/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/dft/ |
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 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() [all …]
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H A D | fun-rcam-b3lyp.c | 588 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() [all …]
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H A D | fun-optx.c | 102 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()
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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 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() [all …]
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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 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() [all …]
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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 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() [all …]
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H A D | fun-example2.c | 73 return EPREF*(dp->rhoa*dp->grada*dp->grada+dp->rhob*dp->gradb*dp->gradb); in example2_energy()
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H A D | fun-example3.c | 80 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()
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H A D | prop-eval.c | 563 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() [all …]
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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 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() [all …]
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H A D | fun-example5.c | 76 pow(dp->rhob,1.3)*dp->gradb*dp->gradb); in example5_energy()
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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-ft97ax.c | 118 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()
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H A D | integrator.c | 152 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()
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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 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() [all …]
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H A D | fun-kt.c | 111 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()
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H A D | fun-example.c | 82 pow(dp->rhob,4.0/3.0)*dp->gradb*dp->gradb); in example_energy()
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/dports/science/ergo/ergo-3.8/source/dft/ |
H A D | fun-cam.c | 832 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() [all …]
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H A D | fun-pw86x.c | 82 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()
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H A D | xc_evaluators.h | 199 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()
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H A D | fun-pw91x.c | 123 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 …]
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H A D | fun-optx.c | 99 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()
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H A D | fun-kt.c | 108 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()
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/dports/math/ideep/ideep-2.0.0-119-gb57539e/tests/ |
H A D | test_ideep_inner_product_backward_weights.cc | 66 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()
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/dports/science/octopus/octopus-10.5/src/hamiltonian/ |
H A D | hamiltonian_elec_inc.F90 | 479 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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