| /dports/science/py-pymol/pymol-open-source-2.4.0/layer2/ |
| H A D | Mol2Typing.cpp | 18 static bool isGuanidiniumCarbon(ObjectMolecule * obj, int atm) { in isGuanidiniumCarbon()
40 static bool isAromaticAtom(ObjectMolecule * obj, int atm) { in isAromaticAtom()
59 static bool isCarboxylateOrPhosphateOxygen(ObjectMolecule * obj, int atm) { in isCarboxylateOrPhosphateOxygen()
100 static int sulfurCountOxygenNeighbors(ObjectMolecule * obj, int atm) { in sulfurCountOxygenNeighbors()
120 const char * getMOL2Type(ObjectMolecule * obj, int atm) { in getMOL2Type()
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| H A D | HydrogenAdder.cpp | 24 void AppendAtomVertex(CoordSet* cs, unsigned atm, const float* v) in AppendAtomVertex()
57 const CoordSet* cs, unsigned atm, float *normal, in get_planer_normal_cs()
130 ObjectMolecule* I, CoordSet* cs, unsigned atm, bool h_fix) in ObjectMoleculeSetMissingNeighborCoords()
286 for (unsigned atm = 0; atm < n_atom_old; atm++) { in ObjectMoleculeAddSeleHydrogensRefactored() local
306 for (unsigned atm = 0; atm < n_atom_old; ++atm) { in ObjectMoleculeAddSeleHydrogensRefactored() local
361 auto atm = cs->IdxToAtm[idx]; in ObjectMoleculeAddSeleHydrogensRefactored() local
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| /dports/math/yices/yices-2.6.2/src/solvers/bv/ |
| H A D | bv_atomtable.h | 86 static inline bvatm_tag_t bvatm_tag(bvatm_t *atm) { in bvatm_tag()
90 static inline bool bvatm_is_eq(bvatm_t *atm) { in bvatm_is_eq()
94 static inline bool bvatm_is_ge(bvatm_t *atm) { in bvatm_is_ge()
98 static inline bool bvatm_is_sge(bvatm_t *atm) { in bvatm_is_sge()
102 static inline bool bvatm_is_marked(bvatm_t *atm) { in bvatm_is_marked()
106 static inline void bvatm_set_mark(bvatm_t *atm) { in bvatm_set_mark()
115 static inline bvar_t bvatm_bvar(bvatm_t *atm) { in bvatm_bvar()
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| /dports/science/libcint/libcint-5.1.0/src/ |
| H A D | cint2e_f12.c | 12 CACHE_SIZE_T int2e_stg_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, in int2e_stg_sph()
21 void int2e_stg_optimizer(CINTOpt **opt, FINT *atm, FINT natm, in int2e_stg_optimizer()
28 CACHE_SIZE_T int2e_yp_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, in int2e_yp_sph()
37 void int2e_yp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, in int2e_yp_optimizer()
65 void int2e_yp_ip1_optimizer(CINTOpt **opt, FINT *atm, FINT natm, in int2e_yp_ip1_optimizer()
70 CACHE_SIZE_T int2e_yp_ip1_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, in int2e_yp_ip1_sph()
85 CACHE_SIZE_T int2e_stg_ip1_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, in int2e_stg_ip1_sph()
101 void int2e_yp_ipip1_optimizer(CINTOpt **opt, FINT *atm, FINT natm, in int2e_yp_ipip1_optimizer()
106 CACHE_SIZE_T int2e_yp_ipip1_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, in int2e_yp_ipip1_sph()
137 void int2e_yp_ipvip1_optimizer(CINTOpt **opt, FINT *atm, FINT natm, in int2e_yp_ipvip1_optimizer()
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| H A D | optimizer.c | 21 void CINTinit_2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, in CINTinit_2e_optimizer()
33 void CINTinit_optimizer(CINTOpt **opt, FINT *atm, FINT natm, in CINTinit_optimizer()
73 void CINTno_optimizer(CINTOpt **opt, FINT *atm, FINT natm, in CINTno_optimizer()
119 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) in gen_idx()
176 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) in CINTall_1e_optimizer()
186 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) in CINTall_2e_optimizer()
196 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) in CINTall_3c2e_optimizer()
206 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) in CINTall_2c2e_optimizer()
310 void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, in CINTOpt_set_log_maxc()
375 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) in CINTOpt_setij()
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| /dports/science/libcint/libcint-5.1.0/src/autocode/ |
| H A D | int3c2e.c | 73 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int3c2e_ip1_cart()
81 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int3c2e_ip1_sph()
89 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int3c2e_ip1_spinor()
154 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int3c2e_ip2_cart()
162 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int3c2e_ip2_sph()
170 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int3c2e_ip2_spinor()
219 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int3c2e_pvp1_cart()
227 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int3c2e_pvp1_sph()
