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Searched refs:d3fdraragb (Results 1 – 25 of 25) sorted by relevance

/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/dft/
H A Dfun-wignerc.c242 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in wignerc_third() local
314 d3fdraragb = 0.0; in wignerc_third()
377 ds->df2001 += factor*d3fdraragb; in wignerc_third()
419 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in wignerc_fourth() local
520 d3fdraragb = 0.0; in wignerc_fourth()
670 ds->df2001 += factor*d3fdraragb; in wignerc_fourth()
H A Dfun-b86.c224 real d3fdrarara , d3fdrararb , d3fdraraga , d3fdraragb ; in becke86_third() local
310 d3fdraragb = 0.0; in becke86_third()
365 ds->df2001 += factor*d3fdraragb; in becke86_third()
408 real d3fdrarara , d3fdrararb , d3fdraraga , d3fdraragb ; in becke86_fourth() local
534 d3fdraragb = 0.0; in becke86_fourth()
659 ds->df2001 += factor*d3fdraragb; in becke86_fourth()
H A Dfun-pbex.c205 real d3fdrarara , d3fdrararb , d3fdraraga , d3fdraragb ; in pbex_third() local
279 d3fdraragb = 0.0; in pbex_third()
334 ds->df2001 += factor*d3fdraragb; in pbex_third()
377 real d3fdrarara , d3fdrararb , d3fdraraga , d3fdraragb ; in pbex_fourth() local
492 d3fdraragb = 0.0; in pbex_fourth()
617 ds->df2001 += factor*d3fdraragb; in pbex_fourth()
H A Dfun-p86c.c494 real d3fdrararb, d3fdraraga, d3fdraragb, d3fdrbrbab, d3fdraraab, in p86c_third() local
990 d3fdraragb = -1.0*t1*t37*t39*t49*t6*t84*gradb+1.5*t1* in p86c_third()
1196 ds->df2001 += factor*d3fdraragb; in p86c_third()
H A Dfun-pw91c.c625 real d3fdrararb, d3fdraraga, d3fdraragb, d3fdrbrbab, d3fdraraab, in pw91c_third() local
1208 d3fdraragb = t193; in pw91c_third()
1290 ds->df2001 += factor*d3fdraragb; in pw91c_third()
H A Dfun-pw91nc.c610 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in pw91nc_third() local
1250 d3fdraragb = t204; in pw91nc_third()
1410 ds->df2001 += factor*d3fdraragb; in pw91nc_third()
H A Dfun-wl90c.c261 real d3fdrarara , d3fdrararb , d3fdraraga , d3fdraragb ; in wl90c_third() local
404 …d3fdraragb = -0.0150025*gradb*t[29]*t[12]*t[41]*t[42]*t[23]+t[85]+0.030005*gradb*t[29]*t[12]*t[40]… in wl90c_third()
459 ds->df2001 += factor*d3fdraragb; in wl90c_third()
503 real d3fdrarara , d3fdrararb , d3fdraraga , d3fdraragb ; in wl90c_fourth() local
860 …d3fdraragb = -0.0150025*gradb*t[29]*t[12]*t[41]*t[42]*t[23]+t[92]+0.030005*gradb*t[29]*t[12]*t[40]… in wl90c_fourth()
985 ds->df2001 += factor*d3fdraragb; in wl90c_fourth()
H A Dfun-pw92ac.c476 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in pw92ac_third() local
878 d3fdraragb = 0.004235* in pw92ac_third()
1107 ds->df2001 += factor*d3fdraragb; in pw92ac_third()
1149 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in pw92ac_fourth() local
1924 d3fdraragb = 0.00847*t104+0.004235*t1*t202; in pw92ac_fourth()
2835 ds->df2001 += factor*d3fdraragb; in pw92ac_fourth()
H A Dfun-b97-k.c1052 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in b97_k_third() local
1974 d3fdraragb = 2.0*t123*t277+t179*t264+(0.00446013216*t21* in b97_k_third()
2248 ds->df2001 += factor*d3fdraragb; in b97_k_third()
2290 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in b97_k_fourth() local
3854 d3fdraragb = 2.0*t123*t277+t179*t264+t479*t134; in b97_k_fourth()
5068 ds->df2001 += factor*d3fdraragb; in b97_k_fourth()
H A Dfun-b97.c1053 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in b97_third() local
1978 d3fdraragb = 2.0*t123*t277+t179*t264+(-0.0018808064*t21* in b97_third()
2250 ds->df2001 += factor*d3fdraragb; in b97_third()
2292 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in b97_fourth() local
3855 d3fdraragb = 2.0*t123*t277+t179*t264+t479*t134; in b97_fourth()
5069 ds->df2001 += factor*d3fdraragb; in b97_fourth()
H A Dfun-b97-d.c1055 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in b97_d_third() local
2007 d3fdraragb = 2.0*t125*t281+t183*t268+(-.007488412799999999* in b97_d_third()
2284 ds->df2001 += factor*d3fdraragb; in b97_d_third()
2326 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in b97_d_fourth() local
3944 d3fdraragb = 2.0*t125*t281+t183*t268+t485*t137; in b97_d_fourth()
5166 ds->df2001 += factor*d3fdraragb; in b97_d_fourth()
H A Dfun-b97-2.c1053 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in b97_2_third() local
1979 d3fdraragb = 2.0*t123*t277+t179*t264+(-0.00311409472* in b97_2_third()
2255 ds->df2001 += factor*d3fdraragb; in b97_2_third()
2297 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in b97_2_fourth() local
3863 d3fdraragb = 2.0*t123*t277+t179*t264+t479*t134; in b97_2_fourth()
5077 ds->df2001 += factor*d3fdraragb; in b97_2_fourth()
H A Dfun-b97-1.c1055 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in b97_1_third() local
1981 d3fdraragb = 2.0*t123*t277+t179*t264+(-0.002206069184* in b97_1_third()
