/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/dft/ |
H A D | fun-pw92ac.c | 603 t77 = 8.0*t24*t8*gradab-2.0*t5*t70*gradab-8.0*t15*t17* in pw92ac_third() 827 12.0*t47*t56*gradab-24.0*t24*t56*gradab-2.0*t163*t5*gradab+ in pw92ac_third() 901 24.0*t47*t56*gradab-12.0*t24*t56*gradab-2.0*t192*t5*gradab- in pw92ac_third() 1960 gradab+16.0*t149*t8*gradab-72.0*t56*t70*gradab-2.0*t274*t5* in pw92ac_fourth() 2006 gradab+144.0*t24*t85*gradab+12.0*t169*t8*gradab+4.0*t149*t8* in pw92ac_fourth() 2007 gradab-36.0*t56*t70*gradab-2.0*t290*t5*gradab-12.0*t10*t2* in pw92ac_fourth() 2155 gradab+96.0*t24*t85*gradab-48.0*t56*t84*gradab+8.0*t211*t8* in pw92ac_fourth() 2156 gradab+8.0*t169*t8*gradab-12.0*t56*t70*gradab-12.0*t118*t56* in pw92ac_fourth() 2409 gradab+48.0*t24*t85*gradab+4.0*t243*t8*gradab+12.0*t211*t8* in pw92ac_fourth() 2410 gradab-36.0*t118*t56*gradab-2.0*t378*t5*gradab-144.0*t10*t18* in pw92ac_fourth() [all …]
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H A D | fun-example4.c | 75 real grad2 = dp->grada*dp->grada+dp->gradb*dp->gradb+2.0*dp->gradab; in example4_energy() 84 real grad2 = grada2+gradb2+2.0*dp->gradab; in example4_first() 97 real grad2 = grada2+gradb2+2.0*dp->gradab; in example4_second()
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H A D | general.c | 145 dp.gradab = dp.grada*dp.gradb; in dftene_() 158 dp.gradab = dp.grada*dp.gradb; in dftptf0_() 185 dp.gradab = dp.grada*dp.gradb; in dftptfh_() 490 real *gradab, real *wght, real *vx) in vxcfab_() argument 499 dp.gradab = *gradab; in vxcfab_() 505 if(dp.gradab<1e-13) dp.gradab = 1e-13; in vxcfab_() 543 dp->gradab= dp->grada*dp->gradb; in dft_dens_restricted() 573 dp->gradab = grid->grada[0]*grid->gradb[0]+ in dft_dens_unrestricted()
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H A D | fun-wignerc.c | 110 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in wignerc_energy() local 128 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in wignerc_first() local 164 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in wignerc_second() local 250 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in wignerc_third() local 442 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in wignerc_fourth() local
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H A D | fun-b86.c | 79 real gradab = dp->gradab; in becke86_energy() local 98 real gradab = dp->gradab; in becke86_first() local 141 real gradab = dp->gradab; in becke86_second() local 237 real gradab = dp->gradab; in becke86_third() local 439 real gradab = dp->gradab; in becke86_fourth() local
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H A D | fun-pbex.c | 82 real gradab = dp->gradab; in pbex_energy() local 98 real gradab = dp->gradab; in pbex_first() local 133 real gradab = dp->gradab; in pbex_second() local 218 real gradab = dp->gradab; in pbex_third() local 408 real gradab = dp->gradab; in pbex_fourth() local
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H A D | fun-example9.c | 72 return EPREF*(dp->gradab); in example9_energy()
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H A D | fun-lyp.c | 97 ngrad2 = ngrada2+ngradb2+2*dp->gradab; in lyp_energy() 151 grad2 = grada2+gradb2+2*dp->gradab; in lyp_first() 252 grad2 = grada2+gradb2+2*dp->gradab; in lyp_second() 329 f2_2000 = -8.0/3.0*dp->gradab - 2.0*gradb2; in lyp_second() 330 f2_0200 = -8.0/3.0*dp->gradab - 2.0*grada2; in lyp_second() 333 f2_1100 = -8.0/3.0*dp->gradab; in lyp_second() 437 grad2 = grada2+gradb2+2*dp->gradab; in lyp_third() 584 f2_2000 = -8.0/3.0*dp->gradab - 2.0*gradb2; in lyp_third() 585 f2_0200 = -8.0/3.0*dp->gradab - 2.0*grada2; in lyp_third() 588 f2_1100 = -8.0/3.0*dp->gradab; in lyp_third() [all …]
