/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/dft/ |
H A D | fun-wignerc.c | 162 d2fdgbgb, d2fdgbgab, d2fdgabgab; in wignerc_second() local 207 d2fdgbgab = 0.0; in wignerc_second() 230 ds->df00011+= factor*d2fdgbgab; in wignerc_second() 241 d2fdgbgb, d2fdgbgab, d2fdgabgab; in wignerc_third() local 305 d2fdgbgab = 0.0; in wignerc_third() 371 ds->df00011+= factor*d2fdgbgab; in wignerc_third() 418 d2fdgbgb, d2fdgbgab, d2fdgabgab; in wignerc_fourth() local 511 d2fdgbgab = 0.0; in wignerc_fourth() 664 ds->df00011+= factor*d2fdgbgab; in wignerc_fourth()
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H A D | fun-pw91nc.c | 305 d2fdgbgb, d2fdgbgab, d2fdgabgab; in pw91nc_second() local 564 d2fdgbgab = t4*(833.3333333333334*t104*t20*t25*t3*t35* in pw91nc_second() 598 ds->df00011+= factor*d2fdgbgab; in pw91nc_second() 609 d2fdgbgb, d2fdgbgab, d2fdgabgab; in pw91nc_third() local 1245 d2fdgbgab = t4*(t181+t177+t176+t175); in pw91nc_third() 1404 ds->df00011+= factor*d2fdgbgab; in pw91nc_third()
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H A D | fun-p86c.c | 248 d2fdragab,d2fdrbgab, d2fdgagb, d2fdgagab, d2fdgbgab, d2fdgabgab; in p86c_second() local 458 d2fdgbgab = 4.514119337620827E-7*t1*t22*gradb*t105*t13* in p86c_second() 483 ds->df00011+= factor*d2fdgbgab; in p86c_second() 493 d2fdragab,d2fdrbgab, d2fdgagb, d2fdgagab, d2fdgbgab, d2fdgabgab; in p86c_third() local 956 d2fdgbgab = t141+t140; in p86c_third()
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H A D | fun-pw91c.c | 312 d2fdragab,d2fdrbgab, d2fdgagb, d2fdgagab, d2fdgbgab, d2fdgabgab; in pw91c_second() local 580 d2fdgbgab = t4*(833.3333333333334*t108*t20*t25*t3*t48* in pw91c_second() 614 ds->df00011+= factor*d2fdgbgab; in pw91c_second() 624 d2fdragab,d2fdrbgab, d2fdgagb, d2fdgagab, d2fdgbgab, d2fdgabgab; in pw91c_third() local 1196 d2fdgbgab = t4*(0.02550787555556*t7*t10*t58*(t175+t174- in pw91c_third()
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H A D | fun-pbec.c | 442 d2fdgbgb, d2fdgbgab, d2fdgabgab; in pbec_second() local 1114 d2fdgbgab = .0040078715083799*t8*t11*t50*t32*t111*(.7443685075970145* in pbec_second() 1146 ds->df00011+= factor*d2fdgbgab; in pbec_second()
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H A D | fun-pw92ac.c | 235 d2fdgbgb, d2fdgbgab, d2fdgabgab; in pw92ac_second() local 441 d2fdgbgab = 0.0; in pw92ac_second() 464 ds->df00011+= factor*d2fdgbgab; in pw92ac_second() 475 d2fdgbgb, d2fdgbgab, d2fdgabgab; in pw92ac_third() local 800 d2fdgbgab = 0.0; in pw92ac_third() 1101 ds->df00011+= factor*d2fdgbgab; in pw92ac_third() 1148 d2fdgbgb, d2fdgbgab, d2fdgabgab; in pw92ac_fourth() local 1919 d2fdgbgab = 0.0; in pw92ac_fourth() 2829 ds->df00011+= factor*d2fdgbgab; in pw92ac_fourth()
