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Searched refs:v2rholapl (Results 1 – 25 of 80) sorted by relevance

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/dports/science/libxc/libxc-5.0.0/src/
H A Dmgga.c73 assert(v2rholapl != NULL); in xc_mgga()
87 libxc_memset(v2rholapl, 0, dim->v2rholapl *np*sizeof(double)); in xc_mgga()
266 double *v2rho2, double *v2rhosigma, double *v2rholapl, double *v2rhotau, in xc_mgga_exc_vxc_fxc() argument
270 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, in xc_mgga_exc_vxc_fxc()
284 double *v2rho2, double *v2rhosigma, double *v2rholapl, double *v2rhotau, in xc_mgga_vxc_fxc() argument
288 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, in xc_mgga_vxc_fxc()
302 … double *v2rho2, double *v2rhosigma, double *v2rholapl, double *v2rhotau, in xc_mgga_exc_vxc_fxc_kxc() argument
312 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, in xc_mgga_exc_vxc_fxc_kxc()
338 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, in xc_mgga_vxc_fxc_kxc()
371 double *v2rho2, double *v2rhosigma, double *v2rholapl, double *v2rhotau, in xc_mgga_fxc() argument
[all …]
H A Dlibxc_master.F90610 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
663 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
675 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
704 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
716 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
737 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
1312 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & argument
1347 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
1384 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & argument
1480 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & argument
[all …]
H A Dxc.h96 P_ v2rho2, P_ v2rhosigma, P_ v2rholapl, P_ v2rhotau, P_ v2sigma2, \
282 double *v2rho2, double *v2rhosigma, double *v2rholapl, double *v2rhotau,
292 double *v2rho2, double *v2rhosigma, double *v2rholapl, double *v2rhotau,
301 double *v2rho2, double *v2rhosigma, double *v2rholapl, double *v2rhotau,
313 … double *v2rho2, double *v2rhosigma, double *v2rholapl, double *v2rhotau,
330 … double *v2rho2, double *v2rhosigma, double *v2rholapl, double *v2rhotau,
H A Dutil.c270 dim->v2rholapl = dim->v2rhotau = dim->v2lapltau = 1; in internal_counters_set_mgga()
289 dim->v2rholapl = 2*2; in internal_counters_set_mgga()
538 *v2rholapl += pos*dim->v2rholapl + offset; in internal_counters_mgga_random()
632 *v2rholapl += dim->v2rholapl + offset; in internal_counters_mgga_next()
726 *v2rholapl -= dim->v2rholapl + offset; in internal_counters_mgga_prev()
H A Dxc-threshold.c38 double v2rholapl[3]; /* */ member
79 xc_values->v2rholapl[i] = 0; in init_values()
260 printf(" % 11.2e", values->v2rholapl[0]); in print_values()
261 if (func->nspin == 2) printf(" % 11.2e % 11.2e", values->v2rholapl[1], values->v2rhosigma[2]); in print_values()
374 pv2rholapl = values.v2rholapl; in main()
H A Dmix_func.c199 v2rholapl_ = (double *) libxc_malloc(sizeof(double)*np*dim->v2rholapl); in xc_mix_func()
347 sum_var(v2rholapl); in xc_mix_func()