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H A D | fun-lypr.c | 102 ngrad2 = ngrada2+ngradb2+2*dp->gradab; in lypr_energy() 156 grad2 = grada2+gradb2+2*dp->gradab; in lypr_first() 257 grad2 = grada2+gradb2+2*dp->gradab; in lypr_second() 334 f2_2000 = -8.0/3.0*dp->gradab - 2.0*gradb2; in lypr_second() 335 f2_0200 = -8.0/3.0*dp->gradab - 2.0*grada2; in lypr_second() 338 f2_1100 = -8.0/3.0*dp->gradab; in lypr_second() 442 grad2 = grada2+gradb2+2*dp->gradab; in lypr_third() 589 f2_2000 = -8.0/3.0*dp->gradab - 2.0*gradb2; in lypr_third() 590 f2_0200 = -8.0/3.0*dp->gradab - 2.0*grada2; in lypr_third() 593 f2_1100 = -8.0/3.0*dp->gradab; in lypr_third() [all …]
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H A D | fun-tester.c | 95 dp.gradab = dp.grada*dp.gradb*gracos; in test_first() 115 dt = dp; dt.gradab -= dgra; resm = func(&dt); in test_first() 116 dt = dp; dt.gradab += dgra; resp = func(&dt); in test_first() 154 dp.gradab = dp.grada*dp.gradb*gracos; in test_second() 219 dp.gradab = dp.grada*dp.gradb*gracos; in test_third() 310 dp.gradab = dp.grada*dp.gradb*gracos; in test_fourth()
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H A D | fun-cam-b3lyp.c | 595 dsigma.gradab = dsigma.grada*dsigma.gradb; in camb3lyp_energy() 603 dsigma.gradab = dsigma.grada*dsigma.gradb; in camb3lyp_energy() 642 dsigma.gradab = dsigma.grada*dsigma.gradb; in camb3lyp_first() 660 dsigma.gradab = dsigma.grada*dsigma.gradb; in camb3lyp_first() 719 dsigma.gradab = dsigma.grada*dsigma.gradb; in camb3lyp_second() 741 dsigma.gradab = dsigma.grada*dsigma.gradb; in camb3lyp_second() 836 dsigma.gradab = dsigma.grada*dsigma.gradb; in camb3lyp_third() 863 dsigma.gradab = dsigma.grada*dsigma.gradb; in camb3lyp_third() 1005 dsigma.gradab = dsigma.grada*dsigma.gradb; in camb3lyp_fourth() 1040 dsigma.gradab = dsigma.grada*dsigma.gradb; in camb3lyp_fourth()
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H A D | fun-g96.c | 107 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in g96_energy() local
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H A D | fun-rcam-b3lyp.c | 589 dsigma.gradab = dsigma.grada*dsigma.gradb; in rcamb3lyp_energy() 602 dsigma.gradab = dsigma.grada*dsigma.gradb; in rcamb3lyp_energy() 646 dsigma.gradab = dsigma.grada*dsigma.gradb; in rcamb3lyp_first() 669 dsigma.gradab = dsigma.grada*dsigma.gradb; in rcamb3lyp_first() 738 dsigma.gradab = dsigma.grada*dsigma.gradb; in rcamb3lyp_second() 769 dsigma.gradab = dsigma.grada*dsigma.gradb; in rcamb3lyp_second() 875 dsigma.gradab = dsigma.grada*dsigma.gradb; in rcamb3lyp_third() 911 dsigma.gradab = dsigma.grada*dsigma.gradb; in rcamb3lyp_third() 1065 dsigma.gradab = dsigma.grada*dsigma.gradb; in rcamb3lyp_fourth() 1111 dsigma.gradab = dsigma.grada*dsigma.gradb; in rcamb3lyp_fourth()
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H A D | fun-lb94.c | 125 x1 = pow(dp->gradb,2.0)+2.0*dp->gradab+pow(dp->grada,2.0), in lb94_second()
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H A D | fun-p86c.c | 121 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in p86c_energy() local 126 t1 = pow(gradb,2.0)+2.0*gradab+pow(grada,2.0); in p86c_energy() 158 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in p86c_first() local 168 t2 = pow(gradb,2.0)+2.0*gradab+pow(grada,2.0); in p86c_first() 250 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in p86c_second() local 269 t4 = 2.0*gradab+t3+t2; in p86c_second() 500 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in p86c_third() local 542 t4 = 2.0*gradab+t3+t2; in p86c_third()
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H A D | fun-pw91c.c | 137 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw91c_energy() local 144 t2 = pow(gradb,2.0)+2.0*gradab+pow(grada,2.0); in pw91c_energy() 188 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw91c_first() local 198 t1 = pow(gradb,2.0)+2.0*gradab+pow(grada,2.0); in pw91c_first() 314 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw91c_second() local 333 t3 = 2.0*gradab+t2+t1; in pw91c_second() 631 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw91c_third() local 663 t3 = 2.0*gradab+t2+t1; in pw91c_third()
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/tools/ |
H A D | lyp.max | 8 ngrad2: grada^2+gradb^2+2*gradab; 21 K(rhoa,grada,rhob,gradb,gradab):= -A*(4*rhoa*rhob/(denom*rho)
