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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/dft/
H A Dfun-pbec.c150 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
419 t57*t10*gradb*t54*t32*t62+.3721842537985072*t51*t64*gradb* in pbec_first()
444 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pbec_second() local
545 t55 = pow(gradb,2.0); in pbec_second()
675 t53*t68*gradb*t56*t60*t52*t69; in pbec_second()
677 t3*gradb*t58*t32; in pbec_second()
842 0.5*t53*t3*gradb*t58*t52; in pbec_second()
993 t56*t66*gradb-.6666666666666666*t46*t53*t3*gradb*t113*t62* in pbec_second()
1068 t56*t66*gradb-.6666666666666666*t46*t53*t3*gradb*t62*t138* in pbec_second()
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H A Dfun-rcam-b3lyp.c588 dsigma.grada = dsigma.gradb = dp->grada; in rcamb3lyp_energy()
601 dsigma.grada = dsigma.gradb = dp->gradb; in rcamb3lyp_energy()
602 dsigma.gradab = dsigma.grada*dsigma.gradb; in rcamb3lyp_energy()
645 dsigma.grada = dsigma.gradb = dp->grada; in rcamb3lyp_first()
668 dsigma.grada = dsigma.gradb = dp->gradb; in rcamb3lyp_first()
768 dsigma.grada = dsigma.gradb = dp->gradb; in rcamb3lyp_second()
769 dsigma.gradab = dsigma.grada*dsigma.gradb; in rcamb3lyp_second()
910 dsigma.grada = dsigma.gradb = dp->gradb; in rcamb3lyp_third()
911 dsigma.gradab = dsigma.grada*dsigma.gradb; in rcamb3lyp_third()
1110 dsigma.grada = dsigma.gradb = dp->gradb; in rcamb3lyp_fourth()
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H A Dfun-optx.c102 real grb = dp->gradb; in optx_energy()
144 grb = dp->gradb; in optx_first()
194 grb = dp->gradb; in optx_second()
195 xb = (dp->gradb)/rb43; in optx_second()
266 grb = dp->gradb; in optx_third()
267 xb = (dp->gradb)/rb43; in optx_third()
H A Dfun-dk87x.c116 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in dk87x_energy() local
122 t3 = pow(gradb,2.0); in dk87x_energy()
126 res = -0.00132327*t3*t4*(0.861213*pow(gradb*t4,0.98)+ in dk87x_energy()
169 fabs(dp->grada-dp->gradb)>1e-13) in dk87x_first()
170 dk87x_first_helper(dp->rhob, dp->gradb, res); in dk87x_first()
242 fabs(dp->grada-dp->gradb)>1e-13) in dk87x_second()
243 dk87x_second_helper(dp->rhob, dp->gradb, res); in dk87x_second()
364 fabs(dp->grada-dp->gradb)>1e-13) in dk87x_third()
365 dk87x_third_helper(dp->rhob, dp->gradb, res); in dk87x_third()
558 fabs(dp->grada-dp->gradb)>1e-13) in dk87x_fourth()
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H A Dfun-pw86x.c116 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw86x_energy() local
130 t3*pow(gradb,6.0)/pow(rhob,8.0)+0.145833333333333*t4*t5*pow(gradb, in pw86x_energy()
131 4.0)/pow(rhob,5.333333333333333)+0.324*t6*t7*pow(gradb,2.0)/ in pw86x_energy()
187 fabs(dp->grada-dp->gradb)>1e-13) in pw86x_first()
188 pw86x_first_helper(dp->rhob, dp->gradb, res); in pw86x_first()
265 fabs(dp->grada-dp->gradb)>1e-13) in pw86x_second()
266 pw86x_second_helper(dp->rhob, dp->gradb, res); in pw86x_second()
383 fabs(dp->grada-dp->gradb)>1e-13) in pw86x_third()
384 pw86x_third_helper(dp->rhob, dp->gradb, res); in pw86x_third()
567 fabs(dp->grada-dp->gradb)>1e-13) in pw86x_fourth()
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H A Dfun-mpbex.c117 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in mpbex_energy() local
132 t11 = pow(gradb,2.0); in mpbex_energy()
138 (-1.5624999999999998E-4*t4*t5*pow(gradb,4.0)/(pow(t13,2.0)* in mpbex_energy()
194 fabs(dp->grada-dp->gradb)>1e-13) in mpbex_first()
195 mpbex_first_helper(dp->rhob, dp->gradb, res); in mpbex_first()
280 fabs(dp->grada-dp->gradb)>1e-13) in mpbex_second()