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H A D | fun-b97-k.c | 505 d2fdgbgb, d2fdgbgab, d2fdgabgab; in b97_k_second() local 1017 d2fdgbgab = 0.0; in b97_k_second() 1040 ds->df00011+= factor*d2fdgbgab; in b97_k_second() 1051 d2fdgbgb, d2fdgbgab, d2fdgabgab; in b97_k_third() local 1839 d2fdgbgab = 0.0; in b97_k_third() 2242 ds->df00011+= factor*d2fdgbgab; in b97_k_third() 2289 d2fdgbgb, d2fdgbgab, d2fdgabgab; in b97_k_fourth() local 3825 d2fdgbgab = 0.0; in b97_k_fourth() 5062 ds->df00011+= factor*d2fdgbgab; in b97_k_fourth()
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H A D | fun-b97.c | 505 d2fdgbgb, d2fdgbgab, d2fdgabgab; in b97_second() local 1018 d2fdgbgab = 0.0; in b97_second() 1041 ds->df00011+= factor*d2fdgbgab; in b97_second() 1052 d2fdgbgb, d2fdgbgab, d2fdgabgab; in b97_third() local 1842 d2fdgbgab = 0.0; in b97_third() 2244 ds->df00011+= factor*d2fdgbgab; in b97_third() 2291 d2fdgbgb, d2fdgbgab, d2fdgabgab; in b97_fourth() local 3826 d2fdgbgab = 0.0; in b97_fourth() 5063 ds->df00011+= factor*d2fdgbgab; in b97_fourth()
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H A D | fun-b97-d.c | 501 d2fdgbgb, d2fdgbgab, d2fdgabgab; in b97_d_second() local 1020 d2fdgbgab = 0.0; in b97_d_second() 1043 ds->df00011+= factor*d2fdgbgab; in b97_d_second() 1054 d2fdgbgb, d2fdgbgab, d2fdgabgab; in b97_d_third() local 1869 d2fdgbgab = 0.0; in b97_d_third() 2278 ds->df00011+= factor*d2fdgbgab; in b97_d_third() 2325 d2fdgbgb, d2fdgbgab, d2fdgabgab; in b97_d_fourth() local 3914 d2fdgbgab = 0.0; in b97_d_fourth() 5160 ds->df00011+= factor*d2fdgbgab; in b97_d_fourth()
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H A D | fun-b97-2.c | 506 d2fdgbgb, d2fdgbgab, d2fdgabgab; in b97_2_second() local 1018 d2fdgbgab = 0.0; in b97_2_second() 1041 ds->df00011+= factor*d2fdgbgab; in b97_2_second() 1052 d2fdgbgb, d2fdgbgab, d2fdgabgab; in b97_2_third() local 1842 d2fdgbgab = 0.0; in b97_2_third() 2249 ds->df00011+= factor*d2fdgbgab; in b97_2_third() 2296 d2fdgbgb, d2fdgbgab, d2fdgabgab; in b97_2_fourth() local 3834 d2fdgbgab = 0.0; in b97_2_fourth() 5071 ds->df00011+= factor*d2fdgbgab; in b97_2_fourth()
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H A D | fun-b97-1.c | 507 d2fdgbgb, d2fdgbgab, d2fdgabgab; in b97_1_second() local 1020 d2fdgbgab = 0.0; in b97_1_second() 1043 ds->df00011+= factor*d2fdgbgab; in b97_1_second() 1054 d2fdgbgb, d2fdgbgab, d2fdgabgab; in b97_1_third() local 1844 d2fdgbgab = 0.0; in b97_1_third() 2254 ds->df00011+= factor*d2fdgbgab; in b97_1_third() 2301 d2fdgbgb, d2fdgbgab, d2fdgabgab; in b97_1_fourth() local 3841 d2fdgbgab = 0.0; in b97_1_fourth() 5081 ds->df00011+= factor*d2fdgbgab; in b97_1_fourth()
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H A D | fun-1-4.c | 562 d2fdgbgb, d2fdgbgab, d2fdgabgab; in f14_second() local 1171 d2fdgbgab = 0.0; in f14_second() 1194 ds->df00011+= factor*d2fdgbgab; in f14_second() 1205 d2fdgbgb, d2fdgbgab, d2fdgabgab; in f14_third() local 2113 d2fdgbgab = 0.0; in f14_third() 2605 ds->df00011+= factor*d2fdgbgab; in f14_third() 2652 d2fdgbgb, d2fdgbgab, d2fdgabgab; in f14_fourth() local 4422 d2fdgbgab = 0.0; in f14_fourth() 5868 ds->df00011+= factor*d2fdgbgab; in f14_fourth()
