/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/LCAO/ |
H A D | CuspCorrectionConstruction.cpp | 76 for (int mo_idx = 0; mo_idx < orbital_set_size; mo_idx++) in applyCuspCorrection() local 78 … computeRadialPhiBar(&targetPtcl, &sourcePtcl, mo_idx, ic, &phi, xgrid, rad_orb, info(ic, mo_idx)); in applyCuspCorrection() 82 cot->addSpline(mo_idx, radial_spline); in applyCuspCorrection() 98 …computeRadialPhiBar(&targetPtcl, &sourcePtcl, mo_idx, ic, &phi, pos, output_orb, info(ic, mo_idx)); in applyCuspCorrection() 131 for (int mo_idx = 0; mo_idx < orbital_set_size; mo_idx++) in saveCusp() local 135 num0 << mo_idx; in saveCusp() 141 C << info(center_idx, mo_idx).C; in saveCusp() 144 sg << info(center_idx, mo_idx).sg; in saveCusp() 147 rc << info(center_idx, mo_idx).Rc; in saveCusp() 226 for (int mo_idx = start_mo; mo_idx < end_mo; mo_idx++) in generateCuspInfo() local [all …]
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H A D | SoaCuspCorrectionBasisSet.h | 55 inline void addSpline(int mo_idx, OneDimQuinticSpline<T1>& radial_spline) in addSpline() argument 57 AOs.add_spline(mo_idx, radial_spline); in addSpline()
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/tests/ |
H A D | gen_cusp_corr.py | 340 for mo_idx in range(7): 370 for mo_idx in range(7): 371 final_v = mo_v[mo_idx] 372 final_g = mo_g[mo_idx, :] 373 final_l = mo_l[mo_idx] 380 print(' # MO %d'%mo_idx) 416 for mo_idx in range(13): 417 final_v = mo_v[mo_idx] 418 final_g = mo_g[mo_idx, :] 419 final_l = mo_l[mo_idx] [all …]
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H A D | test_soa_cusp_corr.cpp | 167 int mo_idx = 0; variable 168 …computeRadialPhiBar(&elec, &ions, mo_idx, center_idx, &phi, xgrid, rad_orb, info(center_idx, mo_id… 184 mo_idx = 1; 185 …computeRadialPhiBar(&elec, &ions, mo_idx, center_idx, &phi, xgrid, rad_orb, info(center_idx, mo_id… 214 mo_idx = 0; 215 …computeRadialPhiBar(&elec, &ions, mo_idx, center_idx, &phi, xgrid, rad_orb, info(center_idx, mo_id…
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H A D | gaussian_orbitals.py | 351 def eval_v_one_MO(self, x, y, z, mo_idx): argument 353 mo_val = np.dot(self.MO_matrix[mo_idx, :], ao_vals) 364 def eval_vgl_one_MO(self, x, y, z, mo_idx): argument 366 mo_val = np.dot(self.MO_matrix[mo_idx, :], ao_vals) 367 mo_g = np.dot(self.MO_matrix[mo_idx, :], ao_g) 368 mo_l = np.dot(self.MO_matrix[mo_idx, :], ao_l)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mp/ |
H A D | gmp2.py | 245 mo_idx = mp.get_frozen_mask() 247 self.orbspin = mo_coeff.orbspin[mo_idx] 248 mo_coeff = lib.tag_array(mo_coeff[:,mo_idx], orbspin=self.orbspin) 251 mo_coeff = mo_coeff[:,mo_idx] 253 self.orbspin = orbspin[mo_idx] 258 self.mo_energy = mp._scf.mo_energy[mo_idx]
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H A D | ump2.py | 468 mo_idx = mp.get_frozen_mask() 469 mo_a = mo_coeff[0][:,mo_idx[0]] 470 mo_b = mo_coeff[1][:,mo_idx[1]] 474 self.mo_energy = (mp._scf.mo_energy[0][mo_idx[0]], 475 mp._scf.mo_energy[1][mo_idx[1]])
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/dports/games/tomenet/tomenet-4.6.0/src/server/ |
H A D | quests.c | 1004 q_questor->mo_idx = m_idx; 1169 q_questor->mo_idx = o_idx; 1523 if (m_idx == q_questor->mo_idx) { 1566 if (o_idx == q_questor->mo_idx) { 2194 …note_spot_depth(&m_list[q_questor->mo_idx].wpos, m_list[q_questor->mo_idx].fy, m_list[q_questor->m… 2196 …everyone_lite_spot(&m_list[q_questor->mo_idx].wpos, m_list[q_questor->mo_idx].fy, m_list[q_questor… 2206 monster_type *m_ptr = &m_list[q_questor->mo_idx]; 2243 monster_type *m_ptr = &m_list[q_questor->mo_idx]; 2351 zcave[ny][nx].m_idx = q_questor->mo_idx; 2354 update_mon(q_questor->mo_idx, TRUE); [all …]
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H A D | quests.h | 130 s16b mo_idx; /* union of m_idx and o_idx :-p */ member
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H A D | monster2.c | 620 …d->%d\n", m_list[i].quest, m_list[i].questor_idx, q_ptr->questor[m_list[i].questor_idx].mo_idx, i); in compact_monsters() 622 q_ptr->questor[m_list[i].questor_idx].mo_idx = i; in compact_monsters() 624 …d->%d\n", m_list[i].quest, m_list[i].questor_idx, q_ptr->questor[m_list[i].questor_idx].mo_idx, i); in compact_monsters()
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H A D | save.c | 2666 wr_s16b(q_questor->mo_idx); in save_quests_file()
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H A D | object2.c | 459 …d\n", o_list[z].quest - 1, o_list[z].questor_idx, q_ptr->questor[o_list[z].questor_idx].mo_idx, z); 461 q_ptr->questor[o_list[z].questor_idx].mo_idx = z; 463 …d\n", o_list[z].quest - 1, o_list[z].questor_idx, q_ptr->questor[o_list[z].questor_idx].mo_idx, z);
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H A D | cmd3.c | 452 } else q_ptr->questor[o_ptr->questor_idx].mo_idx = o_idx;
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H A D | load2.c | 4068 rd_s16b(&q_questor->mo_idx); in load_quests_file()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/ |
H A D | gccsd.py | 334 mo_idx = ccsd.get_frozen_mask(mycc) 336 self.orbspin = mo_coeff.orbspin[mo_idx] 337 mo_coeff = lib.tag_array(mo_coeff[:,mo_idx], orbspin=self.orbspin) 340 mo_coeff = mo_coeff[:,mo_idx] 342 self.orbspin = orbspin[mo_idx]
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H A D | uccsd.py | 802 mo_idx = mycc.get_frozen_mask() 804 (mo_coeff[0][:,mo_idx[0]], mo_coeff[1][:,mo_idx[1]])
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/ |
H A D | BasisSetBase.h | 168 virtual bool is_S_orbital(int mo_idx, int ao_idx) { return false; } in is_S_orbital()
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/dports/www/ilias/ILIAS-5.4.25/setup/sql/ |
H A D | ilias3.sql | 11709 KEY `mo_idx` (`mob_id`)
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/dports/www/ilias6/ILIAS-6.14/setup/sql/ |
H A D | ilias3.sql | 12187 KEY `mo_idx` (`mob_id`)
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