0; in func_pol() 2562 v3rholapltau[4] = 0.0e0; in func_pol() 2565 v3rholapltau[5] = 0.0e0; in func_pol() 2568 v3rholapltau[6] = 0.0e0; in func_pol() 2571 v3rholapltau[7] = 0.0e0; in func_pol()
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H A D | mgga_x_pkzb.c | 315 v3rholapltau[0] = 0.0e0; in func_unpol() 806 v3rholapltau[0] = 0.0e0; in func_ferr() 2418 v3rholapltau[0] = 0.0e0; in func_pol() 2421 v3rholapltau[1] = 0.0e0; in func_pol() 2424 v3rholapltau[2] = 0.0e0; in func_pol() 2427 v3rholapltau[3] = 0.0e0; in func_pol() 2430 v3rholapltau[4] = 0.0e0; in func_pol() 2433 v3rholapltau[5] = 0.0e0; in func_pol() 2436 v3rholapltau[6] = 0.0e0; in func_pol() 2439 v3rholapltau[7] = 0.0e0; in func_pol()
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H A D | hyb_mgga_x_dldf.c | 335 v3rholapltau[0] = 0.0e0; in func_unpol() 836 v3rholapltau[0] = 0.0e0; in func_ferr() 2642 v3rholapltau[0] = 0.0e0; in func_pol() 2645 v3rholapltau[1] = 0.0e0; in func_pol() 2648 v3rholapltau[2] = 0.0e0; in func_pol() 2651 v3rholapltau[3] = 0.0e0; in func_pol() 2654 v3rholapltau[4] = 0.0e0; in func_pol() 2657 v3rholapltau[5] = 0.0e0; in func_pol() 2660 v3rholapltau[6] = 0.0e0; in func_pol() 2663 v3rholapltau[7] = 0.0e0; in func_pol()
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H A D | mgga_xc_cc06.c | 299 v3rholapltau[0] = 0.0e0; in func_unpol() 764 v3rholapltau[0] = 0.0e0; in func_ferr() 2434 v3rholapltau[0] = 0.0e0; in func_pol() 2437 v3rholapltau[1] = 0.0e0; in func_pol() 2440 v3rholapltau[2] = 0.0e0; in func_pol() 2443 v3rholapltau[3] = 0.0e0; in func_pol() 2446 v3rholapltau[4] = 0.0e0; in func_pol() 2449 v3rholapltau[5] = 0.0e0; in func_pol() 2452 v3rholapltau[6] = 0.0e0; in func_pol() 2455 v3rholapltau[7] = 0.0e0; in func_pol()
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H A D | mgga_x_tau_hcth.c | 425 v3rholapltau[0] = 0.0e0; in func_unpol() 1055 v3rholapltau[0] = 0.0e0; in func_ferr() 2752 v3rholapltau[0] = 0.0e0; in func_pol() 2755 v3rholapltau[1] = 0.0e0; in func_pol() 2758 v3rholapltau[2] = 0.0e0; in func_pol() 2761 v3rholapltau[3] = 0.0e0; in func_pol() 2764 v3rholapltau[4] = 0.0e0; in func_pol() 2767 v3rholapltau[5] = 0.0e0; in func_pol() 2770 v3rholapltau[6] = 0.0e0; in func_pol() 2773 v3rholapltau[7] = 0.0e0; in func_pol()
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H A D | mgga_x_gx.c | 706 v3rholapltau[0] = 0.0e0; in func_unpol() 1838 v3rholapltau[0] = 0.0e0; in func_ferr() 4171 v3rholapltau[0] = 0.0e0; in func_pol() 4174 v3rholapltau[1] = 0.0e0; in func_pol() 4177 v3rholapltau[2] = 0.0e0; in func_pol() 4180 v3rholapltau[3] = 0.0e0; in func_pol() 4183 v3rholapltau[4] = 0.0e0; in func_pol() 4186 v3rholapltau[5] = 0.0e0; in func_pol() 4189 v3rholapltau[6] = 0.0e0; in func_pol() 4192 v3rholapltau[7] = 0.0e0; in func_pol()
