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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/dft/
H A Dfun-pw92ac.c603 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 …]
H A Dfun-example4.c75 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()
H A Dgeneral.c145 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()
H A Dfun-wignerc.c110 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
H A Dfun-b86.c79 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
H A Dfun-pbex.c82 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
H A Dfun-example9.c72 return EPREF*(dp->gradab); in example9_energy()
H A Dfun-lyp.c97 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 …]
H A Dfun-lypr.c102 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 …]
H A Dfun-tester.c95 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()
H A Dfun-cam-b3lyp.c595 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()
H A Dfun-g96.c107 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in g96_energy() local
H A Dfun-rcam-b3lyp.c589 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()
H A Dfun-lb94.c125 x1 = pow(dp->gradb,2.0)+2.0*dp->gradab+pow(dp->grada,2.0), in lb94_second()
H A Dfun-p86c.c121 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()
H A Dfun-pw91c.c137 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()
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/tools/
H A Dlyp.max8 ngrad2: grada^2+gradb^2+2*gradab;
21 K(rhoa,grada,rhob,gradb,gradab):= -A*(4*rhoa*rhob/(denom*rho)
/dports/science/ergo/ergo-3.8/source/dft/
H A Dfun-lyp.c96 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 …]
H A Dxc_evaluators.h200 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()
H A Dfun-tester.cc105 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()
H A Dfun-cam.c833 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()
H A Dfun-lb94.c122 x1 = POW(dp->gradb,2.0)+2.0*dp->gradab+POW(dp->grada,2.0), in lb94_second()
H A Dfun-p86c.c113 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()
H A Dfun-pw91c.c133 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()
H A Dfun-pbec.c144 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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