| /dports/science/libxc/libxc-5.0.0/src/ |
| H A D | mgga.c | 75 assert(v2lapl2 != NULL); in xc_mgga()
89 libxc_memset(v2lapl2, 0, dim->v2lapl2 *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 | 611 v2lapl2, v2lapltau, v2tau2, &
664 v2lapl2, v2lapltau, v2tau2) bind(c)
676 v2lapl2, v2lapltau, v2tau2, &
705 v2lapl2, v2lapltau, v2tau2) bind(c)
738 v2lapl2, v2lapltau, v2tau2) bind(c)
1385 v2lapl2, v2lapltau, v2tau2) argument
1395 v2lapl2, v2lapltau, v2tau2)
1438 v2lapl2, v2lapltau, v2tau2) argument
1448 v2lapl2, v2lapltau, v2tau2)
1481 v2lapl2, v2lapltau, v2tau2) 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 | xc-threshold.c | 48 double v2lapl2[3]; /* v2lapla2, v2laplab, v2laplb2 */ member
77 xc_values->v2lapl2[i] = 0; in init_values()
248 printf(" % 10.2e", values->v2lapl2[0]); in print_values()
249 if (func->nspin == 2) printf(" % 10.2e % 10.2e", values->v2lapl2[1], values->v2lapl2[2]); in print_values()
379 pv2lapl2 = values.v2lapl2; in main()
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| H A D | util.c | 269 dim->v2lapl2 = dim->v2tau2 = 1; in internal_counters_set_mgga()
293 dim->v2lapl2 = 3; in internal_counters_set_mgga()
540 *v2lapl2 += pos*dim->v2lapl2 + offset; in internal_counters_mgga_random()
634 *v2lapl2 += dim->v2lapl2 + offset; in internal_counters_mgga_next()
728 *v2lapl2 -= dim->v2lapl2 + offset; in internal_counters_mgga_prev()
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| H A D | mix_func.c | 203 v2lapl2_ = (double *) libxc_malloc(sizeof(double)*np*dim->v2lapl2); in xc_mix_func()
349 sum_var(v2lapl2); in xc_mix_func()
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| /dports/science/libxc/libxc-5.0.0/testsuite/ |
| H A D | xc-regression.c | 43 double *v2lapl2; member
65 data->v2lapl2 = NULL; in allocate_memory()
94 data->v2lapl2 = (double*) libxc_calloc(data->n, sizeof(double)); in allocate_memory()
130 data->v2lapl2 = (double*) libxc_calloc(3*data->n, sizeof(double)); in allocate_memory()
170 FREE_NULL(val->v2lapl2); in free_memory()
185 FREE_NULL(val->v2lapl2); in drop_laplacian()
404 …gma, d.v2rholapl, d.v2rhotau, d.v2sigma2, d.v2sigmalapl, d.v2sigmatau, d.v2lapl2, d.v2lapltau, d.v… in main()
539 plapl3(out, d.v2lapl2, 3*i); in main()
556 plapl1(out, d.v2lapl2, i); in main()
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| H A D | xc-get_data.c | 49 double v2lapl2[3]; /* v2lapla2, v2laplab, v2laplb2 */ member
86 xc_values->v2lapl2[i] = 0; in init_values()
224 pv2lapl2 = xc.v2lapl2; in main()
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/dft/ |
| H A D | libxc_itrf.c | 91 double *v2lapl2 = NULL; in _eval_xc() local
257 v2lapl2 = v2sigma2 + np * 6; in _eval_xc()
258 v2tau2 = v2lapl2 + np * 3; in _eval_xc()
268 fxc, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, in _eval_xc()
273 fxc, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, in _eval_xc()
299 v2lapl2 = v2sigma2 + np; in _eval_xc()
300 v2tau2 = v2lapl2 + np; in _eval_xc()
