Home
last modified time | relevance | path

Searched refs:d3fdrararb (Results 1 – 25 of 27) sorted by relevance

12

/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/dft/
H A Dfun-wignerc.c242 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in wignerc_third() local
309 d3fdrararb = t22-0.78688*rhob*t15*t7-0.39344*rhoa*t15* in wignerc_third()
375 ds->df2100 += factor*d3fdrararb; in wignerc_third()
419 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in wignerc_fourth() local
515 d3fdrararb = t27-0.78688*rhob*t15*t7-0.39344*rhoa*t15* in wignerc_fourth()
668 ds->df2100 += factor*d3fdrararb; in wignerc_fourth()
H A Dfun-pz81.c232 real d3fdrarara, d3fdrararb, d3fdrarbrb, d3fdrbrbrb; in pz81a_third() local
335 …d3fdrararb = t[1]*(t[14]*t[7]*(1.333333333333333*t[32]*(t[92]+2.0*t[55])-0.2962962962963*t[36]*t[5… in pz81a_third()
345 ds->df2100 += factor*d3fdrararb; in pz81a_third()
492 real d3fdrarara, d3fdrararb, d3fdrarbrb, d3fdrbrbrb; in pz81b_third() local
590 …d3fdrararb = t[1]*(t[13]*t[7]*(1.333333333333333*t[29]*(t[87]+2.0*t[51])-0.2962962962963*t[33]*t[5… in pz81b_third()
600 ds->df2100 += factor*d3fdrararb; in pz81b_third()
H A Dfun-b86.c224 real d3fdrarara , d3fdrararb , d3fdraraga , d3fdraragb ; in becke86_third() local
308 d3fdrararb = 0.0; in becke86_third()
363 ds->df2100 += factor*d3fdrararb; in becke86_third()
408 real d3fdrarara , d3fdrararb , d3fdraraga , d3fdraragb ; in becke86_fourth() local
532 d3fdrararb = 0.0; in becke86_fourth()
657 ds->df2100 += factor*d3fdrararb; in becke86_fourth()
H A Dfun-pbex.c205 real d3fdrarara , d3fdrararb , d3fdraraga , d3fdraragb ; in pbex_third() local
277 d3fdrararb = 0.0; in pbex_third()
332 ds->df2100 += factor*d3fdrararb; in pbex_third()
377 real d3fdrarara , d3fdrararb , d3fdraraga , d3fdraragb ; in pbex_fourth() local
490 d3fdrararb = 0.0; in pbex_fourth()
615 ds->df2100 += factor*d3fdrararb; in pbex_fourth()
H A Dfun-p86c.c494 real d3fdrararb, d3fdraraga, d3fdraragb, d3fdrbrbab, d3fdraraab, in p86c_third() local
959 d3fdrararb = 1.5*t1*t37*t39*t4*t48*t6*t73*t96-0.5*t1* in p86c_third()
1204 ds->df2100 += factor*d3fdrararb; in p86c_third()
H A Dfun-pw91c.c625 real d3fdrararb, d3fdraraga, d3fdraragb, d3fdrbrbab, d3fdraraab, in pw91c_third() local
1206 d3fdrararb = t190; in pw91c_third()
1298 ds->df2100 += factor*d3fdrararb; in pw91c_third()
H A Dfun-pw91nc.c610 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in pw91nc_third() local
1248 d3fdrararb = t201; in pw91nc_third()
1408 ds->df2100 += factor*d3fdrararb; in pw91nc_third()
H A Dfun-wl90c.c261 real d3fdrarara , d3fdrararb , d3fdraraga , d3fdraragb ; in wl90c_third() local
402 …d3fdrararb = -1.0*t[14]*t[18]*t[19]*t[44]*t[9]+0.5*t[14]*t[18]*t[22]*t[28]*t[41]*t[9]+2.0*t[18]*t[… in wl90c_third()
457 ds->df2100 += factor*d3fdrararb; in wl90c_third()
503 real d3fdrarara , d3fdrararb , d3fdraraga , d3fdraragb ; in wl90c_fourth() local
858 …d3fdrararb = -1.0*t[14]*t[18]*t[19]*t[44]*t[9]+0.5*t[14]*t[18]*t[22]*t[28]*t[41]*t[9]+2.0*t[18]*t[… in wl90c_fourth()
983 ds->df2100 += factor*d3fdrararb; in wl90c_fourth()
H A Dfun-pw92ac.c476 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in pw92ac_third() local
826 d3fdrararb = 0.004235*t1*(t29*t30*t6*(4.0*t70*t8*gradab- in pw92ac_third()
1105 ds->df2100 += factor*d3fdrararb; in pw92ac_third()
1149 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in pw92ac_fourth() local
1922 d3fdrararb = t188+0.004235*t82+0.004235*t1*t187; in pw92ac_fourth()