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H A D | hyb_mgga_x_m05.c | 636 v3rholapltau[0] = 0.0e0; in func_unpol() 1684 v3rholapltau[0] = 0.0e0; in func_ferr() 4322 v3rholapltau[0] = 0.0e0; in func_pol() 4325 v3rholapltau[1] = 0.0e0; in func_pol() 4328 v3rholapltau[2] = 0.0e0; in func_pol() 4331 v3rholapltau[3] = 0.0e0; in func_pol() 4334 v3rholapltau[4] = 0.0e0; in func_pol() 4337 v3rholapltau[5] = 0.0e0; in func_pol() 4340 v3rholapltau[6] = 0.0e0; in func_pol() 4343 v3rholapltau[7] = 0.0e0; in func_pol()
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H A D | mgga_x_mvs.c | 566 v3rholapltau[0] = 0.0e0; in func_unpol() 1447 v3rholapltau[0] = 0.0e0; in func_ferr() 4100 v3rholapltau[0] = 0.0e0; in func_pol() 4103 v3rholapltau[1] = 0.0e0; in func_pol() 4106 v3rholapltau[2] = 0.0e0; in func_pol() 4109 v3rholapltau[3] = 0.0e0; in func_pol() 4112 v3rholapltau[4] = 0.0e0; in func_pol() 4115 v3rholapltau[5] = 0.0e0; in func_pol() 4118 v3rholapltau[6] = 0.0e0; in func_pol() 4121 v3rholapltau[7] = 0.0e0; in func_pol()
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H A D | mgga_x_pbe_gx.c | 763 v3rholapltau[0] = 0.0e0; in func_unpol() 1939 v3rholapltau[0] = 0.0e0; in func_ferr() 4949 v3rholapltau[0] = 0.0e0; in func_pol() 4952 v3rholapltau[1] = 0.0e0; in func_pol() 4955 v3rholapltau[2] = 0.0e0; in func_pol() 4958 v3rholapltau[3] = 0.0e0; in func_pol() 4961 v3rholapltau[4] = 0.0e0; in func_pol() 4964 v3rholapltau[5] = 0.0e0; in func_pol() 4967 v3rholapltau[6] = 0.0e0; in func_pol() 4970 v3rholapltau[7] = 0.0e0; in func_pol()
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H A D | mgga_x_m06l.c | 826 v3rholapltau[0] = 0.0e0; in func_unpol() 2177 v3rholapltau[0] = 0.0e0; in func_ferr() 4991 v3rholapltau[0] = 0.0e0; in func_pol() 4994 v3rholapltau[1] = 0.0e0; in func_pol() 4997 v3rholapltau[2] = 0.0e0; in func_pol() 5000 v3rholapltau[3] = 0.0e0; in func_pol() 5003 v3rholapltau[4] = 0.0e0; in func_pol() 5006 v3rholapltau[5] = 0.0e0; in func_pol() 5009 v3rholapltau[6] = 0.0e0; in func_pol() 5012 v3rholapltau[7] = 0.0e0; in func_pol()
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H A D | mgga_x_mvsb.c | 706 v3rholapltau[0] = 0.0e0; in func_unpol() 1802 v3rholapltau[0] = 0.0e0; in func_ferr() 4835 v3rholapltau[0] = 0.0e0; in func_pol() 4838 v3rholapltau[1] = 0.0e0; in func_pol() 4841 v3rholapltau[2] = 0.0e0; in func_pol() 4844 v3rholapltau[3] = 0.0e0; in func_pol() 4847 v3rholapltau[4] = 0.0e0; in func_pol() 4850 v3rholapltau[5] = 0.0e0; in func_pol() 4853 v3rholapltau[6] = 0.0e0; in func_pol() 4856 v3rholapltau[7] = 0.0e0; in func_pol()
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/dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_vxc/ |
H A D | mgga_x_2d_prp10.c | 302 v3rholapltau[0] = -t361 * t33 / 0.2e1; in func_unpol() 906 v3rholapltau[0] = -t331 * t30; in func_ferr() 1771 v3rholapltau[0] = -t539 * t30; in func_pol() 1774 v3rholapltau[1] = 0.0e0; in func_pol() 1777 v3rholapltau[2] = 0.0e0; in func_pol() 1780 v3rholapltau[3] = 0.0e0; in func_pol() 1783 v3rholapltau[4] = 0.0e0; in func_pol() 1786 v3rholapltau[5] = 0.0e0; in func_pol() 1789 v3rholapltau[6] = 0.0e0; in func_pol() 1799 v3rholapltau[7] = -t556 * t58; in func_pol()
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