310 fxc, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, in _eval_xc()
315 fxc, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, in _eval_xc()
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| /dports/science/elk/elk-7.2.42/src/ |
| H A D | libxcf90.f90 | 1206 v2lapl2, v2lapltau, v2tau2, &
1271 v2lapl2, v2lapltau, v2tau2, &
1312 v2lapl2, v2lapltau, v2tau2, &
1960 v2lapl2, v2lapltau, v2tau2, & argument
1995 v2lapl2, v2lapltau, v2tau2, &
2032 v2lapl2, v2lapltau, v2tau2) argument
2042 v2lapl2, v2lapltau, v2tau2)
2047 v2lapl2, v2lapltau, v2tau2, & argument
2085 v2lapl2, v2lapltau, v2tau2) argument
2095 v2lapl2, v2lapltau, v2tau2)
[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()
229 v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau,
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/ |
| H A D | xc_libxc.F | 1174 REAL(KIND=dp), DIMENSION(1) :: exc, my_tau, sigma, v2lapl2, v2lapltau, v2rho2, v2rholapl, & local
1413 … v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, &
1418 v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, &
1430 e_laplace_rho_laplace_rho(ii) = e_laplace_rho_laplace_rho(ii) + sc*v2lapl2(1)
1447 … v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, &
1453 v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, &
1470 e_laplace_rho_laplace_rho(ii) = e_laplace_rho_laplace_rho(ii) + sc*v2lapl2(1)
1629 REAL(KIND=dp), DIMENSION(3, 1) :: sigmav, v2lapl2, v2rho2, v2tau2, vsigma local
2100 … v2rho2(1, 1), v2sigma2(1, 1), v2lapl2(1, 1), v2tau2(1, 1), &
2166 … e_laplace_rhoa_laplace_rhoa(ii) = e_laplace_rhoa_laplace_rhoa(ii) + sc*v2lapl2(1, 1)
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/xc/ |
| H A D | xc_libxc.F | 1174 REAL(KIND=dp), DIMENSION(1) :: exc, my_tau, sigma, v2lapl2, v2lapltau, v2rho2, v2rholapl, & local
1413 … v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, &
1418 v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, &
1430 e_laplace_rho_laplace_rho(ii) = e_laplace_rho_laplace_rho(ii) + sc*v2lapl2(1)
1447 … v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, &
1453 v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, &
1470 e_laplace_rho_laplace_rho(ii) = e_laplace_rho_laplace_rho(ii) + sc*v2lapl2(1)
1629 REAL(KIND=dp), DIMENSION(3, 1) :: sigmav, v2lapl2, v2rho2, v2tau2, vsigma local
2099 … v2rho2(1, 1), v2sigma2(1, 1), v2lapl2(1, 1), v2tau2(1, 1), &
2165 … e_laplace_rhoa_laplace_rhoa(ii) = e_laplace_rhoa_laplace_rhoa(ii) + sc*v2lapl2(1, 1)
[all …]
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| /dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_exc/ |
| H A D | mgga_xc_lp90.c | 117 v2lapl2[0] = 0.0e0; in func_unpol()
432 v2lapl2[0] = 0.0e0; in func_ferr()
1001 v2lapl2[0] = 0.0e0; in func_pol()
1004 v2lapl2[1] = 0.0e0; in func_pol()
1007 v2lapl2[2] = 0.0e0; in func_pol()
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| H A D | mgga_xc_zlp.c | 146 v2lapl2[0] = 0.0e0; in func_unpol()
492 v2lapl2[0] = 0.0e0; in func_ferr()
1093 v2lapl2[0] = 0.0e0; in func_pol()