235 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int3c2e_pvp1_spinor()
288 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int3c2e_pvxp1_cart()
[all …]
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| H A D | grad1.c | 46 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_ipovlp_cart()
54 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_ipovlp_sph()
62 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_ipovlp_spinor()
100 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_ovlpip_cart()
108 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_ovlpip_sph()
116 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_ovlpip_spinor()
190 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_ipkin_cart()
199 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_ipkin_sph()
208 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_ipkin_spinor()
283 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_kinip_cart()
[all …]
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| H A D | dkb.c | 84 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_spspsp_cart()
92 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_spspsp_sph()
100 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_spspsp_spinor()
144 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_spnuc_cart()
152 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_spnuc_sph()
160 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_spnuc_spinor()
228 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_spv1_cart()
236 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_spv1_sph()
244 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_spv1_spinor()
312 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_vsp1_cart()
[all …]
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| H A D | hess.c | 68 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_ipipovlp_cart()
76 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_ipipovlp_sph()
84 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_ipipovlp_spinor()
144 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_ipovlpip_cart()
152 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_ipovlpip_sph()
160 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_ipovlpip_spinor()
316 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_ipipkin_cart()
325 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_ipipkin_sph()
334 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_ipipkin_spinor()
491 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_ipkinip_cart()
[all …]
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| H A D | intor3.c | 60 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_sigma_cart()
68 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_sigma_sph()
76 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_sigma_spinor()
142 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_spsigmasp_cart()
150 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_spsigmasp_sph()
158 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_spsigmasp_spinor()
208 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_srsr_cart()
216 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_srsr_sph()
224 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_srsr_spinor()
264 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_sr_cart()
[all …]
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| H A D | intor1.c | 52 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_kin_cart()
61 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_kin_sph()
70 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_kin_spinor()
125 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_ia01p_cart()
133 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_ia01p_sph()
141 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_ia01p_spinor()
189 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_giao_irjxp_cart()
197 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_giao_irjxp_sph()
205 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_giao_irjxp_spinor()
257 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_cg_irxp_cart()
[all …]
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| H A D | gaunt1.c | 88 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_ssp1ssp2_cart()
97 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_ssp1ssp2_sph()
106 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_ssp1ssp2_spinor()
186 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_ssp1sps2_cart()
195 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_ssp1sps2_sph()
