Home
last modified time | relevance | path

Searched refs:occu (Results 1 – 25 of 152) sorted by relevance

1234567

/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/util/
H A Dstring.py365 disordered_species = {str(sp) for sp, occu in disordered_site_composition.items()}
379 total_disordered_occu = sum([occu for sp, occu in comp if str(sp) in disordered_species])
395 for sp, occu in comp:
398 disordered_comp.append((sp, formula_double_format(occu / factor)))
403 variable_map[symbol] = occu / total_disordered_occu / factor
417 for sp, occu in disordered_comp:
419 if occu: # can be empty string if 1
422 disordered_formula.append(occu)
/dports/science/siesta/siesta-4.1.5/Src/
H A Ddftu.F229 nullify( occu, occu_old )
230 allocate( occu(maxdftu,maxdftu,nua,nspin) )
231 call memory( 'A', 'D', size(occu), 'hubbard_term' )
333 occu = 0.0_dp
459 occu(ko,ikb,kua,ispin) =
460 & occu(ko,ikb,kua,ispin) +
493 occu(1:ndftuproj,1:ndftuproj,ka,ispin) =
517 & (occu(ko,ikb,ka,ispin),ispin=1,nspin)
527 oc(ispin) = oc(ispin) + occu(ko,ko,ka,ispin)
550 if( .not. pop_conv ) occu_old = occu
[all …]
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/sirius/
H A Ddalcip.F550 integer*1 occu
551 allocatable occu(:,:),iel(:),npos(:)
575 allocate(occu(norb,ndet))
589 call giveoccij(occu(1,idet),idet,nd,ne,trou,part,nocc,norb)
598 if(occu(i,idet).eq.1)nsing=nsing+1
608 if(ndiff(occu(1,idet),occu(1,jdet),norb).eq.0)then
617 o=occu(io,inext)
618 occu(io,inext)=occu(io,jdet)
619 occu(io,jdet)=o
631 if(occu(k,kdet).eq.1)then
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/
H A Dprismatic.py34 for sp, occu in site.species.items():
41 occu,
H A Datat.py54 for sp, occu in sorted(site.species.items()):
59 species_str.append("{}={}".format(sp, occu))
H A Dcif.py465 for et, occu in els_occu.items():
469 new_atom_site_occupancy.append(str(occu))
986 occu = str2float(data["_atom_site_occupancy"][i])
988 occu = 1
990 if occu > 0:
993 comp_d = {el: occu}
1366 for sp, occu in sorted(site.species.items()):
1373 atom_site_occupancy.append(occu.__str__())
1403 for sp, occu in site.species.items():
1410 atom_site_occupancy.append(occu.__str__())
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/vis/
H A Dstructure_vtk.py274 for sp, occu in site.species.items():
353 for specie, occu in site.species.items():
354 radius += occu * (
359 total_occu += occu
363 for specie, occu in site.species.items():
370 start_angle += 360 * occu
512 if occu > myoccu:
514 myoccu = occu
576 if occu > myoccu:
578 myoccu = occu
[all …]
/dports/finance/skrooge/skrooge-2.26.1/skgbankmodeler/
H A Dskgrecurrentoperationobject.cpp134 int occu = qMax(this->getPeriodIncrement(), 1); in setTimeLimit() local
139 nbd = nbd / occu; in setTimeLimit()
141 nbd = nbd / (7 * occu); in setTimeLimit()
145 nbd = nbd / (365 * occu); in setTimeLimit()
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/
H A Dbond_valence.py212 for specie, occu in site.species.items():
368 for sp, occu in get_z_ordered_elmap(sites[0].species):
370 fractions.append(occu)
387 for specie, occu in get_z_ordered_elmap(sites[0].species):
511 for j, (el, occu) in enumerate(get_z_ordered_elmap(site.species)):
513 new_sp[specie] += occu
/dports/science/xtb/xtb-6.4.1/src/gfnff/
H A Dgfnff_qm.f9024 use xtb_scc_core, only : dmat, fermismear, occu
89 call occu(ndim,nel,nopen,ihomoa,ihomob,focca,foccb)
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/defects/
H A Dcorrections.py882 for eig, occu in kptset: # eig is eigenvalue and occu is occupation
883 if occu and (eig > shifted_cbm - self.resolution): # donor MB correction
884 … bf_corr += weight * spinfctr * occu * (eig - shifted_cbm) # "move the electrons down"