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/dports/science/ergo/ergo-3.8/source/dft/ |
H A D | fun-lyp.c | 96 ngrad2 = ngrada2+ngradb2+2*dp->gradab; in lyp_energy() 150 grad2 = grada2+gradb2+2*dp->gradab; in lyp_first() 251 grad2 = grada2+gradb2+2*dp->gradab; in lyp_second() 328 f2_2000 = -8.0/3.0*dp->gradab - 2.0*gradb2; in lyp_second() 329 f2_0200 = -8.0/3.0*dp->gradab - 2.0*grada2; in lyp_second() 332 f2_1100 = -8.0/3.0*dp->gradab; in lyp_second() 436 grad2 = grada2+gradb2+2*dp->gradab; in lyp_third() 583 f2_2000 = -8.0/3.0*dp->gradab - 2.0*gradb2; in lyp_third() 584 f2_0200 = -8.0/3.0*dp->gradab - 2.0*grada2; in lyp_third() 587 f2_1100 = -8.0/3.0*dp->gradab; in lyp_third() [all …]
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H A D | xc_evaluators.h | 200 dp.gradab = dp.grada*dp.gradb; in xcCallbackGgaR() 373 dp.gradab = grid->g.rad.a[k][0]*grid->g.rad.b[k][0]+ in xcCallbackGgaU() 380 if(dp.gradab<THR) dp.gradab = THR; in xcCallbackGgaU()
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H A D | fun-tester.cc | 105 dp.gradab = dp.grada*dp.gradb*gracos; in test_first() 125 dt = dp; dt.gradab -= dgra; resm = func(&dt); in test_first() 126 dt = dp; dt.gradab += dgra; resp = func(&dt); in test_first() 164 dp.gradab = dp.grada*dp.gradb*gracos; in test_second() 229 dp.gradab = dp.grada*dp.gradb*gracos; in test_third() 320 dp.gradab = dp.grada*dp.gradb*gracos; in test_fourth()
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H A D | fun-cam.c | 833 dsigma.gradab = dsigma.grada*dsigma.gradb; in cam_energy() 848 dsigma.gradab = dsigma.grada*dsigma.gradb; in cam_energy() 894 dsigma.gradab = dsigma.grada*dsigma.gradb; in cam_first() 916 dsigma.gradab = dsigma.grada*dsigma.gradb; in cam_first() 983 dsigma.gradab = dsigma.grada*dsigma.gradb; in cam_second() 1009 dsigma.gradab = dsigma.grada*dsigma.gradb; in cam_second() 1104 dsigma.gradab = dsigma.grada*dsigma.gradb; in cam_third() 1136 dsigma.gradab = dsigma.grada*dsigma.gradb; in cam_third() 1285 dsigma.gradab = dsigma.grada*dsigma.gradb; in cam_fourth() 1326 dsigma.gradab = dsigma.grada*dsigma.gradb; in cam_fourth()
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H A D | fun-lb94.c | 122 x1 = POW(dp->gradb,2.0)+2.0*dp->gradab+POW(dp->grada,2.0), in lb94_second()
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H A D | fun-p86c.c | 113 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in p86c_energy() local 118 t1 = POW(gradb,2.0)+2.0*gradab+POW(grada,2.0); in p86c_energy() 150 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in p86c_first() local 160 t2 = POW(gradb,2.0)+2.0*gradab+POW(grada,2.0); in p86c_first() 242 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in p86c_second() local 261 t4 = 2.0*gradab+t3+t2; in p86c_second() 490 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in p86c_third() local 532 t4 = 2.0*gradab+t3+t2; in p86c_third()
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H A D | fun-pw91c.c | 133 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw91c_energy() local 140 t2 = POW(gradb,2.0)+2.0*gradab+POW(grada,2.0); in pw91c_energy() 184 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw91c_first() local 194 t1 = POW(gradb,2.0)+2.0*gradab+POW(grada,2.0); in pw91c_first() 310 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw91c_second() local 329 t3 = 2.0*gradab+t2+t1; in pw91c_second() 625 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw91c_third() local 657 t3 = 2.0*gradab+t2+t1; in pw91c_third()
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H A D | fun-pbec.c | 144 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pbec_energy() local 199 t37 = POW(gradb,2.0)+2.0*gradab+POW(grada,2.0); in pbec_energy() 223 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pbec_first() local 297 t52 = POW(gradb,2.0)+2.0*gradab+POW(grada,2.0); in pbec_first() 437 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pbec_second() local 539 t56 = 2.0*gradab+t55+t54; in pbec_second()
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