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Searched refs:d3fdgagagb (Results 1 – 25 of 25) sorted by relevance

/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/dft/
H A Dfun-wignerc.c247 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in wignerc_third() local
341 d3fdgagagb = 0.0; in wignerc_third()
400 ds->df0021 += factor*d3fdgagagb; in wignerc_third()
424 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in wignerc_fourth() local
547 d3fdgagagb = 0.0; in wignerc_fourth()
693 ds->df0021 += factor*d3fdgagagb; in wignerc_fourth()
H A Dfun-b86.c230 real d3fdrbabab , d3fdgagaga , d3fdgagagb , d3fdgagaab ; in becke86_third() local
333 d3fdgagagb = 0.0; in becke86_third()
388 ds->df0021 += factor*d3fdgagagb; in becke86_third()
414 real d3fdrbabab , d3fdgagaga , d3fdgagagb , d3fdgagaab ; in becke86_fourth() local
557 d3fdgagagb = 0.0; in becke86_fourth()
682 ds->df0021 += factor*d3fdgagagb; in becke86_fourth()
H A Dfun-pbex.c211 real d3fdrbabab , d3fdgagaga , d3fdgagagb , d3fdgagaab ; in pbex_third() local
302 d3fdgagagb = 0.0; in pbex_third()
357 ds->df0021 += factor*d3fdgagagb; in pbex_third()
383 real d3fdrbabab , d3fdgagaga , d3fdgagagb , d3fdgagaab ; in pbex_fourth() local
515 d3fdgagagb = 0.0; in pbex_fourth()
640 ds->df0021 += factor*d3fdgagagb; in pbex_fourth()
H A Dfun-p86c.c498 d3fdragagb, d3fdrbgagb, d3fdgagagb, d3fdgagbgb, d3fdgbgbgb; in p86c_third() local
1161 d3fdgagagb = 1.354235801286248E-6*t1*t22*t2*gradb*t263* in p86c_third()
1215 ds->df0021 += factor*d3fdgagagb; in p86c_third()
H A Dfun-pw91c.c629 d3fdragagb, d3fdrbgagb, d3fdgagagb, d3fdgagbgb, d3fdgbgbgb; in pw91c_third() local
1236 d3fdgagagb = t4*(5000.0*t1*t100*t143*t20*t25*t48*gradb- in pw91c_third()
1309 ds->df0021 += factor*d3fdgagagb; in pw91c_third()
H A Dfun-pw91nc.c615 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in pw91nc_third() local
1282 d3fdgagagb = t4*(5000.0*t1*t143*t20*t25*t35*t95*gradb- in pw91nc_third()
1433 ds->df0021 += factor*d3fdgagagb; in pw91nc_third()
H A Dfun-wl90c.c267 real d3fdrbabab , d3fdgagaga , d3fdgagagb , d3fdgagaab ; in wl90c_third() local
427 …d3fdgagagb = t[65]+0.18003*t[15]*gradb*t[103]*t[12]*t[5]*t[23]+t[64]+0.054009*t[15]*t[60]*t[11]*t[… in wl90c_third()
482 ds->df0021 += factor*d3fdgagagb; in wl90c_third()
509 real d3fdrbabab , d3fdgagaga , d3fdgagagb , d3fdgagaab ; in wl90c_fourth() local
883 …d3fdgagagb = t[65]+0.18003*t[15]*gradb*t[166]*t[12]*t[5]*t[23]+t[64]+0.054009*t[15]*t[60]*t[11]*t[… in wl90c_fourth()
1008 ds->df0021 += factor*d3fdgagagb; in wl90c_fourth()
H A Dfun-pw92ac.c481 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in pw92ac_third() local
1071 d3fdgagagb = 0.0; in pw92ac_third()
1130 ds->df0021 += factor*d3fdgagagb; in pw92ac_third()
1154 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in pw92ac_fourth() local
1950 d3fdgagagb = 0.0; in pw92ac_fourth()
2858 ds->df0021 += factor*d3fdgagagb; in pw92ac_fourth()
H A Dfun-b97-k.c1057 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in b97_k_third() local
2196 d3fdgagagb = (9.122997599999999E-4*gradb*t22*t53*t49- in b97_k_third()
2271 ds->df0021 += factor*d3fdgagagb; in b97_k_third()
2295 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in b97_k_fourth() local
3912 d3fdgagagb = t554*t134; in b97_k_fourth()
5091 ds->df0021 += factor*d3fdgagagb; in b97_k_fourth()
H A Dfun-b97.c1058 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in b97_third() local
2198 d3fdgagagb = (- in b97_third()
2273 ds->df0021 += factor*d3fdgagagb; in b97_third()
2297 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in b97_fourth() local
3913 d3fdgagagb = t554*t134; in b97_fourth()
5092 ds->df0021 += factor*d3fdgagagb; in b97_fourth()
H A Dfun-b97-d.c1060 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in b97_d_third() local
2232 d3fdgagagb = (-0.0015317208*gradb*t23*t55*t51+2.8593E-5* in b97_d_third()
2307 ds->df0021 += factor*d3fdgagagb; in b97_d_third()
2331 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in b97_d_fourth() local
4002 d3fdgagagb = t562*t137; in b97_d_fourth()
5189 ds->df0021 += factor*d3fdgagagb; in b97_d_fourth()
H A Dfun-b97-2.c1058 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in b97_2_third() local
2202 d3fdgagagb = (- in b97_2_third()
2278 ds->df0021 += factor*d3fdgagagb; in b97_2_third()
2302 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in b97_2_fourth() local
3921 d3fdgagagb = t554*t134; in b97_2_fourth()
5100 ds->df0021 += factor*d3fdgagagb; in b97_2_fourth()
H A Dfun-b97-1.c1060 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in b97_1_third() local
