| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/dft/ |
| H A D | fun-g96.c | 107 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in g96_energy() local
122 g96_first_helper(real rhoa, real grada, real *res) in g96_first_helper()
153 g96_second_helper(real rhoa, real grada, real *res) in g96_second_helper()
201 g96_third_helper(real rhoa, real grada, real *res) in g96_third_helper()
269 g96_fourth_helper(real rhoa, real grada, real *res) in g96_fourth_helper()
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| H A D | fun-revpbex.c | 113 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in revpbe_energy() local
134 revpbe_first_helper(real rhoa, real grada, real *res) in revpbe_first_helper()
173 revpbe_second_helper(real rhoa, real grada, real *res) in revpbe_second_helper()
237 revpbe_third_helper(real rhoa, real grada, real *res) in revpbe_third_helper()
332 revpbe_fourth_helper(real rhoa, real grada, real *res) in revpbe_fourth_helper()
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| H A D | fun-b86mx.c | 113 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in b86mx_energy() local
133 b86mx_first_helper(real rhoa, real grada, real *res) in b86mx_first_helper()
172 b86mx_second_helper(real rhoa, real grada, real *res) in b86mx_second_helper()
238 b86mx_third_helper(real rhoa, real grada, real *res) in b86mx_third_helper()
343 b86mx_fourth_helper(real rhoa, real grada, real *res) in b86mx_fourth_helper()
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| H A D | fun-dk87x.c | 116 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in dk87x_energy() local
135 dk87x_first_helper(real rhoa, real grada, real *res) in dk87x_first_helper()
177 dk87x_second_helper(real rhoa, real grada, real *res) in dk87x_second_helper()
254 dk87x_third_helper(real rhoa, real grada, real *res) in dk87x_third_helper()
382 dk87x_fourth_helper(real rhoa, real grada, real *res) in dk87x_fourth_helper()
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| H A D | fun-pw86x.c | 116 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw86x_energy() local
142 pw86x_first_helper(real rhoa, real grada, real *res) in pw86x_first_helper()
195 pw86x_second_helper(real rhoa, real grada, real *res) in pw86x_second_helper()
277 pw86x_third_helper(real rhoa, real grada, real *res) in pw86x_third_helper()
401 pw86x_fourth_helper(real rhoa, real grada, real *res) in pw86x_fourth_helper()
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| H A D | fun-ft97ax.c | 118 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in ft97ax_energy() local
136 ft97ax_first_helper(real rhoa, real grada, real *res) in ft97ax_first_helper()
181 ft97ax_second_helper(real rhoa, real grada, real *res) in ft97ax_second_helper()
265 ft97ax_third_helper(real rhoa, real grada, real *res) in ft97ax_third_helper()
415 ft97ax_fourth_helper(real rhoa, real grada, real *res) in ft97ax_fourth_helper()
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| H A D | fun-mpbex.c | 117 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in mpbex_energy() local
148 mpbex_first_helper(real rhoa, real grada, real *res) in mpbex_first_helper()
202 mpbex_second_helper(real rhoa, real grada, real *res) in mpbex_second_helper()
292 mpbex_third_helper(real rhoa, real grada, real *res) in mpbex_third_helper()
428 mpbex_fourth_helper(real rhoa, real grada, real *res) in mpbex_fourth_helper()
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| H A D | fun-ft97bx.c | 122 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in ft97bx_energy() local
142 ft97bx_first_helper(real rhoa, real grada, real *res) in ft97bx_first_helper()
194 ft97bx_second_helper(real rhoa, real grada, real *res) in ft97bx_second_helper()
290 ft97bx_third_helper(real rhoa, real grada, real *res) in ft97bx_third_helper()
471 ft97bx_fourth_helper(real rhoa, real grada, real *res) in ft97bx_fourth_helper()
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| H A D | fun-b86.c | 77 real grada = dp->grada; in becke86_energy() local
96 real grada = dp->grada; in becke86_first() local
139 real grada = dp->grada; in becke86_second() local
235 real grada = dp->grada; in becke86_third() local
437 real grada = dp->grada; in becke86_fourth() local
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| H A D | fun-mpwx.c | 121 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in mpwx_energy() local
152 mpwx_first_helper(real rhoa, real grada, real *res) in mpwx_first_helper()
211 mpwx_second_helper(real rhoa, real grada, real *res) in mpwx_second_helper()
324 mpwx_third_helper(real rhoa, real grada, real *res) in mpwx_third_helper()
517 mpwx_fourth_helper(real rhoa, real grada, real *res) in mpwx_fourth_helper()
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| H A D | fun-pbex.c | 80 real grada = dp->grada; in pbex_energy() local
96 real grada = dp->grada; in pbex_first() local
131 real grada = dp->grada; in pbex_second() local
216 real grada = dp->grada; in pbex_third() local
406 real grada = dp->grada; in pbex_fourth() local
