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Searched refs:efermi (Results 1 – 25 of 160) sorted by relevance

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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/scf_dft/
H A Ddft_densm.F145 efermi(1)=0.d0
146 efermi(2)=0.d0
164 efermi(2)=efermi(1)
279 double precision efermi
309 11 emax=efermi+step
310 emin=efermi-step
322 , efermi,emax,emin
341 , efermi,emax,emin
351 emax=efermi
355 emin=efermi
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/scf_dft/
H A Ddft_densm.F145 efermi(1)=0.d0
146 efermi(2)=0.d0
164 efermi(2)=efermi(1)
279 double precision efermi
309 11 emax=efermi+step
310 emin=efermi-step
322 , efermi,emax,emin
341 , efermi,emax,emin
351 emax=efermi
355 emin=efermi
[all …]
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/electronic_structure/
H A Ddos.py57 self.efermi = efermi
89 return 0.0, self.efermi, self.efermi
201 self.efermi = efermi
302 return 0.0, self.efermi, self.efermi
400 "efermi": self.efermi,
435 dos.efermi,
463 if evbm < self.efermi < ecbm:
464 eref = self.efermi
622 "efermi": self.efermi,
657 total_dos.efermi,
[all …]
H A Dcohp.py51 self.efermi = efermi
96 "efermi": self.efermi,
285 avg_cohp.efermi,
391 efermi=self.efermi,
444 efermi=first_cohpobject.efermi,
503 efermi=first_cohpobject.efermi,
571 self.efermi,
585 efermi = d["efermi"]
752 efermi = cohp_file.efermi
761 energies += efermi
[all …]
H A Dbandstructure.py208 efermi, argument
239 self.efermi = efermi
343 …if np.any(values[i, :] - self.efermi < -efermi_tol) and np.any(values[i, :] - self.efermi > efermi…
608 "efermi": self.efermi,
750 efermi, argument
785 efermi,
969 "efermi": self.efermi,
1156 if efermi is None:
1157 efermi = sum([b.efermi for b in list_bs]) / len(list_bs)
1188 efermi,
[all …]
/dports/science/elk/elk-7.2.42/src/
H A Doccupy.f9052 efermi=0.5d0*(e0+e1)
61 x=(efermi-e)*t1
68 e0=efermi
70 e1=efermi
83 x=(evalsv(ist,ik)-efermi)*t1
105 if (e.lt.efermi) then
129 if (t1.le.efermi) then
H A Dgenspchi0.f9098 if (abs(evalsv(ist,jk)-efermi).lt.emaxrf) then
105 if (abs(evalsv(jst,jkq)-efermi).lt.emaxrf) then
147 if ((ei.gt.efermi).and.(ej.le.efermi)) then
149 else if ((ei.le.efermi).and.(ej.gt.efermi)) then
H A Doccupyulr.f9036 efermi=0.5d0*(e0+e1)
46 x=(efermi-e)*t1
53 e0=efermi
55 e1=efermi
H A Dgenvchi0.f9047 if (abs(evalsv(ist,jk)-efermi).lt.emaxrf) then
54 if (abs(evalsv(jst,jkq)-efermi).lt.emaxrf) then
111 if ((ei.gt.efermi).and.(ej.le.efermi)) then
113 else if ((ei.le.efermi).and.(ej.gt.efermi)) then
H A Dfermisurf.f90100 if ((e0.lt.efermi).and.(e1.gt.efermi)) then
114 prd=product(evalsv(ist0:ist1,ik)-efermi)
128 write(50,'(3G18.10,40F14.8)') vpc(:,i),evalsv(ist0:ist1,ik)-efermi
H A Dgwefermi.f9035 efermi=0.5d0*(e0+e1)
56 e0=efermi
58 e1=efermi
H A Dfermisurfbxsf.f9093 if ((e0.lt.efermi).and.(e1.gt.efermi)) then
122 write(50,'(G18.10)') evalsv(ist,ik)-efermi
H A Dgenidxbse.f9071 if (evalsv(idx(ist),jk).lt.efermi) then
100 if (evalsv(ist,jk).gt.efermi) then
121 if (evalsv(jst,jk).lt.efermi) then
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/
H A Dfermisurface.f90217 REAL(dp) :: emin, emax, efermi local
221 efermi = Ef*rytoev ! Ef is in a.u., convert to eV
232 IF ( emin-deltaE < efermi .AND. emax+deltaE > efermi ) THEN
240 last_band-first_band+1, efermi
262 IF ( emin-deltaE < efermi .AND. emax+deltaE > efermi ) THEN
270 last_band-first_band+1, efermi
290 IF ( emin-deltaE < efermi .AND. emax+deltaE > efermi ) THEN
298 last_band-first_band+1, efermi
H A Dsumpdos.f9032 REAL :: efermi = 0.0d0 ! translate the input grid variable
43 efermi = 0.0d0
279 WRITE(6,"(i5,' ',f7.3,2e11.3)") ik, egrid(ie) - efermi, mysum(ie,1:nspin)
281 WRITE(6,"(f7.3,2e11.3)") egrid(ie) - efermi, mysum(ie,1:nspin)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dstm_images.F107 REAL(KIND=dp) :: efermi, ref_energy local
205 IF (use_ref_energy) efermi = ref_energy
208 occupation, efermi, stm_biases, stm_th_torb, particles, &
