/dports/science/siesta/siesta-4.1.5/Tests/Reference/ |
H A D | fe_clust_noncollinear-gga.out | 245 redata: Recompute H after scf cycle = F 427 scf: 1 -2248.860027 -2299.160018 -2299.171948 0.579297 -3.170696 33.158321 430 scf: 2 -2315.500579 -2307.677774 -2307.711940 0.041413 -3.044393 28.308356 432 scf: 3 -2199.915739 -2300.937914 -2301.194378 0.570884 -2.736359 25.745948 434 scf: 4 -1653.608330 -2042.303644 -2042.304521 0.537523 -2.401050 87.902460 436 scf: 5 -2159.015466 -2102.416476 -2102.426367 0.104411 -2.465465 77.861799 438 scf: 6 -1996.128956 -2282.103476 -2282.105412 1.114826 -3.182160 40.993236 440 scf: 7 -2294.704376 -2288.520882 -2288.524286 0.024075 -3.252259 38.308695 442 scf: 8 -2178.087086 -2238.336091 -2238.339745 0.363962 -1.397827 53.709135 444 scf: 9 -2350.215400 -2303.619989 -2303.679726 0.200368 -1.632947 28.626377 [all …]
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H A D | mix_linear.out | 247 redata: Recompute H after scf cycle = F 456 scf: 1 -2188.621529 -2279.736880 -2280.290972 0.981529 -7.983581 45.033840 459 scf: 2 -2292.402970 -2286.252687 -2286.801094 0.043504 -7.833504 41.185476 461 scf: 3 -2297.587454 -2292.086088 -2292.625691 0.033123 -7.684543 37.445086 463 scf: 4 -2302.289718 -2297.345813 -2297.871921 0.024413 -7.537386 33.747762 465 scf: 5 -2306.431778 -2302.046515 -2302.552677 0.020280 -7.392361 30.031826 467 scf: 6 -2309.703078 -2306.030137 -2306.509519 0.021392 -7.249213 26.347102 469 scf: 7 -2311.805429 -2309.049408 -2309.497766 0.023436 -7.107384 22.959713 471 scf: 8 -2312.888783 -2311.054972 -2311.473455 0.020955 -6.966454 20.204882 473 scf: 9 -2313.424677 -2312.282994 -2312.677586 0.015537 -6.826408 18.207031 [all …]
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H A D | SOC_Pt2_xz.out | 248 redata: Recompute H after scf cycle = F 461 scf: 1 -2796.963782 -2801.346868 -2801.349417 0.650249 -3.047245 6.168858 464 scf: 2 -2801.613774 -2801.480870 -2801.483654 0.013344 -3.092346 5.997139 466 scf: 3 -2805.336975 -2804.453636 -2804.554760 0.469196 -4.507690 0.963184 468 scf: 4 -2803.574508 -2804.118797 -2804.170272 0.110988 -4.123524 1.209097 470 scf: 5 -2804.290047 -2804.376293 -2804.477798 0.150236 -4.809369 1.829318 472 scf: 6 -2800.573515 -2803.268756 -2803.428058 0.461789 -3.553431 3.923434 474 scf: 7 -2804.949606 -2804.498645 -2804.636787 0.409564 -4.178183 0.158969 476 scf: 8 -2804.474482 -2804.487447 -2804.627440 0.016026 -4.108705 0.285121 478 scf: 9 -2804.478364 -2804.482949 -2804.622787 0.014303 -4.070515 0.381363 [all …]
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H A D | SOC_Pt2_zy.out | 248 redata: Recompute H after scf cycle = F 461 scf: 1 -2796.963783 -2801.346869 -2801.349418 0.528120 -3.047245 6.558476 464 scf: 2 -2801.613775 -2801.480870 -2801.483655 0.012557 -3.092346 6.378930 466 scf: 3 -2805.336975 -2804.453637 -2804.554760 0.454585 -4.507689 0.938277 468 scf: 4 -2803.574509 -2804.118797 -2804.170272 0.109493 -4.123524 1.327167 470 scf: 5 -2804.290047 -2804.376293 -2804.477799 0.150040 -4.809369 1.805006 472 scf: 6 -2800.573508 -2803.268754 -2803.428056 0.317380 -3.553430 3.891503 474 scf: 7 -2804.949608 -2804.498645 -2804.636788 0.258564 -4.178183 0.142383 476 scf: 8 -2804.474482 -2804.487447 -2804.627440 0.010888 -4.108705 0.270769 478 scf: 9 -2804.478363 -2804.482949 -2804.622787 0.009222 -4.070514 0.367891 [all …]
