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/dports/science/siesta/siesta-4.1.5/Tests/Reference/
H A Dfe_clust_noncollinear-gga.out245 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 …]
H A Dmix_linear.out247 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 …]
H A DSOC_Pt2_xz.out248 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 …]
H A DSOC_Pt2_zy.out248 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 …]
H A Dh2o_dipole_layer_field.out387 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 …]
/dports/biology/iolib/io_lib-io_lib-1-14-10/progs/
H A Dscf_dump.c89 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/test/
H A Dtest_h2o.py383 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 …]
H A Dtest_h2o_vdz.py21 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 …]
H A Dtest_addons.py22 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 …]
/dports/audio/praat/praat-6.2.03/external/glpk/
H A Dglpscf.c57 { 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 …]
/dports/audio/xmixer/xmixer/
H A Dscf.c233 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 …]
/dports/math/igraph/igraph-0.9.5/vendor/glpk/bflib/
H A Dscf.c38 { 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 …]
H A Dscfint.c55 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 …]
/dports/math/glpk/glpk-5.0/src/bflib/
H A Dscf.c38 { 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 …]
H A Dscfint.c55 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/examples/scf/
H A D23-decorate_scf.py8 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/examples/dft/
H A D23-decorate_scf.py8 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 …]
/dports/science/octopus/octopus-10.5/src/scf/
H A Dscf.F90175 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 …]
/dports/devel/llvm-devel/llvm-project-f05c95f10fc1d8171071735af8ad3a9e87633120/mlir/test/Dialect/SCF/
H A Dinvalid.mlir32 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 …]
/dports/devel/wasi-compiler-rt13/llvm-project-13.0.1.src/mlir/test/Dialect/SCF/
H A Dinvalid.mlir32 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 …]
/dports/devel/wasi-libcxx/llvm-project-13.0.1.src/mlir/test/Dialect/SCF/
H A Dinvalid.mlir32 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 …]
/dports/devel/llvm13/llvm-project-13.0.1.src/mlir/test/Dialect/SCF/
H A Dinvalid.mlir32 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 …]
/dports/devel/wasi-compiler-rt12/llvm-project-12.0.1.src/mlir/test/Dialect/SCF/
H A Dinvalid.mlir32 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 …]
/dports/www/chromium-legacy/chromium-88.0.4324.182/third_party/llvm/mlir/test/Dialect/SCF/
H A Dinvalid.mlir32 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 …]
/dports/devel/llvm12/llvm-project-12.0.1.src/mlir/test/Dialect/SCF/
H A Dinvalid.mlir32 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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