257 occupation, efermi, stm_biases, stm_th_torb, particles, & argument
266 REAL(KIND=dp) :: efermi local
311 IF (evals(ispin)%array(imo) > (efermi + stm_biases(ibias)) .AND. &
312 evals(ispin)%array(imo) <= efermi) THEN
317 IF ((output_unit > 0) .AND. evals(ispin)%array(1) > efermi + stm_biases(ibias)) &
322 IF (evals(ispin)%array(imo) <= (efermi + stm_biases(ibias)) .AND. &
323 evals(ispin)%array(imo) > efermi) THEN
[all …]
H A Dqs_scf_loop_utils.F276 energy%efermi = 0.0_dp
280 energy%efermi = energy%efermi + mos(ispin)%mo_set%mu
282 energy%efermi = energy%efermi/REAL(SIZE(mos), KIND=dp)
360 energy%efermi = 0.0_dp
364 energy%efermi = energy%efermi + mos(1, ispin)%mo_set%mu
366 energy%efermi = energy%efermi/REAL(SIZE(mos, 2), KIND=dp)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dstm_images.F107 REAL(KIND=dp) :: efermi, ref_energy local
205 IF (use_ref_energy) efermi = ref_energy
208 occupation, efermi, stm_biases, stm_th_torb, particles, &
257 occupation, efermi, stm_biases, stm_th_torb, particles, & argument
266 REAL(KIND=dp) :: efermi local
311 IF (evals(ispin)%array(imo) > (efermi + stm_biases(ibias)) .AND. &
312 evals(ispin)%array(imo) <= efermi) THEN
317 IF ((output_unit > 0) .AND. evals(ispin)%array(1) > efermi + stm_biases(ibias)) &
322 IF (evals(ispin)%array(imo) <= (efermi + stm_biases(ibias)) .AND. &
323 evals(ispin)%array(imo) > efermi) THEN
[all …]
H A Dqs_scf_loop_utils.F242 energy%efermi = 0.0_dp
246 energy%efermi = energy%efermi + mos(ispin)%mo_set%mu
248 energy%efermi = energy%efermi/REAL(SIZE(mos), KIND=dp)
326 energy%efermi = 0.0_dp
330 energy%efermi = energy%efermi + mos(1, ispin)%mo_set%mu
332 energy%efermi = energy%efermi/REAL(SIZE(mos, 2), KIND=dp)
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/simple_transport/src/
H A Dfermi_int_1.f9044 double precision :: wk, at(3,3), bg(3,3), efermi, alat, & variable
75 & efermi, invtau, alat, vol, nthreads, lsoc, & local
90 efermi = efermi / RytoeV
161 call reducegrid(nkfit,nksfit,nphband,etfit(phband_i:phband_f,:),eqkfit,efermi, &
185 fac = etfit(ibnd,ind_k) - efermi
233 write(11,"(10e14.6)") efermi * RytoeV, ((sig(i,j),i=1,3),j=1,3)
234 write(12,"(10e14.6)") efermi * RytoeV, ((Se(i,j),i=1,3),j=1,3)
235 write(13,"(2e14.6)") efermi * RytoeV, I0 / RytoeV
/dports/science/berkeleygw/BGW-2.0.0/Common/
H A Dinput_utils.f9038 real(DP), intent(in) :: efermi local
76 if(abs(kp%el(ii+band_offset, ik, is) - efermi / ryd) < tolerance) then
121 real(DP), intent(inout) :: efermi !< The computed Fermi energy local
245 efermi = efermi_temp
248 should_reset_fermi = (abs(efermi / ryd - emiddle) .gt. TOL_Small)
257 if(should_update) efermi = INF
276 if (kp%ifmin(ik, is) == 0 .and. kp%el(1, ik, is) .lt. efermi / ryd) then
281 … if (kp%el(ib, ik, is) .lt. efermi / ryd .and. kp%el(ib + 1, ik, is) .gt. efermi / ryd) then
346 subroutine calc_qtot(kp, celvol, efermi, qtot, omega_plasma, write7) argument
349 real(DP), intent(in) :: efermi local
[all …]
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/electronic_structure/tests/
H A Dtest_dos.py71 fermi0 = self.dos.efermi
429 efermi = 0.0
481 efermi,
485 efermi,
525 efermi,
529 efermi,
580 self.assertEqual(self.LobsterCompleteDOS_spin.get_spd_dos()[OrbitalType(0)].efermi, fermi)
690 … self.LobsterCompleteDOS_spin.get_element_spd_dos(el=Element("F"))[OrbitalType(0)].efermi,
696 efermi = 0.0
725 … self.LobsterCompleteDOS_nonspin.get_element_spd_dos(el=Element("F"))[OrbitalType(0)].efermi,
[all …]
/dports/science/py-ase/ase-3.22.0/ase/dft/
H A Dbandgap.py19 eigenvalues=None, efermi=None, kpts=None): argument
65 if efermi is None:
66 efermi = calc.get_fermi_level()
68 efermi = efermi or 0.0
70 e_skn = eigenvalues - efermi
/dports/science/py-ase/ase-3.22.0/ase/io/
H A Dgpw.py30 efermi = reader.wave_functions.fermi_levels.mean()
32 efermi = reader.occupations.fermilevel
36 efermi=efermi,
/dports/science/xtb/xtb-6.4.1/src/
H A Dfoden.f9023 real*8 efermi local
34 if(eps(i)*autoev.le.efermi) then

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