2833 ds->df2100 += factor*d3fdrararb; in pw92ac_fourth()
H A Dfun-b97-k.c1052 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in b97_k_third() local
1908 d3fdrararb = t55*(t56*(0.043374323531126*t67*t1*t2*t3* in b97_k_third()
2246 ds->df2100 += factor*d3fdrararb; in b97_k_third()
2290 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in b97_k_fourth() local
3844 d3fdrararb = t55*t472+2.0*t123*t271+2.0*t125*t270+t167* in b97_k_fourth()
5066 ds->df2100 += factor*d3fdrararb; in b97_k_fourth()
H A Dfun-b97.c1053 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in b97_third() local
1912 d3fdrararb = t55*(t56*(.0433743235311261*t67*t1*t2*t3* in b97_third()
2248 ds->df2100 += factor*d3fdrararb; in b97_third()
2292 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in b97_fourth() local
3845 d3fdrararb = t55*t472+2.0*t123*t271+2.0*t125*t270+t167* in b97_fourth()
5067 ds->df2100 += factor*d3fdrararb; in b97_fourth()
H A Dfun-b97-d.c1055 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in b97_d_third() local
1939 d3fdrararb = t57*(t58*(-.5848223397455204*t70*t251*t75* in b97_d_third()
2282 ds->df2100 += factor*d3fdrararb; in b97_d_third()
2326 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in b97_d_fourth() local
3934 d3fdrararb = t57*t478+2.0*t125*t275+2.0*t127*t274+t171* in b97_d_fourth()
5164 ds->df2100 += factor*d3fdrararb; in b97_d_fourth()
H A Dfun-b97-2.c1053 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in b97_2_third() local
1912 d3fdrararb = t55*(t56*(.0433743235311261*t67*t1*t2*t3* in b97_2_third()
2253 ds->df2100 += factor*d3fdrararb; in b97_2_third()
2297 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in b97_2_fourth() local
3853 d3fdrararb = t55*t472+2.0*t123*t271+2.0*t125*t270+t167* in b97_2_fourth()
5075 ds->df2100 += factor*d3fdrararb; in b97_2_fourth()
H A Dfun-b97-1.c1055 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in b97_1_third() local
1914 d3fdrararb = t55*(t56*(.0433743235311261*t67*t1*t2*t3* in b97_1_third()
2258 ds->df2100 += factor*d3fdrararb; in b97_1_third()
2302 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in b97_1_fourth() local
3860 d3fdrararb = t55*t472+2.0*t123*t271+2.0*t125*t270+t167* in b97_1_fourth()
5085 ds->df2100 += factor*d3fdrararb; in b97_1_fourth()
H A Dfun-1-4.c1206 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in f14_third() local
2190 d3fdrararb = t71*(t72*(.01975178970256521*(t461+t460+ in f14_third()
2609 ds->df2100 += factor*d3fdrararb; in f14_third()
2653 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in f14_fourth() local
4442 d3fdrararb = t71*t512+2.0*t139*t305+2.0*t141*t304+t195* in f14_fourth()
5872 ds->df2100 += factor*d3fdrararb; in f14_fourth()
H A Dfun-hcth120.c1194 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in hcth120_third() local
2149 d3fdrararb = t69*(t70*(80.0*t127*t273*t81*t90*t99+8.0* in hcth120_third()
2555 ds->df2100 += factor*d3fdrararb; in hcth120_third()
2599 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in hcth120_fourth() local
4328 d3fdrararb = t69*t506+2.0*t137*t301+2.0*t139*t300+t191* in hcth120_fourth()
5726 ds->df2100 += factor*d3fdrararb; in hcth120_fourth()
H A Dfun-hcth407.c1194 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in hcth407_third() local
2148 d3fdrararb = t69*(t70*(80.0*t127*t273*t81*t90*t99+8.0* in hcth407_third()
2555 ds->df2100 += factor*d3fdrararb; in hcth407_third()
2599 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in hcth407_fourth() local