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H A D | h2o_dipole_layer_field.out | 387 redata: Recompute H after scf cycle = F 481 scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) 482 scf: 1 -472.6763 -471.0000 -471.0000 1.38181 -9.4333 484 scf: 2 -516.5875 -446.0394 -446.0394 1.77248 2.7551 485 scf: 3 -464.9844 -466.5961 -466.5961 1.44103 -2.1222 486 scf: 4 -465.5088 -466.3804 -466.3804 1.44785 -1.9785 487 scf: 5 -464.9237 -466.6122 -466.6122 1.43900 -2.1394 488 scf: 6 -476.6356 -459.6899 -459.6899 1.91734-10.7176 489 scf: 7 -475.0757 -459.5530 -459.5530 1.91967-10.2557 490 scf: 8 -468.2902 -461.4806 -461.4806 1.78494 -8.0009 [all …]
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/dports/biology/iolib/io_lib-io_lib-1-14-10/progs/ |
H A D | scf_dump.c | 89 Scf *scf; in main() local 97 scf = read_scf(argv[1]); in main() 99 if (scf == NULL) { in main() 141 scf->bases[i].base, in main() 143 scf->bases[i].prob_A, in main() 144 scf->bases[i].prob_C, in main() 145 scf->bases[i].prob_G, in main() 146 scf->bases[i].prob_T, in main() 147 scf->bases[i].spare[0], in main() 190 printf("%.*s\n", (int)scf->header.comments_size, scf->comments); in main() [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/test/ |
H A D | test_h2o.py | 383 self.assertTrue(isinstance(scf.sfx2c1e(scf.HF(mol_r)), scf.rhf.RHF)) 384 self.assertTrue(isinstance(scf.sfx2c1e(scf.HF(mol_u)), scf.uhf.UHF)) 385 self.assertTrue(isinstance(scf.sfx2c1e(scf.HF(mol_r1)), scf.rohf.ROHF)) 389 self.assertTrue(isinstance(scf.density_fit(scf.HF(mol_r)), scf.rhf.RHF)) 390 self.assertTrue(isinstance(scf.density_fit(scf.HF(mol_u)), scf.uhf.UHF)) 391 self.assertTrue(isinstance(scf.density_fit(scf.HF(mol_r1)), scf.rohf.ROHF)) 395 self.assertTrue(isinstance(scf.newton(scf.HF(mol_r)), scf.rhf.RHF)) 396 self.assertTrue(isinstance(scf.newton(scf.HF(mol_u)), scf.uhf.UHF)) 397 self.assertTrue(isinstance(scf.newton(scf.HF(mol_r1)), scf.rohf.ROHF)) 398 self.assertTrue(isinstance(scf.newton(scf.HF(sym_mol_r)), scf.rhf_symm.RHF)) [all …]
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H A D | test_h2o_vdz.py | 21 from pyscf import scf 22 from pyscf.scf import dhf 41 rhf = scf.RHF(mol) 62 uhf = scf.UHF(mol) 67 rhf = scf.density_fit(scf.RHF(mol), 'weigend') 83 mf = scf.density_fit(scf.ROHF(mol), 'weigend') 88 uhf = scf.density_fit(scf.UHF(mol), 'weigend') 93 rhf = scf.RHF(mol) 99 uhf = scf.UHF(mol) 105 rhf = scf.RHF(mol) [all …]
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H A D | test_addons.py | 22 from pyscf import scf, dft 23 from pyscf.scf import addons 36 mf = scf.RHF(mol).run() 45 mf_u = scf.UHF(mol1).run() 50 sym_mf = scf.RHF(mol2).run() 168 mf = scf.RHF(mol) 174 mf = scf.RHF(mol) 186 mf = scf.UHF(mol) 192 mf = scf.RHF(mol) 208 mf = scf.RHF(mol) [all …]
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/dports/audio/praat/praat-6.2.03/external/glpk/ |
H A D | glpscf.c | 57 { SCF *scf; in scf_create_it() local 66 scf->n = 0; in scf_create_it() 71 scf->rank = 0; in scf_create_it() 75 scf->c = NULL; in scf_create_it() 78 return scf; in scf_create_it() 296 xassert(scf != scf); in transform() 340 s += f[f_loc(scf, i, k)] * c[f_loc(scf, k, j)]; in check_error() 475 scf->rank = estimate_rank(scf); in scf_update_exp() 592 { if (scf->rank < scf->n) in scf_solve_it() 603 scf->n = scf->rank = 0; in scf_reset_it() [all …]
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/dports/audio/xmixer/xmixer/ |
H A D | scf.c | 233 SCF *scf; in new_scf() local 242 scf->root = new_section (scf, SCF_ROOT); in new_scf() 285 scf->prev->next = scf->next; in remove_from_list() 288 scf->next->prev = scf->prev; in remove_from_list() 327 SCF *scf; in scf_set_mode() local 369 SCF *scf; in scf_set_array_mode() local 496 scf->fp = fopen (scf->fname, "rb"); in scf_open() 499 scf->fp = fopen (scf->fname, "wb"); in scf_open() 502 scf->fp = fopen (scf->fname, "wb+"); in scf_open() 539 scf->fp = fopen (scf->fname, "wb"); in scf_sync() [all …]