281 mpbex_second_helper(dp->rhob, dp->gradb, res); in mpbex_second()
410 fabs(dp->grada-dp->gradb)>1e-13) in mpbex_third()
411 mpbex_third_helper(dp->rhob, dp->gradb, res); in mpbex_third()
597 fabs(dp->grada-dp->gradb)>1e-13) in mpbex_fourth()
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H A Dfun-example2.c73 return EPREF*(dp->rhoa*dp->grada*dp->grada+dp->rhob*dp->gradb*dp->gradb); in example2_energy()
H A Dfun-example3.c80 return EPREF*(pow(dp->grada,4.0)+pow(dp->gradb,4.0)); in example3_energy()
82 return EPREF*(pow(dp->grada,1.7)+pow(dp->gradb,1.7)); in example3_energy()
H A Dprop-eval.c563 if(grid->dp.gradb<1e-20) grid->dp.gradb = 1e-20; in kohn_shamab_cb()
583 real gradb = fabs(grid->dp.gradb)>1e-40 ? grid->dp.gradb : 1e-40; in kohn_shamab_cb() local
590 drvs.df0001 *= 2.0/gradb; in kohn_shamab_cb()
800 znvb = 1.0/(fabs(grid->dp.gradb)>1e-40 ? grid->dp.gradb : 1e-40); in lin_resp_cbab_gga()
802 rxb = znvb*grid->gradb[0]; in lin_resp_cbab_gga()
803 ryb = znvb*grid->gradb[1]; in lin_resp_cbab_gga()
808 zetac = gradwa[0]*grid->gradb[0]+gradwa[1]*grid->gradb[1] + in lin_resp_cbab_gga()
844 arb = ax*grid->gradb[0]+ay*grid->gradb[1]+az*grid->gradb[2]; in lin_resp_cbab_gga()
1228 dp.gradb = dp.grada; in kohn_sham_cb_b_gga()
1776 dp.gradb = fabs(dp.gradb)>1e-40 ? dp.gradb : 1e-40; in kohn_shamab_cb_b_gga()
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H A Dfun-pw91x2.c133 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in pw91x2_energy() local
151 t13 = pow(gradb,4.0); in pw91x2_energy()
154 t16 = pow(gradb,2.0); in pw91x2_energy()
163 t5+0.0252*gradb*asinh(gradb*t15)*t15+1.0)); in pw91x2_energy()
221 fabs(dp->grada-dp->gradb)>1e-13) in pw91x2_first()
222 pw91x2_first_helper(dp->rhob, dp->gradb, res); in pw91x2_first()
317 fabs(dp->grada-dp->gradb)>1e-13) in pw91x2_second()
318 pw91x2_second_helper(dp->rhob, dp->gradb, res); in pw91x2_second()
480 fabs(dp->grada-dp->gradb)>1e-13) in pw91x2_third()
481 pw91x2_third_helper(dp->rhob, dp->gradb, res); in pw91x2_third()
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H A Dfun-example5.c76 pow(dp->rhob,1.3)*dp->gradb*dp->gradb); in example5_energy()
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-ft97ax.c118 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in ft97ax_energy() local
124 t3 = pow(gradb,2.0); in ft97ax_energy()
173 fabs(dp->grada-dp->gradb)>1e-13) in ft97ax_first()
174 ft97ax_first_helper(dp->rhob, dp->gradb, res); in ft97ax_first()
253 fabs(dp->grada-dp->gradb)>1e-13) in ft97ax_second()
254 ft97ax_second_helper(dp->rhob, dp->gradb, res); in ft97ax_second()
397 fabs(dp->grada-dp->gradb)>1e-13) in ft97ax_third()
398 ft97ax_third_helper(dp->rhob, dp->gradb, res); in ft97ax_third()
644 fabs(dp->grada-dp->gradb)>1e-13) in ft97ax_fourth()
645 ft97ax_fourth_helper(dp->rhob, dp->gradb, res); in ft97ax_fourth()
H A Dintegrator.c152 grid->gradb[0] = grid->gradb[1] = grid->gradb[2] = 0; in dft_grid_new()
154 grid->dp.rhob = grid->dp.gradb = 0; in dft_grid_new()
285 grid->dp.gradb = grid->dp.grada = ngrad; in dft_integrate()
286 grid->dp.gradab = grid->dp.grada*grid->dp.gradb; in dft_integrate()
H A Dfun-lrc95x.c130 real grada = dp->grada, gradb = dp->gradb, gradab = dp->gradab; in lrc95x_energy() local
149 t14 = pow(gradb,2.0); in lrc95x_energy()
155 t5*t7*gradb*t13)*t13+1.0)+t3)*pow(rhob,0.333333333333333)- in lrc95x_energy()
218 fabs(dp->grada-dp->gradb)>1e-13) in lrc95x_first()
219 lrc95x_first_helper(dp->rhob, dp->gradb, res); in lrc95x_first()
324 fabs(dp->grada-dp->gradb)>1e-13) in lrc95x_second()