4326 d3fdrararb = t69*t506+2.0*t137*t301+2.0*t139*t300+t191* in hcth407_fourth()
5728 ds->df2100 += factor*d3fdrararb; in hcth407_fourth()
H A Dfun-hcth407p.c1198 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in hcth407p_third() local
2149 d3fdrararb = t69*(t70*(80.0*t127*t273*t81*t90*t99+8.0* in hcth407p_third()
2552 ds->df2100 += factor*d3fdrararb; in hcth407p_third()
2596 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in hcth407p_fourth() local
4321 d3fdrararb = t69*t506+2.0*t137*t301+2.0*t139*t300+t191* in hcth407p_fourth()
5724 ds->df2100 += factor*d3fdrararb; in hcth407p_fourth()
H A Dfun-hcth93.c1200 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in hcth93_third() local
2155 d3fdrararb = t69*(t70*(80.0*t127*t273*t81*t90*t99+8.0* in hcth93_third()
2567 ds->df2100 += factor*d3fdrararb; in hcth93_third()
2611 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in hcth93_fourth() local
4344 d3fdrararb = t69*t506+2.0*t137*t301+2.0*t139*t300+t191* in hcth93_fourth()
5758 ds->df2100 += factor*d3fdrararb; in hcth93_fourth()
H A Dfun-hcth147.c1191 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in hcth147_third() local
2145 d3fdrararb = t69*(t70*(80.0*t127*t273*t81*t90*t99+8.0* in hcth147_third()
2551 ds->df2100 += factor*d3fdrararb; in hcth147_third()
2595 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in hcth147_fourth() local
4323 d3fdrararb = t69*t506+2.0*t137*t301+2.0*t139*t300+t191* in hcth147_fourth()
5724 ds->df2100 += factor*d3fdrararb; in hcth147_fourth()
H A Dfun-hcth93m.c1194 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in hcth93m_third() local
2145 d3fdrararb = t69*(t70*(80.0*t127*t273*t81*t90*t99+8.0* in hcth93m_third()
2553 ds->df2100 += factor*d3fdrararb; in hcth93m_third()
2597 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in hcth93m_fourth() local
4326 d3fdrararb = t69*t506+2.0*t137*t301+2.0*t139*t300+t191* in hcth93m_fourth()
5736 ds->df2100 += factor*d3fdrararb; in hcth93m_fourth()
H A Dfun-b97-3.c1398 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in b97_3_third() local
2555 d3fdrararb = t71*(t72*(0.019751789702565*(t461+t460+t434- in b97_3_third()
3318 ds->df2100 += factor*d3fdrararb; in b97_3_third()
3362 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in b97_3_fourth() local
5670 d3fdrararb = t71*t512+2.0*t139*t305+2.0*t141*t304+t195* in b97_3_fourth()
8082 ds->df2100 += factor*d3fdrararb; in b97_3_fourth()
/dports/science/ergo/ergo-3.8/source/dft/
H A Dfun-pz81.c227 real d3fdrarara, d3fdrararb, d3fdrarbrb, d3fdrbrbrb; in pz81a_third() local
330 …d3fdrararb = t[1]*(t[14]*t[7]*(1.333333333333333*t[32]*(t[92]+2.0*t[55])-0.2962962962963*t[36]*t[5… in pz81a_third()
340 ds->df2100 += factor*d3fdrararb; in pz81a_third()
487 real d3fdrarara, d3fdrararb, d3fdrarbrb, d3fdrbrbrb; in pz81b_third() local
585 …d3fdrararb = t[1]*(t[13]*t[7]*(1.333333333333333*t[29]*(t[87]+2.0*t[51])-0.2962962962963*t[33]*t[5… in pz81b_third()
595 ds->df2100 += factor*d3fdrararb; in pz81b_third()
H A Dfun-p86c.c484 real d3fdrararb, d3fdraraga, d3fdraragb, d3fdrbrbab, d3fdraraab, in p86c_third() local
943 d3fdrararb = 1.5*t1*t37*t39*t4*t48*t6*t73*t96-0.5*t1* in p86c_third()
1187 ds->df2100 += factor*d3fdrararb; in p86c_third()
H A Dfun-pw91c.c619 real d3fdrararb, d3fdraraga, d3fdraragb, d3fdrbrbab, d3fdraraab, in pw91c_third() local
1184 d3fdrararb = t190; in pw91c_third()
1275 ds->df2100 += factor*d3fdrararb; in pw91c_third()

12