/dports/science/libxc/libxc-5.0.0/testsuite/
H A Dxc-regression.c45 double *v2rholapl; member
67 data->v2rholapl = NULL; in allocate_memory()
96 data->v2rholapl = (double*) libxc_calloc(data->n, sizeof(double)); in allocate_memory()
132 data->v2rholapl = (double*) libxc_calloc(4*data->n, sizeof(double)); in allocate_memory()
172 FREE_NULL(val->v2rholapl); in free_memory()
186 FREE_NULL(val->v2rholapl); in drop_laplacian()
404 …v2rho2, d.v2rhosigma, d.v2rholapl, d.v2rhotau, d.v2sigma2, d.v2sigmalapl, d.v2sigmatau, d.v2lapl2,… in main()
541 plapl3(out, d.v2rholapl, 3*i); in main()
558 plapl1(out, d.v2rholapl, i); in main()
H A Dxc-get_data.c39 double v2rholapl[3]; /* */ member
88 xc_values->v2rholapl[i] = 0; in init_values()
219 pv2rholapl = xc.v2rholapl; in main()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/dft/
H A Dlibxc_itrf.c93 double *v2rholapl = NULL; in _eval_xc() local
259 v2rholapl = v2tau2 + np * 3; in _eval_xc()
260 v2rhotau = v2rholapl + np * 4; in _eval_xc()
268 fxc, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, in _eval_xc()
273 fxc, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, in _eval_xc()
301 v2rholapl = v2tau2 + np; in _eval_xc()
302 v2rhotau = v2rholapl + np; in _eval_xc()
310 fxc, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, in _eval_xc()
315 fxc, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, in _eval_xc()
/dports/science/elk/elk-7.2.42/src/
H A Dlibxcf90.f901205 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
1258 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
1270 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
1299 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
1311 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
1332 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
1959 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & argument
1994 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
2031 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & argument
2127 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & argument
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/
H A Dxc_libxc.F1425 e_rho_laplace_rho(ii) = e_rho_laplace_rho(ii) + sc*v2rholapl(1)
1465 e_rho_laplace_rho(ii) = e_rho_laplace_rho(ii) + sc*v2rholapl(1)
2101 v2rhosigma(1, 1), v2rholapl(1, 1), v2rhotau(1, 1), &
2138 e_rhoa_laplace_rhoa(ii) = e_rhoa_laplace_rhoa(ii) + sc*v2rholapl(1, 1)
2139 e_rhoa_laplace_rhob(ii) = e_rhoa_laplace_rhob(ii) + sc*v2rholapl(2, 1)
2140 e_rhob_laplace_rhoa(ii) = e_rhob_laplace_rhoa(ii) + sc*v2rholapl(3, 1)
2141 e_rhob_laplace_rhob(ii) = e_rhob_laplace_rhob(ii) + sc*v2rholapl(4, 1)
2258 e_rhoa_laplace_rhoa(ii) = e_rhoa_laplace_rhoa(ii) + sc*v2rholapl(1, 1)
2259 e_rhoa_laplace_rhob(ii) = e_rhoa_laplace_rhob(ii) + sc*v2rholapl(2, 1)
2260 e_rhob_laplace_rhoa(ii) = e_rhob_laplace_rhoa(ii) + sc*v2rholapl(3, 1)
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/xc/
H A Dxc_libxc.F1425 e_rho_laplace_rho(ii) = e_rho_laplace_rho(ii) + sc*v2rholapl(1)
1465 e_rho_laplace_rho(ii) = e_rho_laplace_rho(ii) + sc*v2rholapl(1)