204 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_ssp1sps2_spinor()
284 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_sps1ssp2_cart()
293 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_sps1ssp2_sph()
302 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_sps1ssp2_spinor()
382 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_sps1sps2_cart()
[all …]
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| H A D | intor2.c | 82 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_ig1_cart()
103 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_ig1_sph()
124 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_ig1_spinor()
217 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_gg1_cart()
238 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_gg1_sph()
259 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_gg1_spinor()
356 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_g1g2_cart()
387 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_g1g2_sph()
418 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_g1g2_spinor()
495 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_p1vxp1_cart()
[all …]
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| H A D | int1e_grids1.c | 51 void int1e_grids_ip_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *en… in int1e_grids_ip_optimizer()
56 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_grids_ip_cart()
64 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_grids_ip_sph()
72 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_grids_ip_spinor()
137 void int1e_grids_ipvip_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double … in int1e_grids_ipvip_optimizer()
142 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_grids_ipvip_cart()
150 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_grids_ipvip_sph()
158 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_grids_ipvip_spinor()
218 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_grids_spvsp_cart()
226 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int1e_grids_spvsp_sph()
[all …]
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| H A D | breit1.c | 188 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_gauge_r1_ssp1ssp2_cart()
197 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_gauge_r1_ssp1ssp2_sph()
206 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_gauge_r1_ssp1ssp2_spinor()
386 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_gauge_r1_ssp1sps2_cart()
395 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_gauge_r1_ssp1sps2_sph()
404 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_gauge_r1_ssp1sps2_spinor()
584 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_gauge_r1_sps1ssp2_cart()
593 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_gauge_r1_sps1ssp2_sph()
602 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_gauge_r1_sps1ssp2_spinor()
782 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_gauge_r1_sps1sps2_cart()
[all …]
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| H A D | grad2.c | 74 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_ip1_cart()
82 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_ip1_sph()
90 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_ip1_spinor()
156 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_ip2_cart()
164 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_ip2_sph()
172 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_ip2_spinor()
270 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_ipspsp1_cart()
278 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_ipspsp1_sph()
286 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_ipspsp1_spinor()
384 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { in int2e_ip1spsp2_cart()
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/vhf/ |
| H A D | optimizer.c | 30 void CVHFinit_optimizer(CVHFOpt **opt, int *atm, int natm, in CVHFinit_optimizer()
62 int *atm, int *bas, double *env) in CVHFnoscreen()
68 int *atm, int *bas, double *env) in CVHFnr_schwarz_cond()
88 int *atm, int *bas, double *env) in CVHFnrs8_prescreen()
118 int *atm, int *bas, double *env) in CVHFnrs8_vj_prescreen()
142 int *atm, int *bas, double *env) in CVHFnrs8_vk_prescreen()
172 int *atm, int *bas, double *env) in CVHFr_vknoscreen()
229 int *atm, int *bas, double *env) in CVHFnr3c2e_schwarz_cond()
261 int *ao_loc, int *atm, int natm, in CVHFsetnr_direct_scf()
281 int *ao_loc, int *atm, int natm, in CVHFset_int2e_q_cond()
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| H A D | hessian_screen.c | 45 int *atm, int *bas, double *env) in CVHFgrad_jk_prescreen()