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H A D | fun-hcth120.c | 567 d2fdgbgb, d2fdgbgab, d2fdgabgab; in hcth120_second() local 1159 d2fdgbgab = 0.0; in hcth120_second() 1182 ds->df00011+= factor*d2fdgbgab; in hcth120_second() 1193 d2fdgbgb, d2fdgbgab, d2fdgabgab; in hcth120_third() local 2074 d2fdgbgab = 0.0; in hcth120_third() 2551 ds->df00011+= factor*d2fdgbgab; in hcth120_third() 2598 d2fdgbgb, d2fdgbgab, d2fdgabgab; in hcth120_fourth() local 4309 d2fdgbgab = 0.0; in hcth120_fourth() 5722 ds->df00011+= factor*d2fdgbgab; in hcth120_fourth()
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H A D | fun-hcth407.c | 567 d2fdgbgb, d2fdgbgab, d2fdgabgab; in hcth407_second() local 1159 d2fdgbgab = 0.0; in hcth407_second() 1182 ds->df00011+= factor*d2fdgbgab; in hcth407_second() 1193 d2fdgbgb, d2fdgbgab, d2fdgabgab; in hcth407_third() local 2073 d2fdgbgab = 0.0; in hcth407_third() 2551 ds->df00011+= factor*d2fdgbgab; in hcth407_third() 2598 d2fdgbgb, d2fdgbgab, d2fdgabgab; in hcth407_fourth() local 4307 d2fdgbgab = 0.0; in hcth407_fourth() 5724 ds->df00011+= factor*d2fdgbgab; in hcth407_fourth()
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H A D | fun-hcth407p.c | 571 d2fdgbgb, d2fdgbgab, d2fdgabgab; in hcth407p_second() local 1163 d2fdgbgab = 0.0; in hcth407p_second() 1186 ds->df00011+= factor*d2fdgbgab; in hcth407p_second() 1197 d2fdgbgb, d2fdgbgab, d2fdgabgab; in hcth407p_third() local 2074 d2fdgbgab = 0.0; in hcth407p_third() 2548 ds->df00011+= factor*d2fdgbgab; in hcth407p_third() 2595 d2fdgbgb, d2fdgbgab, d2fdgabgab; in hcth407p_fourth() local 4302 d2fdgbgab = 0.0; in hcth407p_fourth() 5720 ds->df00011+= factor*d2fdgbgab; in hcth407p_fourth()
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H A D | fun-hcth93.c | 572 d2fdgbgb, d2fdgbgab, d2fdgabgab; in hcth93_second() local 1165 d2fdgbgab = 0.0; in hcth93_second() 1188 ds->df00011+= factor*d2fdgbgab; in hcth93_second() 1199 d2fdgbgb, d2fdgbgab, d2fdgabgab; in hcth93_third() local 2080 d2fdgbgab = 0.0; in hcth93_third() 2563 ds->df00011+= factor*d2fdgbgab; in hcth93_third() 2610 d2fdgbgb, d2fdgbgab, d2fdgabgab; in hcth93_fourth() local 4325 d2fdgbgab = 0.0; in hcth93_fourth() 5754 ds->df00011+= factor*d2fdgbgab; in hcth93_fourth()
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H A D | fun-hcth147.c | 566 d2fdgbgb, d2fdgbgab, d2fdgabgab; in hcth147_second() local 1156 d2fdgbgab = 0.0; in hcth147_second() 1179 ds->df00011+= factor*d2fdgbgab; in hcth147_second() 1190 d2fdgbgb, d2fdgbgab, d2fdgabgab; in hcth147_third() local 2070 d2fdgbgab = 0.0; in hcth147_third() 2547 ds->df00011+= factor*d2fdgbgab; in hcth147_third() 2594 d2fdgbgb, d2fdgbgab, d2fdgabgab; in hcth147_fourth() local 4304 d2fdgbgab = 0.0; in hcth147_fourth() 5720 ds->df00011+= factor*d2fdgbgab; in hcth147_fourth()