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| H A D | fun-wl90c.c | 88 real grada = dp->grada; in wl90c_energy() local
111 real grada = dp->grada; in wl90c_first() local
160 real grada = dp->grada; in wl90c_second() local
272 real grada = dp->grada; in wl90c_third() local
532 real grada = dp->grada; in wl90c_fourth() local
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| H A D | fun-pw91x2.c | 133 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw91x2_energy() local
169 pw91x2_first_helper(real rhoa, real grada, real *res) in pw91x2_first_helper()
229 pw91x2_second_helper(real rhoa, real grada, real *res) in pw91x2_second_helper()
329 pw91x2_third_helper(real rhoa, real grada, real *res) in pw91x2_third_helper()
498 pw91x2_fourth_helper(real rhoa, real grada, real *res) in pw91x2_fourth_helper()
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| H A D | fun-lg93.c | 131 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in lg93_energy() local
168 lg93_first_helper(real rhoa, real grada, real *res) in lg93_first_helper()
240 lg93_second_helper(real rhoa, real grada, real *res) in lg93_second_helper()
364 lg93_third_helper(real rhoa, real grada, real *res) in lg93_third_helper()
571 lg93_fourth_helper(real rhoa, real grada, real *res) in lg93_fourth_helper()
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| H A D | fun-lrc95x.c | 130 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in lrc95x_energy() local
164 lrc95x_first_helper(real rhoa, real grada, real *res) in lrc95x_first_helper()
226 lrc95x_second_helper(real rhoa, real grada, real *res) in lrc95x_second_helper()
336 lrc95x_third_helper(real rhoa, real grada, real *res) in lrc95x_third_helper()
515 lrc95x_fourth_helper(real rhoa, real grada, real *res) in lrc95x_fourth_helper()
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| H A D | general.c | 167 dftptfh_(real *rho, real *grada, real *hes,real *wght, real *vx) in dftptfh_()
287 real grada = dp->grada; in dftpot2_() local
489 vxcfab_(real *rhoa, real *rhob, real *grada, real *gradb, in vxcfab_()
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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-pw91x.c | 123 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw91x_energy() local
160 pw91x_first_helper(real rhoa, real grada, real *res) in pw91x_first_helper()
228 pw91x_second_helper(real rhoa, real grada, real *res) in pw91x_second_helper()
346 pw91x_third_helper(real rhoa, real grada, real *res) in pw91x_third_helper()
551 pw91x_fourth_helper(real rhoa, real grada, real *res) in pw91x_fourth_helper()
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| /dports/science/ergo/ergo-3.8/source/dft/ |
| H A D | fun-pbex.c | 105 real grada = dp->grada, gradb = dp->gradb; in pbex_energy() local
123 pbex_first_helper(real rhoa, real grada, real *res) in pbex_first_helper()
158 pbex_second_helper(real rhoa, real grada, real *res) in pbex_second_helper()
210 pbex_third_helper(real rhoa, real grada, real *res) in pbex_third_helper()
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| H A D | fun-pw91x.c | 123 real grada = dp->grada, gradb = dp->gradb; in pw91x_energy() local
168 pw91x_first_helper(real rhoa, real grada, real *res) in pw91x_first_helper()
230 pw91x_second_helper(real rhoa, real grada, real *res) in pw91x_second_helper()
334 pw91x_third_helper(real rhoa, real grada, real *res) in pw91x_third_helper()
507 pw91x_fourth_helper(real rhoa, real grada, real *res) in pw91x_fourth_helper()
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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
184 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw91c_first() local
310 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw91c_second() local
625 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw91c_third() local
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/ |
| H A D | gradutils.f90 | 14 SUBROUTINE external_gradient( a, grada ) argument
27 REAL( DP ), INTENT(OUT) :: grada( 3, dfftp%nnr ) local
691 SUBROUTINE external_hessian( a, grada, hessa ) argument
704 REAL( DP ), INTENT(OUT) :: grada( 3, dfftp%nnr ) local
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| /dports/misc/py-mxnet/incubator-mxnet-1.9.0/src/operator/contrib/ |
| H A D | multibox_detection-inl.h | 120 Tensor<xpu, 2, DType> grada = in_grad[mboxdet_enum::kAnchor].FlatTo2D<xpu, DType>(s); in Backward() local
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| /dports/misc/mxnet/incubator-mxnet-1.9.0/src/operator/contrib/ |
| H A D | multibox_detection-inl.h | 120 Tensor<xpu, 2, DType> grada = in_grad[mboxdet_enum::kAnchor].FlatTo2D<xpu, DType>(s); in Backward() local
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| /dports/science/qbox/qbox-public-rel1_73_3/src/ |
| H A D | BLYPFunctional.cpp | 177 const double grada = 0.5 * grad; in exb88() local
295 const double grada = sqrt(grad_up2); in exb88_sp() local
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