2208 d3fdgagagb = (-4.51241424e-4*gradb*t22*t53*t49+9.807830784000001e-6* in b97_1_third()
2283 ds->df0021 += factor*d3fdgagagb; in b97_1_third()
2307 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in b97_1_fourth() local
3928 d3fdgagagb = t554*t134; in b97_1_fourth()
5110 ds->df0021 += factor*d3fdgagagb; in b97_1_fourth()
H A Dfun-1-4.c1211 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in f14_third() local
2548 d3fdgagagb = (- in f14_third()
2634 ds->df0021 += factor*d3fdgagagb; in f14_third()
2658 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in f14_fourth() local
4510 d3fdgagagb = t598*t151; in f14_fourth()
5897 ds->df0021 += factor*d3fdgagagb; in f14_fourth()
H A Dfun-hcth120.c1199 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in hcth120_third() local
2495 d3fdgagagb = (-0.0022778496*gradb*t22*t67*t59+7.563792960000001e-5* in hcth120_third()
2580 ds->df0021 += factor*d3fdgagagb; in hcth120_third()
2604 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in hcth120_fourth() local
4396 d3fdgagagb = t590*t148; in hcth120_fourth()
5751 ds->df0021 += factor*d3fdgagagb; in hcth120_fourth()
H A Dfun-hcth407.c1199 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in hcth407_third() local
2495 d3fdgagagb = (-0.0017024904*gradb*t22*t67*t59+9.029996640000002e-5* in hcth407_third()
2580 ds->df0021 += factor*d3fdgagagb; in hcth407_third()
2604 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in hcth407_fourth() local
4394 d3fdgagagb = t590*t148; in hcth407_fourth()
5753 ds->df0021 += factor*d3fdgagagb; in hcth407_fourth()
H A Dfun-hcth407p.c1203 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in hcth407p_third() local
2493 d3fdgagagb = (- in hcth407p_third()
2577 ds->df0021 += factor*d3fdgagagb; in hcth407p_third()
2601 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in hcth407p_fourth() local
4389 d3fdgagagb = t590*t148; in hcth407p_fourth()
5749 ds->df0021 += factor*d3fdgagagb; in hcth407p_fourth()
H A Dfun-hcth93.c1205 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in hcth93_third() local
2507 d3fdgagagb = (-0.00107250264*gradb*t22*t67*t59+3.187373328e-5* in hcth93_third()
2592 ds->df0021 += factor*d3fdgagagb; in hcth93_third()
2616 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in hcth93_fourth() local
4412 d3fdgagagb = t590*t148; in hcth93_fourth()
5783 ds->df0021 += factor*d3fdgagagb; in hcth93_fourth()
H A Dfun-hcth147.c1196 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in hcth147_third() local
2492 d3fdgagagb = (-0.0025485552*gradb*t22*t67*t59+9.747717120000001e-5* in hcth147_third()
2576 ds->df0021 += factor*d3fdgagagb; in hcth147_third()
2600 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in hcth147_fourth() local
4391 d3fdgagagb = t590*t148; in hcth147_fourth()
5749 ds->df0021 += factor*d3fdgagagb; in hcth147_fourth()
H A Dfun-hcth93m.c1199 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in hcth93m_third() local
2493 d3fdgagagb = (- in hcth93m_third()
2578 ds->df0021 += factor*d3fdgagagb; in hcth93m_third()
2602 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in hcth93m_fourth() local
4394 d3fdgagagb = t590*t148; in hcth93m_fourth()
5761 ds->df0021 += factor*d3fdgagagb; in hcth93m_fourth()
H A Dfun-b97-3.c1403 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in b97_3_third() local
3210 d3fdgagagb = (7.2000000000000002E-5*ccab[2]*gradb*t23* in b97_3_third()
3343 ds->df0021 += factor*d3fdgagagb; in b97_3_third()
3367 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in b97_3_fourth() local
5738 d3fdgagagb = t598*t151; in b97_3_fourth()
8107 ds->df0021 += factor*d3fdgagagb; in b97_3_fourth()
H A Dfun-pw92c.c1239 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in pw92c_third() local
4004 d3fdgagagb = t4*(-108.5069444444444*t1*t27*t3*t33*t515* in pw92c_third()
4166 ds->df0021 += factor*d3fdgagagb; in pw92c_third()
/dports/science/ergo/ergo-3.8/source/dft/
H A Dfun-p86c.c488 d3fdragagb, d3fdrbgagb, d3fdgagagb, d3fdgagbgb, d3fdgbgbgb; in p86c_third() local
1144 d3fdgagagb = 1.354235801286248E-6*t1*t22*t2*gradb*t263* in p86c_third()
1198 ds->df0021 += factor*d3fdgagagb; in p86c_third()
H A Dfun-pw91c.c623 d3fdragagb, d3fdrbgagb, d3fdgagagb, d3fdgagbgb, d3fdgbgbgb; in pw91c_third() local
1213 d3fdgagagb = t4*(5000.0*t1*t100*t143*t20*t25*t48*gradb- in pw91c_third()
1286 ds->df0021 += factor*d3fdgagagb; in pw91c_third()
H A Dfun-pw92c.c1235 d3fdgagaga, d3fdgagagb, d3fdgagaab, d3fdgagbgb, d3fdgagbab, in pw92c_third() local
4000 d3fdgagagb = t4*(-108.5069444444444*t1*t27*t3*t33*t515* in pw92c_third()
4162 ds->df0021 += factor*d3fdgagagb; in pw92c_third()