| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/dft/ |
| H A D | fun-pw91c.c | 137 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw91c_energy() local
188 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw91c_first() local
314 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw91c_second() local
631 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw91c_third() local
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| H A D | fun-pw91nc.c | 136 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw91nc_energy() local
185 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw91nc_first() local
307 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw91nc_second() local
618 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw91nc_third() local
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| H A D | integrator.h | 36 real grada[3];/* alpha, also used in closed-shell code */ member
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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
158 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in p86c_first() local
250 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in p86c_second() local
500 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in p86c_third() local
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| H A D | fun-lyp.c | 90 real grada = dp->grada; in lyp_energy() local
137 real grada = dp->grada; in lyp_first() local
233 real grada = dp->grada; in lyp_second() local
417 real grada = dp->grada; in lyp_third() local
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| H A D | fun-lypr.c | 95 real grada = dp->grada; in lypr_energy() local
142 real grada = dp->grada; in lypr_first() local
238 real grada = dp->grada; in lypr_second() local
422 real grada = dp->grada; in lypr_third() local
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| H A D | fun-pbec.c | 150 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pbec_energy() local
230 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pbec_first() local
444 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pbec_second() local
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| H A D | quad-strict.c | 75 real grada[3]; /* alpha density gradients */ member
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| H A D | fun-pw92ac.c | 121 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw92ac_energy() local
150 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw92ac_first() local
237 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw92ac_second() local
484 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw92ac_third() local
1172 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw92ac_fourth() local
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| H A D | quad-fast.c | 86 real grada[3]; member
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| H A D | fun-pw92c.c | 162 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw92c_energy() local
245 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw92c_first() local
479 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw92c_second() local
1242 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw92c_third() local
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| H A D | fun-b97-k.c | 175 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b97_k_energy() local
263 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b97_k_first() local
507 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b97_k_second() local
1060 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b97_k_third() local
2313 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b97_k_fourth() local
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| H A D | fun-b97.c | 176 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b97_energy() local
264 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b97_first() local
507 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b97_second() local
1061 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b97_third() local
2315 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b97_fourth() local
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| H A D | fun-b97-d.c | 162 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b97_d_energy() local
255 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b97_d_first() local
503 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b97_d_second() local
1063 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b97_d_third() local
2349 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b97_d_fourth() local
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| H A D | fun-b97-2.c | 177 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b97_2_energy() local
265 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b97_2_first() local
508 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b97_2_second() local
1061 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b97_2_third() local
2320 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b97_2_fourth() local
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| H A D | fun-b97-1.c | 175 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b97_1_energy() local
265 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b97_1_first() local
509 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b97_1_second() local
1063 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b97_1_third() local
2325 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b97_1_fourth() local
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| H A D | grid-gen.c | 2091 real rhoa, grada; in becke3() local
2113 real rhoa = 0.0, rhob = 0.0, grada = 0.0, gradb = 0.0; in lyp3() local
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| /dports/science/ergo/ergo-3.8/source/dft/ |
| H A D | fun-p86c.c | 113 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in p86c_energy() local
150 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in p86c_first() local
242 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in p86c_second() local
490 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in p86c_third() local
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| H A D | fun-lyp.c | 89 real grada = dp->grada; in lyp_energy() local
136 real grada = dp->grada; in lyp_first() local
232 real grada = dp->grada; in lyp_second() local
416 real grada = dp->grada; in lyp_third() local
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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
223 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pbec_first() local
437 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pbec_second() local
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| H A D | dft_common.cc | 832 real grada = dp->grada; in dftpot2_() local
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| H A D | fun-pw92c.c | 158 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw92c_energy() local
241 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw92c_first() local
475 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw92c_second() local
1238 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw92c_third() local
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| /dports/science/madness/madness-ebb3fd7/src/apps/chem/ |
| H A D | SCFOperators.cc | 661 vecfuncT grada=grad(logdensa); in prep_xc_args() local
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| /dports/science/openbabel/openbabel-3.1.1/include/openbabel/ |
| H A D | forcefield.h | 244 vector3 grada, gradb, gradc, gradd; variable
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| /dports/science/helfem/HelFEM-21461e9/src/sadatom/ |
| H A D | basis.cpp | 961 arma::vec grada(electron_density_gradient(Parad)/angfac); in xc_screening() local
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