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/dports/math/igraph/igraph-0.9.5/vendor/glpk/bflib/ |
H A D | scf.c | 38 { switch (scf->type) in scf_r0_solve() 50 xassert(scf != scf); in scf_r0_solve() 73 { int n0 = scf->n0; in scf_s0_solve() 90 xassert(scf != scf); in scf_s0_solve() 111 { int nn = scf->nn; in scf_r_prod() 254 { int n = scf->n; in scf_a_solve() 299 { int n = scf->n; in scf_at_solve() 476 if (scf->nn == scf->nn_max) in scf_update_aug() 512 scf->nn++; in scf_update_aug() 515 scf->pp_ind[k] = scf->pp_inv[k] = k; in scf_update_aug() [all …]
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H A D | scfint.c | 55 switch (fi->scf.type) in scfint_factorize() 116 fi->scf.n = n; in scfint_factorize() 117 fi->scf.n0 = n; in scfint_factorize() 119 fi->scf.nn = 0; in scfint_factorize() 120 fi->scf.rr_ref = sva_alloc_vecs(fi->scf.sva, nn_max); in scfint_factorize() 121 fi->scf.ss_ref = sva_alloc_vecs(fi->scf.sva, nn_max); in scfint_factorize() 123 fi->scf.ifu.n = 0; in scfint_factorize() 139 int n = fi->scf.n; in scfint_update() 140 int n0 = fi->scf.n0; in scfint_update() 141 int nn = fi->scf.nn; in scfint_update() [all …]
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/dports/math/glpk/glpk-5.0/src/bflib/ |
H A D | scf.c | 38 { switch (scf->type) in scf_r0_solve() 50 xassert(scf != scf); in scf_r0_solve() 73 { int n0 = scf->n0; in scf_s0_solve() 90 xassert(scf != scf); in scf_s0_solve() 111 { int nn = scf->nn; in scf_r_prod() 254 { int n = scf->n; in scf_a_solve() 299 { int n = scf->n; in scf_at_solve() 476 if (scf->nn == scf->nn_max) in scf_update_aug() 512 scf->nn++; in scf_update_aug() 515 scf->pp_ind[k] = scf->pp_inv[k] = k; in scf_update_aug() [all …]
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H A D | scfint.c | 55 switch (fi->scf.type) in scfint_factorize() 116 fi->scf.n = n; in scfint_factorize() 117 fi->scf.n0 = n; in scfint_factorize() 119 fi->scf.nn = 0; in scfint_factorize() 120 fi->scf.rr_ref = sva_alloc_vecs(fi->scf.sva, nn_max); in scfint_factorize() 121 fi->scf.ss_ref = sva_alloc_vecs(fi->scf.sva, nn_max); in scfint_factorize() 123 fi->scf.ifu.n = 0; in scfint_factorize() 139 int n = fi->scf.n; in scfint_update() 140 int n0 = fi->scf.n0; in scfint_update() 141 int nn = fi->scf.nn; in scfint_update() [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/examples/scf/ |
H A D | 23-decorate_scf.py | 8 from pyscf import scf 46 mf = scf.density_fit(scf.sfx2c1e(scf.RHF(mol))) 55 mf = scf.sfx2c1e(scf.density_fit(scf.RHF(mol))) 65 e1 = scf.RHF(mol).kernel() 66 e2 = scf.RHF(mol).x2c().kernel() 75 mf = scf.newton(scf.RHF(mol)) 85 mf = scf.density_fit(scf.newton(scf.RHF(mol))) 86 mf = scf.RHF(mol).newton().density_fit() 95 mf = scf.newton(scf.density_fit(scf.RHF(mol))) 96 mf = scf.RHF(mol).density_fit().newton() [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/examples/dft/ |
H A D | 23-decorate_scf.py | 8 from pyscf import scf 46 mf = scf.density_fit(scf.sfx2c1e(scf.RHF(mol))) 55 mf = scf.sfx2c1e(scf.density_fit(scf.RHF(mol))) 65 e1 = scf.RHF(mol).kernel() 66 e2 = scf.RHF(mol).x2c().kernel() 75 mf = scf.newton(scf.RHF(mol)) 85 mf = scf.density_fit(scf.newton(scf.RHF(mol))) 86 mf = scf.RHF(mol).newton().density_fit() 95 mf = scf.newton(scf.density_fit(scf.RHF(mol))) 96 mf = scf.RHF(mol).density_fit().newton() [all …]