885 self.metadata["num_elec_cbm"] += weight * spinfctr * occu
886 elif (occu != core_occupation_value) and (
890 weight * spinfctr * (core_occupation_value - occu) * (shifted_vbm - eig)
892 … self.metadata["num_hole_vbm"] += weight * spinfctr * (core_occupation_value - occu)
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/diffraction/
H A Dneutron.py119 for sp, occu in site.species.items():
131 occus.append(occu)
H A Dxrd.py192 for sp, occu in site.species.items():
205 occus.append(occu)
/dports/lang/erlang-runtime24/otp-OTP-24.1.7/erts/emulator/sys/win32/
H A Dsys_time.c429 DWORD occu; in get_dst_switchtime() local
445 occu = dstinfo.wDay; in get_dst_switchtime()
461 --occu; in get_dst_switchtime()
467 while (occu > 0 && (day + 7 <= days_in)) { in get_dst_switchtime()
468 --occu; in get_dst_switchtime()
/dports/lang/erlang-runtime22/otp-OTP-22.3.4.24/erts/emulator/sys/win32/
H A Dsys_time.c426 DWORD occu; in get_dst_switchtime() local
442 occu = dstinfo.wDay; in get_dst_switchtime()
458 --occu; in get_dst_switchtime()
464 while (occu > 0 && (day + 7 <= days_in)) { in get_dst_switchtime()
465 --occu; in get_dst_switchtime()
/dports/lang/erlang-runtime23/otp-OTP-23.3.4.10/erts/emulator/sys/win32/
H A Dsys_time.c426 DWORD occu; in get_dst_switchtime() local
442 occu = dstinfo.wDay; in get_dst_switchtime()
458 --occu; in get_dst_switchtime()
464 while (occu > 0 && (day + 7 <= days_in)) { in get_dst_switchtime()
465 --occu; in get_dst_switchtime()
/dports/lang/erlang-wx/otp-OTP-24.1.7/erts/emulator/sys/win32/
H A Dsys_time.c429 DWORD occu; in get_dst_switchtime() local
445 occu = dstinfo.wDay; in get_dst_switchtime()
461 --occu; in get_dst_switchtime()
467 while (occu > 0 && (day + 7 <= days_in)) { in get_dst_switchtime()
468 --occu; in get_dst_switchtime()
/dports/lang/erlang/otp-OTP-24.1.7/erts/emulator/sys/win32/
H A Dsys_time.c429 DWORD occu; in get_dst_switchtime() local
445 occu = dstinfo.wDay; in get_dst_switchtime()
461 --occu; in get_dst_switchtime()
467 while (occu > 0 && (day + 7 <= days_in)) { in get_dst_switchtime()
468 --occu; in get_dst_switchtime()
/dports/lang/erlang-java/otp-OTP-24.1.7/erts/emulator/sys/win32/
H A Dsys_time.c429 DWORD occu; in get_dst_switchtime() local
445 occu = dstinfo.wDay; in get_dst_switchtime()
461 --occu; in get_dst_switchtime()
467 while (occu > 0 && (day + 7 <= days_in)) { in get_dst_switchtime()
468 --occu; in get_dst_switchtime()
/dports/lang/erlang-runtime21/otp-OTP-21.3.8.24/erts/emulator/sys/win32/
H A Dsys_time.c426 DWORD occu; in get_dst_switchtime() local
442 occu = dstinfo.wDay; in get_dst_switchtime()
458 --occu; in get_dst_switchtime()
464 while (occu > 0 && (day + 7 <= days_in)) { in get_dst_switchtime()
465 --occu; in get_dst_switchtime()
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/core/
H A Dsites.py262 for spec, occu in self.species.items():
266 d["occu"] = occu
614 for spec, occu in self._species.items():
618 d["occu"] = occu
/dports/net/kf5-kcalendarcore/kcalendarcore-5.89.0/autotests/data/RecurrenceRule/RFC2445/
H A DRFC2445_RRULETest21.ics25 DESCRIPTION:Every 18 months on the 10th thru 15th of the month for 10 occu
H A DRFC2445_RRULETest24.ics25 DESCRIPTION:Every other year on January\, February\, and March for 10 occu
/dports/finance/skrooge/skrooge-2.26.1/plugins/import/skrooge_import_gsb/
H A Dskgimportplugingsb.cpp431 int occu = 1; in importFile() local
444 occu = 2; in importFile()
447 occu = 3; in importFile()
453 … occu = SKGServices::stringToInt(getAttribute(transaction, QStringLiteral("Pep"))); in importFile()
467 IFOKDO(err, recuObj.setPeriodIncrement(occu)) in importFile()
/dports/science/afni/afni-AFNI_21.3.16/src/svm/
H A Dsvm_common.h178 long *occu; member

1234567