1096 v2lapl2[1] = 0.0e0; in func_pol()
1099 v2lapl2[2] = 0.0e0; in func_pol()
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| H A D | mgga_x_gdme.c | 141 v2lapl2[0] = 0.0e0; in func_unpol()
470 v2lapl2[0] = 0.0e0; in func_ferr()
1192 v2lapl2[0] = 0.0e0; in func_pol()
1195 v2lapl2[1] = 0.0e0; in func_pol()
1198 v2lapl2[2] = 0.0e0; in func_pol()
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| H A D | mgga_x_lta.c | 133 v2lapl2[0] = 0.0e0; in func_unpol()
465 v2lapl2[0] = 0.0e0; in func_ferr()
1166 v2lapl2[0] = 0.0e0; in func_pol()
1169 v2lapl2[1] = 0.0e0; in func_pol()
1172 v2lapl2[2] = 0.0e0; in func_pol()
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| H A D | mgga_x_rlda.c | 174 v2lapl2[0] = -0.3e1 / 0.16e2 * t40 * t142; in func_unpol()
602 v2lapl2[0] = -0.3e1 / 0.8e1 * t34 * t133; in func_ferr()
1408 v2lapl2[0] = -0.3e1 / 0.8e1 * t145 * t454; in func_pol()
1411 v2lapl2[1] = 0.0e0; in func_pol()
1418 v2lapl2[2] = -0.3e1 / 0.8e1 * t145 * t464; in func_pol()
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| H A D | mgga_c_cs.c | 145 v2lapl2[0] = 0.0e0; in func_unpol()
430 v2lapl2[0] = 0.0e0; in func_ferr()
1228 v2lapl2[0] = 0.0e0; in func_pol()
1231 v2lapl2[1] = 0.0e0; in func_pol()
1234 v2lapl2[2] = 0.0e0; in func_pol()
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| H A D | mgga_x_2d_js17.c | 173 v2lapl2[0] = 0.0e0; in func_unpol()
591 v2lapl2[0] = 0.0e0; in func_ferr()
1420 v2lapl2[0] = 0.0e0; in func_pol()
1423 v2lapl2[1] = 0.0e0; in func_pol()
1426 v2lapl2[2] = 0.0e0; in func_pol()
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| H A D | mgga_x_gvt4.c | 247 v2lapl2[0] = 0.0e0; in func_unpol()
845 v2lapl2[0] = 0.0e0; in func_ferr()
1892 v2lapl2[0] = 0.0e0; in func_pol()
1895 v2lapl2[1] = 0.0e0; in func_pol()
1898 v2lapl2[2] = 0.0e0; in func_pol()
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| H A D | mgga_x_pkzb.c | 224 v2lapl2[0] = 0.0e0; in func_unpol()
711 v2lapl2[0] = 0.0e0; in func_ferr()
1696 v2lapl2[0] = 0.0e0; in func_pol()
1699 v2lapl2[1] = 0.0e0; in func_pol()
1702 v2lapl2[2] = 0.0e0; in func_pol()
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| H A D | hyb_mgga_x_dldf.c | 236 v2lapl2[0] = 0.0e0; in func_unpol()
745 v2lapl2[0] = 0.0e0; in func_ferr()
1806 v2lapl2[0] = 0.0e0; in func_pol()
1809 v2lapl2[1] = 0.0e0; in func_pol()
1812 v2lapl2[2] = 0.0e0; in func_pol()
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| H A D | mgga_xc_cc06.c | 218 v2lapl2[0] = t89 * t238; in func_unpol()
683 v2lapl2[0] = t86 * t235; in func_ferr()
1721 v2lapl2[0] = t232 * t854; in func_pol()
1730 v2lapl2[1] = t232 * t865; in func_pol()
1738 v2lapl2[2] = t232 * t878; in func_pol()
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| H A D | mgga_x_tau_hcth.c | 318 v2lapl2[0] = 0.0e0; in func_unpol()
944 v2lapl2[0] = 0.0e0; in func_ferr()
2095 v2lapl2[0] = 0.0e0; in func_pol()
2098 v2lapl2[1] = 0.0e0; in func_pol()
2101 v2lapl2[2] = 0.0e0; in func_pol()
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