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/dports/science/octopus/octopus-10.5/src/scf/ |
H A D | scf.F90 | 175 if(scf%max_iter_berry < 0) scf%max_iter_berry = huge(scf%max_iter_berry) 317 if(scf%max_iter < 0) scf%max_iter = huge(scf%max_iter) 398 call mix_get_field(scf%smix, scf%mixfield) 562 call eigensolver_end(scf%eigens, scf%gr) 881 scf%rel_dens = scf%abs_dens / st%qtot 888 scf%rel_ev = scf%abs_ev / abs(evsum_out) 896 (scf%conv_abs_dens <= M_ZERO .or. scf%abs_dens <= scf%conv_abs_dens) .and. & 897 (scf%conv_rel_dens <= M_ZERO .or. scf%rel_dens <= scf%conv_rel_dens) .and. & 898 (scf%conv_abs_force <= M_ZERO .or. scf%abs_force <= scf%conv_abs_force) .and. & 899 (scf%conv_abs_ev <= M_ZERO .or. scf%abs_ev <= scf%conv_abs_ev) .and. & [all …]
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/dports/devel/llvm-devel/llvm-project-f05c95f10fc1d8171071735af8ad3a9e87633120/mlir/test/Dialect/SCF/ |
H A D | invalid.mlir | 32 scf.yield 42 {scf.yield}, 43 {scf.yield} 55 scf.yield 57 scf.yield 70 scf.yield 98 scf.yield 100 scf.yield 111 scf.yield 431 …// expected-error@+1 {{'scf.yield' op expects parent op to be one of 'scf.execute_region, scf.for,… [all …]
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/dports/devel/wasi-compiler-rt13/llvm-project-13.0.1.src/mlir/test/Dialect/SCF/ |
H A D | invalid.mlir | 32 scf.yield 42 {scf.yield}, 43 {scf.yield} 55 scf.yield 57 scf.yield 70 scf.yield 98 scf.yield 100 scf.yield 111 scf.yield 431 …// expected-error@+1 {{'scf.yield' op expects parent op to be one of 'scf.execute_region, scf.for,… [all …]
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/dports/devel/wasi-libcxx/llvm-project-13.0.1.src/mlir/test/Dialect/SCF/ |
H A D | invalid.mlir | 32 scf.yield 42 {scf.yield}, 43 {scf.yield} 55 scf.yield 57 scf.yield 70 scf.yield 98 scf.yield 100 scf.yield 111 scf.yield 431 …// expected-error@+1 {{'scf.yield' op expects parent op to be one of 'scf.execute_region, scf.for,… [all …]
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/dports/devel/llvm13/llvm-project-13.0.1.src/mlir/test/Dialect/SCF/ |
H A D | invalid.mlir | 32 scf.yield 42 {scf.yield}, 43 {scf.yield} 55 scf.yield 57 scf.yield 70 scf.yield 98 scf.yield 100 scf.yield 111 scf.yield 431 …// expected-error@+1 {{'scf.yield' op expects parent op to be one of 'scf.execute_region, scf.for,… [all …]
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/dports/devel/wasi-compiler-rt12/llvm-project-12.0.1.src/mlir/test/Dialect/SCF/ |
H A D | invalid.mlir | 32 scf.yield 42 {scf.yield}, 43 {scf.yield} 55 scf.yield 57 scf.yield 70 scf.yield 98 scf.yield 100 scf.yield 111 scf.yield 431 …// expected-error@+1 {{'scf.yield' op expects parent op to be one of 'scf.if, scf.for, scf.paralle… [all …]
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/dports/www/chromium-legacy/chromium-88.0.4324.182/third_party/llvm/mlir/test/Dialect/SCF/ |
H A D | invalid.mlir | 32 scf.yield 42 {scf.yield}, 43 {scf.yield} 55 scf.yield 57 scf.yield 70 scf.yield 98 scf.yield 100 scf.yield 111 scf.yield 431 …// expected-error@+1 {{'scf.yield' op expects parent op to be one of 'scf.if, scf.for, scf.paralle… [all …]
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/dports/devel/llvm12/llvm-project-12.0.1.src/mlir/test/Dialect/SCF/ |
H A D | invalid.mlir | 32 scf.yield 42 {scf.yield}, 43 {scf.yield} 55 scf.yield 57 scf.yield 70 scf.yield 98 scf.yield 100 scf.yield 111 scf.yield 431 …// expected-error@+1 {{'scf.yield' op expects parent op to be one of 'scf.if, scf.for, scf.paralle… [all …]
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