71 int *ao_loc, int *atm, int natm, in CVHFgrad_jk_direct_scf()
142 int *atm, int natm, int *bas, int nbas, double *env) in CVHFgrad_jk_direct_scf_dm()
180 int *atm, int *bas, double *env) in CVHFip1ip2_prescreen()
206 int *ao_loc, int *atm, int natm, in CVHFip1ip2_direct_scf()
213 int *atm, int natm, int *bas, int nbas, double *env) in CVHFip1ip2_direct_scf_dm()
224 int *atm, int *bas, double *env) in CVHFipip1_prescreen()
251 int *ao_loc, int *atm, int natm, in CVHFipip1_direct_scf()
335 int *atm, int natm, int *bas, int nbas, double *env) in CVHFipip1_direct_scf_dm()
346 int *atm, int *bas, double *env) in CVHFipvip1_prescreen()
[all …]
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| H A D | rkb_screen.c | 40 int *atm, int *bas, double *env) in CVHFrkbllll_prescreen()
69 int *atm, int *bas, double *env) in CVHFrkbllll_vkscreen()
89 int *atm, int *bas, double *env) in CVHFrkbssll_prescreen()
121 int *atm, int *bas, double *env) in CVHFrkbssll_vkscreen()
146 int *ao_loc, int *atm, int natm, in set_qcond()
192 int *ao_loc, int *atm, int natm, in CVHFrkbllll_direct_scf()
205 int *ao_loc, int *atm, int natm, in CVHFrkbssss_direct_scf()
219 int *ao_loc, int *atm, int natm, in CVHFrkbssll_direct_scf()
264 int *ao_loc, int *atm, int natm, in CVHFrkbllll_direct_scf_dm()
278 int *ao_loc, int *atm, int natm, in CVHFrkbssss_direct_scf_dm()
[all …]
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| /dports/science/cdk/cdk-cdk-2.3/legacy/src/test/java/org/openscience/cdk/atomtype/ |
| H A D | MMFF94AtomTypeMatcherTest.java | 71 MMFF94AtomTypeMatcher atm = new MMFF94AtomTypeMatcher(); in setUpTestMolecule() local
187 MMFF94AtomTypeMatcher atm = new MMFF94AtomTypeMatcher(); in testFindMatchingAtomType_IAtomContainer_IAtom_Methanol() local
221 MMFF94AtomTypeMatcher atm = new MMFF94AtomTypeMatcher(); in testFindMatchingAtomType_IAtomContainer_IAtom_Methylamine() local
256 MMFF94AtomTypeMatcher atm = new MMFF94AtomTypeMatcher(); in testFindMatchingAtomType_IAtomContainer_IAtom_Ethoxyethane() local
288 MMFF94AtomTypeMatcher atm = new MMFF94AtomTypeMatcher(); in testFindMatchingAtomType_IAtomContainer_IAtom_Methanethiol() local
320 MMFF94AtomTypeMatcher atm = new MMFF94AtomTypeMatcher(); in testFindMatchingAtomType_IAtomContainer_IAtom_Chloromethane() local
371 MMFF94AtomTypeMatcher atm = new MMFF94AtomTypeMatcher(); in testFindMatchingAtomType_IAtomContainer_IAtom_Benzene() local
402 MMFF94AtomTypeMatcher atm = new MMFF94AtomTypeMatcher(); in testFindMatchingAtomType_IAtomContainer_IAtom_Water() local
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/pbc/ |
| H A D | optimizer.c | 25 void PBCinit_optimizer(PBCOpt **opt, int *atm, int natm, in PBCinit_optimizer()
49 int PBCnoscreen(int *shls, PBCOpt *opt, int *atm, int *bas, double *env) in PBCnoscreen()
54 int PBCrcut_screen(int *shls, PBCOpt *opt, int *atm, int *bas, double *env) in PBCrcut_screen()
72 int *atm, int natm, int *bas, int nbas, double *env) in PBCset_rcut_cond()
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| /dports/misc/vxl/vxl-3.3.2/contrib/brl/bbas/brad/ |
| H A D | brad_atmospheric_parameters.cxx | 12 std::ostream& operator<<(std::ostream& s, brad_atmospheric_parameters const& atm) in operator <<()
23 std::istream& operator>>(std::istream& s, brad_atmospheric_parameters& atm) in operator >>()
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| /dports/science/openbabel/openbabel-3.1.1/src/ops/ |
| H A D | neutralize.cpp | 83 OBAtom* atm = &*atmit; in Do() local
109 bool OpNeutralize::NoNegativelyChargedNbr(OBAtom *atm) in NoNegativelyChargedNbr()
118 bool OpNeutralize::NoPositivelyChargedNbr(OBAtom *atm) in NoPositivelyChargedNbr()
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| /dports/science/hdf/hdf-4.2.15/hdf/src/ |
| H A D | atom.c | 282 VOIDP HAPatom_object(atom_t atm /* IN: Atom to retrieve object for */ in HAPatom_object()
352 group_t HAatom_group(atom_t atm /* IN: Atom to retrieve group for */ in HAatom_group()
385 VOIDP HAremove_atom(atom_t atm /* IN: Atom to remove */ in HAremove_atom()
527 static atom_info_t *HAIfind_atom(atom_t atm /* IN: Atom to retrieve atom for */ in HAIfind_atom()
631 static void HAIrelease_atom_node(atom_info_t *atm) in HAIrelease_atom_node()
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| /dports/science/py-pymol/pymol-open-source-2.4.0/layer3/ |
| H A D | RingFinder.cpp | 4 void AbstractRingFinder::recursion(int atm, int depth) in recursion()
37 void AbstractRingFinder::apply(ObjectMolecule* obj, int atm) in apply()
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