2100 v2rhosigma(1, 1), v2rholapl(1, 1), v2rhotau(1, 1), &
2137 e_rhoa_laplace_rhoa(ii) = e_rhoa_laplace_rhoa(ii) + sc*v2rholapl(1, 1)
2138 e_rhoa_laplace_rhob(ii) = e_rhoa_laplace_rhob(ii) + sc*v2rholapl(2, 1)
2139 e_rhob_laplace_rhoa(ii) = e_rhob_laplace_rhoa(ii) + sc*v2rholapl(3, 1)
2140 e_rhob_laplace_rhob(ii) = e_rhob_laplace_rhob(ii) + sc*v2rholapl(4, 1)
2257 e_rhoa_laplace_rhoa(ii) = e_rhoa_laplace_rhoa(ii) + sc*v2rholapl(1, 1)
2258 e_rhoa_laplace_rhob(ii) = e_rhoa_laplace_rhob(ii) + sc*v2rholapl(2, 1)
2259 e_rhob_laplace_rhoa(ii) = e_rhob_laplace_rhoa(ii) + sc*v2rholapl(3, 1)
[all …]
/dports/science/atompaw/atompaw-4.1.1.0/src/
H A Dlibxc_tools.c213 double *v2rho2, double *v2rhosigma, double *v2rholapl, double *v2rhotau, in xc_get_mgga() argument
219 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, in xc_get_mgga()
229 v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau,
/dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_exc/
H A Dmgga_xc_lp90.c102 v2rholapl[0] = -0.25103333333333333333e-3 * t33 + 0.12551666666666666667e-3 / t2 * t30; in func_unpol()
417 v2rholapl[0] = -0.25103333333333333333e-3 * t33 + 0.12551666666666666667e-3 / t2 * t30; in func_ferr()
913 …v2rholapl[0] = t219 - 0.62758333333333333333e-3 * t220 * t98 + 0.62758333333333333333e-3 * t97 * t… in func_pol()
923 v2rholapl[1] = t233 + 0.62758333333333333333e-3 * t100 * t235 + t241; in func_pol()
927 v2rholapl[2] = t219 + 0.62758333333333333333e-3 * t97 * t242 + t230; in func_pol()
932 …v2rholapl[3] = t233 - 0.62758333333333333333e-3 * t245 * t101 + 0.62758333333333333333e-3 * t100 *… in func_pol()
H A Dmgga_xc_zlp.c131 v2rholapl[0] = -0.89795416666666666667e-3 * t68 + 0.26938625000000000000e-2 * t25 * t61; in func_unpol()
477 v2rholapl[0] = -0.89795416666666666667e-3 * t68 + 0.26938625000000000000e-2 * t25 * t61; in func_ferr()
1006 …v2rholapl[0] = t269 - 0.44897708333333333333e-2 * t270 * t130 + 0.44897708333333333333e-2 * t129 *… in func_pol()
1015 v2rholapl[1] = t282 + 0.44897708333333333333e-2 * t132 * t284 + t289; in func_pol()
1019 v2rholapl[2] = t269 + 0.44897708333333333333e-2 * t129 * t290 + t279; in func_pol()
1024 …v2rholapl[3] = t282 - 0.44897708333333333333e-2 * t293 * t133 + 0.44897708333333333333e-2 * t132 *… in func_pol()
H A Dmgga_x_gdme.c126 v2rholapl[0] = t96 * t70 / 0.27e2; in func_unpol()
455 v2rholapl[0] = t94 * params->BB * t67 / 0.54e2; in func_ferr()
1093 …v2rholapl[0] = -0.2e1 / 0.27e2 * t341 - 0.2e1 / 0.27e2 * t344 * t346 + 0.5e1 / 0.54e2 * t154 * t35… in func_pol()
1101 v2rholapl[1] = -0.2e1 / 0.27e2 * t356 * t358 - 0.2e1 / 0.27e2 * t354; in func_pol()
1105 v2rholapl[2] = -0.2e1 / 0.27e2 * t344 * t362 - 0.2e1 / 0.27e2 * t341; in func_pol()
1111 …v2rholapl[3] = -0.2e1 / 0.27e2 * t354 - 0.2e1 / 0.27e2 * t356 * t367 + 0.5e1 / 0.54e2 * t161 * t37… in func_pol()
H A Dmgga_x_lta.c116 v2rholapl[0] = 0.0e0; in func_unpol()
449 v2rholapl[0] = 0.0e0; in func_ferr()
1076 v2rholapl[0] = 0.0e0; in func_pol()
1079 v2rholapl[1] = 0.0e0; in func_pol()
1082 v2rholapl[2] = 0.0e0; in func_pol()
1085 v2rholapl[3] = 0.0e0; in func_pol()