325 lrc95x_second_helper(dp->rhob, dp->gradb, res); in lrc95x_second()
497 fabs(dp->grada-dp->gradb)>1e-13) in lrc95x_third()
498 lrc95x_third_helper(dp->rhob, dp->gradb, res); in lrc95x_third()
776 fabs(dp->grada-dp->gradb)>1e-13) in lrc95x_fourth()
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H A Dfun-kt.c111 real xb = dp->gradb; in kt_energy()
149 xb = dp->gradb; in kt_first()
192 xb = dp->gradb; in kt_second()
262 xb = dp->gradb; in kt_third()
365 xb = dp->gradb; in kt_fourth()
H A Dfun-example.c82 pow(dp->rhob,4.0/3.0)*dp->gradb*dp->gradb); in example_energy()
/dports/science/ergo/ergo-3.8/source/dft/
H A Dfun-cam.c832 dsigma.grada = dsigma.gradb = dp->grada; in cam_energy()
847 dsigma.grada = dsigma.gradb = dp->gradb; in cam_energy()
848 dsigma.gradab = dsigma.grada*dsigma.gradb; in cam_energy()
915 dsigma.grada = dsigma.gradb = dp->gradb; in cam_first()
1008 dsigma.grada = dsigma.gradb = dp->gradb; in cam_second()
1009 dsigma.gradab = dsigma.grada*dsigma.gradb; in cam_second()
1135 dsigma.grada = dsigma.gradb = dp->gradb; in cam_third()
1136 dsigma.gradab = dsigma.grada*dsigma.gradb; in cam_third()
1325 dsigma.grada = dsigma.gradb = dp->gradb; in cam_fourth()
1326 dsigma.gradab = dsigma.grada*dsigma.gradb; in cam_fourth()
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H A Dfun-pw86x.c82 real rho = dp->rhoa+dp->rhob, grad = dp->grada+dp->gradb; in pw86x_energy()
103 real rho = dp->rhoa+dp->rhob, grad = dp->grada+dp->gradb; in pw86x_first()
H A Dxc_evaluators.h199 dp.gradb = dp.grada; in xcCallbackGgaR()
200 dp.gradab = dp.grada*dp.gradb; in xcCallbackGgaR()
370 dp.gradb = template_blas_sqrt(grid->g.rad.b[k][0]*grid->g.rad.b[k][0]+ in xcCallbackGgaU()
379 if(dp.gradb<THR) dp.gradb = THR; in xcCallbackGgaU()
387 d->dZb[k] = drvs.df0001/dp.gradb; in xcCallbackGgaU()
H A Dfun-pw91x.c123 real grada = dp->grada, gradb = dp->gradb; in pw91x_energy() local
142 t14 = POW(gradb,4.0); in pw91x_energy()
145 t17 = POW(gradb,2.0); in pw91x_energy()
154 (6.666666666666666e-7*t14*t15*t3*t4*t6+0.0252*gradb*ASINH(gradb* in pw91x_energy()
222 FABS(dp->grada-dp->gradb)>1e-13) in pw91x_first()
223 pw91x_first_helper(dp->rhob, dp->gradb, res); in pw91x_first()
322 FABS(dp->grada-dp->gradb)>1e-13) in pw91x_second()
323 pw91x_second_helper(dp->rhob, dp->gradb, res); in pw91x_second()
489 FABS(dp->grada-dp->gradb)>1e-13) in pw91x_third()
490 pw91x_third_helper(dp->rhob, dp->gradb, res); in pw91x_third()
[all …]
H A Dfun-optx.c99 real grb = dp->gradb; in optx_energy()
139 grb = dp->gradb; in optx_first()
188 xb = (dp->gradb)/rb43; in optx_second()
258 xb = (dp->gradb)/rb43; in optx_third()
H A Dfun-kt.c108 real xb = dp->gradb; in kt_energy()
146 xb = dp->gradb; in kt_first()
189 xb = dp->gradb; in kt_second()
258 xb = dp->gradb; in kt_third()
360 xb = dp->gradb; in kt_fourth()
/dports/math/ideep/ideep-2.0.0-119-gb57539e/tests/
H A Dtest_ideep_inner_product_backward_weights.cc66 tensor gradb; in TEST_P() local
69 inner_product_backward_weights::compute(src_, grady_, gradw, gradb); in TEST_P()
82 compare_tensor<float>(gradb_ref_, gradb); in TEST_P()
/dports/science/octopus/octopus-10.5/src/hamiltonian/
H A Dhamiltonian_elec_inc.F90479 class(wfs_elec_t), allocatable :: gradb(:)
488 SAFE_ALLOCATE_TYPE_ARRAY(wfs_elec_t, gradb, (1:mesh%sb%dim))
493 call hpsib%copy_to(gradb(idir))
495 call X(derivatives_batch_grad)(hm%der, psib, gradb, ghost_update = .false., set_bc = .false.)
500 call batch_get_state(gradb(idir), ii, mesh%np, grad(:, idir))
516 call gradb(idir)%end()
521 SAFE_DEALLOCATE_A(gradb)

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