2260 ds->df2001 += factor*d3fdraragb; in b97_1_third()
2302 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in b97_1_fourth() local
3870 d3fdraragb = 2.0*t123*t277+t179*t264+t479*t134; in b97_1_fourth()
5087 ds->df2001 += factor*d3fdraragb; in b97_1_fourth()
H A Dfun-1-4.c1206 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in f14_third() local
2267 d3fdraragb = 2.0*t139*t311+t211*t298+(-.006377381119999998* in f14_third()
2611 ds->df2001 += factor*d3fdraragb; in f14_third()
2653 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in f14_fourth() local
4452 d3fdraragb = 2.0*t139*t311+t211*t298+t519*t151; in f14_fourth()
5874 ds->df2001 += factor*d3fdraragb; in f14_fourth()
H A Dfun-hcth120.c1194 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in hcth120_third() local
2224 d3fdraragb = 2.0*t137*t307+t207*t294+(-0.0111361536*t21* in hcth120_third()
2557 ds->df2001 += factor*d3fdraragb; in hcth120_third()
2599 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in hcth120_fourth() local
4338 d3fdraragb = 2.0*t137*t307+t207*t294+t513*t148; in hcth120_fourth()
5728 ds->df2001 += factor*d3fdraragb; in hcth120_fourth()
H A Dfun-hcth407.c1194 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in hcth407_third() local
2223 d3fdraragb = 2.0*t137*t307+t207*t294+(-0.0083232864*t21* in hcth407_third()
2557 ds->df2001 += factor*d3fdraragb; in hcth407_third()
2599 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in hcth407_fourth() local
4336 d3fdraragb = 2.0*t137*t307+t207*t294+t513*t148; in hcth407_fourth()
5730 ds->df2001 += factor*d3fdraragb; in hcth407_fourth()
H A Dfun-hcth407p.c1198 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in hcth407p_third() local
2224 d3fdraragb = 2.0*t137*t307+t207*t294+(-0.004611904*t21* in hcth407p_third()
2554 ds->df2001 += factor*d3fdraragb; in hcth407p_third()
2596 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in hcth407p_fourth() local
4331 d3fdraragb = 2.0*t137*t307+t207*t294+t513*t148; in hcth407p_fourth()
5726 ds->df2001 += factor*d3fdraragb; in hcth407p_fourth()
H A Dfun-hcth93.c1200 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in hcth93_third() local
2231 d3fdraragb = 2.0*t137*t307+t207*t294+(-0.00524334624* in hcth93_third()
2569 ds->df2001 += factor*d3fdraragb; in hcth93_third()
2611 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in hcth93_fourth() local
4354 d3fdraragb = 2.0*t137*t307+t207*t294+t513*t148; in hcth93_fourth()
5760 ds->df2001 += factor*d3fdraragb; in hcth93_fourth()
H A Dfun-hcth147.c1191 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in hcth147_third() local
2221 d3fdraragb = 2.0*t137*t307+t207*t294+(-0.0124596032*t21* in hcth147_third()
2553 ds->df2001 += factor*d3fdraragb; in hcth147_third()
2595 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in hcth147_fourth() local
4333 d3fdraragb = 2.0*t137*t307+t207*t294+t513*t148; in hcth147_fourth()
5726 ds->df2001 += factor*d3fdraragb; in hcth147_fourth()
H A Dfun-hcth93m.c1194 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in hcth93m_third() local
2221 d3fdraragb = 2.0*t137*t307+t207*t294+(-0.00654831232* in hcth93m_third()
2555 ds->df2001 += factor*d3fdraragb; in hcth93m_third()
2597 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in hcth93m_fourth() local
4336 d3fdraragb = 2.0*t137*t307+t207*t294+t513*t148; in hcth93m_fourth()
5738 ds->df2001 += factor*d3fdraragb; in hcth93m_fourth()
H A Dfun-b97-3.c1398 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in b97_3_third() local
2674 d3fdraragb = 2.0* in b97_3_third()
3320 ds->df2001 += factor*d3fdraragb; in b97_3_third()
3362 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in b97_3_fourth() local
5680 d3fdraragb = 2.0*t139*t311+t211*t298+t519*t151; in b97_3_fourth()
8084 ds->df2001 += factor*d3fdraragb; in b97_3_fourth()
H A Dfun-pw92c.c1234 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in pw92c_third() local
2978 d3fdraragb = t4*(0.003188484444444*t109*t14*t17*t35*(2.656434474616293* in pw92c_third()
4143 ds->df2001 += factor*d3fdraragb; in pw92c_third()
/dports/science/ergo/ergo-3.8/source/dft/
H A Dfun-p86c.c484 real d3fdrararb, d3fdraraga, d3fdraragb, d3fdrbrbab, d3fdraraab, in p86c_third() local
974 d3fdraragb = -1.0*t1*t37*t39*t49*t6*t84*gradb+1.5*t1* in p86c_third()
1179 ds->df2001 += factor*d3fdraragb; in p86c_third()
H A Dfun-pw91c.c619 real d3fdrararb, d3fdraraga, d3fdraragb, d3fdrbrbab, d3fdraraab, in pw91c_third() local
1186 d3fdraragb = t193; in pw91c_third()
1267 ds->df2001 += factor*d3fdraragb; in pw91c_third()
H A Dfun-pw92c.c1230 real d3fdrarara, d3fdrararb, d3fdraraga, d3fdraragb, d3fdraraab, in pw92c_third() local
2974 d3fdraragb = t4*(0.003188484444444*t109*t14*t17*t35*(2.656434474616293* in pw92c_third()
4139 ds->df2001 += factor*d3fdraragb; in pw92c_third()