H A Dmgga_x_rlda.c153 v2rholapl[0] = -t109 * t68 / 0.4e1 - 0.3e1 / 0.16e2 * t40 * t123; in func_unpol()
581 v2rholapl[0] = -t98 * t59 / 0.2e1 - 0.3e1 / 0.8e1 * t34 * t114; in func_ferr()
1306 v2rholapl[0] = -t358 / 0.2e1 - t145 * t360 * t361 / 0.2e1 - 0.3e1 / 0.8e1 * t145 * t146 * t377; in func_pol()
1312 v2rholapl[1] = -t145 * t383 * t384 / 0.2e1 - t382 / 0.2e1; in func_pol()
1316 v2rholapl[2] = -t145 * t389 / 0.2e1 - t358 / 0.2e1; in func_pol()
1326 v2rholapl[3] = -t382 / 0.2e1 - t145 * t394 / 0.2e1 - 0.3e1 / 0.8e1 * t145 * t408; in func_pol()
H A Dmgga_c_cs.c130 …v2rholapl[0] = 0.54098000000000000000e-3 * t67 - 0.94401009999999999997e-4 * t128 - 0.685151170000… in func_unpol()
415 v2rholapl[0] = 0.0e0; in func_ferr()
1115 v2rholapl[0] = -t436 - 0.1298352e-1 * t74 * t172 - t441 - t443 - 0.1298352e-1 * t84 * t454; in func_pol()
1127 v2rholapl[1] = -t459 - 0.1298352e-1 * t74 * t179 - t464 - t466 - 0.1298352e-1 * t84 * t473; in func_pol()
1133 v2rholapl[2] = -t436 - 0.1298352e-1 * t129 * t172 - t441 - t443 - 0.1298352e-1 * t84 * t483; in func_pol()
1141 v2rholapl[3] = -t459 - 0.1298352e-1 * t129 * t179 - t464 - t466 - 0.1298352e-1 * t84 * t497; in func_pol()
H A Dmgga_x_2d_js17.c152 v2rholapl[0] = 0.0e0; in func_unpol()
572 v2rholapl[0] = 0.0e0; in func_ferr()
1318 v2rholapl[0] = 0.0e0; in func_pol()
1321 v2rholapl[1] = 0.0e0; in func_pol()
1324 v2rholapl[2] = 0.0e0; in func_pol()
1327 v2rholapl[3] = 0.0e0; in func_pol()
H A Dmgga_x_gvt4.c216 v2rholapl[0] = 0.0e0; in func_unpol()
815 v2rholapl[0] = 0.0e0; in func_ferr()
1778 v2rholapl[0] = 0.0e0; in func_pol()
1781 v2rholapl[1] = 0.0e0; in func_pol()
1784 v2rholapl[2] = 0.0e0; in func_pol()
1787 v2rholapl[3] = 0.0e0; in func_pol()
H A Dmgga_x_pkzb.c196 v2rholapl[0] = 0.0e0; in func_unpol()
685 v2rholapl[0] = 0.0e0; in func_ferr()
1581 v2rholapl[0] = 0.0e0; in func_pol()
1584 v2rholapl[1] = 0.0e0; in func_pol()
1587 v2rholapl[2] = 0.0e0; in func_pol()
1590 v2rholapl[3] = 0.0e0; in func_pol()
H A Dhyb_mgga_x_dldf.c209 v2rholapl[0] = 0.0e0; in func_unpol()
720 v2rholapl[0] = 0.0e0; in func_ferr()
1699 v2rholapl[0] = 0.0e0; in func_pol()
1702 v2rholapl[1] = 0.0e0; in func_pol()
1705 v2rholapl[2] = 0.0e0; in func_pol()
1708 v2rholapl[3] = 0.0e0; in func_pol()
H A Dmgga_xc_cc06.c199 v2rholapl[0] = t40 * t114 + t87 * t114 + t89 * t226; in func_unpol()
664 v2rholapl[0] = t37 * t111 + t84 * t111 + t86 * t223; in func_ferr()
1624 v2rholapl[0] = t230 * t308 + t232 * t778 + t749; in func_pol()
1634 v2rholapl[1] = t230 * t316 + t232 * t799 + t780; in func_pol()
1640 v2rholapl[2] = t232 * t816 + t276 * t308 + t749; in func_pol()
1647 v2rholapl[3] = t232 * t840 + t276 * t316 + t780; in func_pol()
/dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_vxc/
H A Dmgga_x_2d_prp10.c154 v2rholapl[0] = -t86 * t89 / 0.4e1; in func_unpol()
764 v2rholapl[0] = -t78 * t80 / 0.2e1; in func_ferr()
1452 v2rholapl[0] = -t125 * t127 / 0.2e1; in func_pol()
1455 v2rholapl[1] = 0.0e0; in func_pol()
1458 v2rholapl[2] = 0.0e0; in func_pol()
1465 v2rholapl[3] = -t133 * t135 / 0.2e1; in func_pol()

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