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Searched refs:mo_idx (Results 1 – 19 of 19) sorted by relevance

/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/LCAO/
H A DCuspCorrectionConstruction.cpp76 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
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H A DSoaCuspCorrectionBasisSet.h55 inline void addSpline(int mo_idx, OneDimQuinticSpline<T1>& radial_spline) in addSpline() argument
57 AOs.add_spline(mo_idx, radial_spline); in addSpline()
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/tests/
H A Dgen_cusp_corr.py340 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]
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H A Dtest_soa_cusp_corr.cpp167 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…
H A Dgaussian_orbitals.py351 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)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mp/
H A Dgmp2.py245 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]
H A Dump2.py468 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]])
/dports/games/tomenet/tomenet-4.6.0/src/server/
H A Dquests.c1004 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);
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H A Dquests.h130 s16b mo_idx; /* union of m_idx and o_idx :-p */ member
H A Dmonster2.c620 …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()
H A Dsave.c2666 wr_s16b(q_questor->mo_idx); in save_quests_file()
H A Dobject2.c459 …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);
H A Dcmd3.c452 } else q_ptr->questor[o_ptr->questor_idx].mo_idx = o_idx;
H A Dload2.c4068 rd_s16b(&q_questor->mo_idx); in load_quests_file()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/
H A Dgccsd.py334 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]
H A Duccsd.py802 mo_idx = mycc.get_frozen_mask()
804 (mo_coeff[0][:,mo_idx[0]], mo_coeff[1][:,mo_idx[1]])
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/
H A DBasisSetBase.h168 virtual bool is_S_orbital(int mo_idx, int ao_idx) { return false; } in is_S_orbital()
/dports/www/ilias/ILIAS-5.4.25/setup/sql/
H A Dilias3.sql11709 KEY `mo_idx` (`mob_id`)
/dports/www/ilias6/ILIAS-6.14/setup/sql/
H A Dilias3.sql12187 KEY `mo_idx` (`mob_id`)