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H A D | fun-hcth93m.c | 568 d2fdgbgb, d2fdgbgab, d2fdgabgab; in hcth93m_second() local 1159 d2fdgbgab = 0.0; in hcth93m_second() 1182 ds->df00011+= factor*d2fdgbgab; in hcth93m_second() 1193 d2fdgbgb, d2fdgbgab, d2fdgabgab; in hcth93m_third() local 2070 d2fdgbgab = 0.0; in hcth93m_third() 2549 ds->df00011+= factor*d2fdgbgab; in hcth93m_third() 2596 d2fdgbgb, d2fdgbgab, d2fdgabgab; in hcth93m_fourth() local 4307 d2fdgbgab = 0.0; in hcth93m_fourth() 5732 ds->df00011+= factor*d2fdgbgab; in hcth93m_fourth()
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H A D | fun-pw92c.c | 477 d2fdgbgb, d2fdgbgab, d2fdgabgab; in pw92c_second() local 1187 d2fdgbgab = t4*(26.04166666666667*t110*t27*t288*t289* in pw92c_second() 1222 ds->df00011+= factor*d2fdgbgab; in pw92c_second() 1233 d2fdgbgb, d2fdgbgab, d2fdgabgab; in pw92c_third() local 2691 d2fdgbgab = t4*(t478+t474+t473+t472); in pw92c_third() 4137 ds->df00011+= factor*d2fdgbgab; in pw92c_third()
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H A D | fun-b97-3.c | 604 d2fdgbgb, d2fdgbgab, d2fdgabgab; in b97_3_second() local 1363 d2fdgbgab = 0.0; in b97_3_second() 1386 ds->df00011+= factor*d2fdgbgab; in b97_3_second() 1397 d2fdgbgb, d2fdgbgab, d2fdgabgab; in b97_3_third() local 2452 d2fdgbgab = 0.0; in b97_3_third() 3314 ds->df00011+= factor*d2fdgbgab; in b97_3_third() 3361 d2fdgbgb, d2fdgbgab, d2fdgabgab; in b97_3_fourth() local 5651 d2fdgbgab = 0.0; in b97_3_fourth() 8078 ds->df00011+= factor*d2fdgbgab; in b97_3_fourth()
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/dports/science/ergo/ergo-3.8/source/dft/ |
H A D | fun-pbec.c | 435 d2fdgbgb, d2fdgbgab, d2fdgabgab; in pbec_second() local 1107 d2fdgbgab = .0040078715083799*t8*t11*t50*t32*t111*(.7443685075970145* in pbec_second() 1139 ds->df00011+= factor*d2fdgbgab; in pbec_second()
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H A D | fun-p86c.c | 240 d2fdrbgab, d2fdgagb, d2fdgagab, d2fdgbgab, d2fdgabgab; in p86c_second() local 448 d2fdgbgab = 4.514119337620827E-7*t1*t22*gradb*t105*t13* in p86c_second() 473 ds->df00011+= factor*d2fdgbgab; in p86c_second()
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H A D | fun-pw91c.c | 308 d2fdrbgab, d2fdgagb, d2fdgagab, d2fdgbgab, d2fdgabgab; in pw91c_second() local 574 d2fdgbgab = t4*(833.3333333333334*t108*t20*t25*t3*t48* in pw91c_second() 608 ds->df00011+= factor*d2fdgbgab; in pw91c_second()
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H A D | fun-pw92c.c | 473 d2fdgbgb, d2fdgbgab, d2fdgabgab; in pw92c_second() local 1183 d2fdgbgab = t4*(26.04166666666667*t110*t27*t288*t289* in pw92c_second() 1218 ds->df00011+= factor*d2fdgbgab; in pw92c_second() 1229 d2fdgbgb, d2fdgbgab, d2fdgabgab; in pw92c_third() local 2687 d2fdgbgab = t4*(t478+t474+t473+t472); in pw92c_third() 4133 ds->df00011+= factor*d2fdgbgab; in pw92c_third()
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