/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/scf_dft/ |
H A D | dft_densm.F | 145 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/scf_dft/ |
H A D | dft_densm.F | 145 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 …]
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/electronic_structure/ |
H A D | dos.py | 57 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 …]
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H A D | cohp.py | 51 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 …]
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H A D | bandstructure.py | 208 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 …]
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/dports/science/elk/elk-7.2.42/src/ |
H A D | occupy.f90 | 52 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
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H A D | genspchi0.f90 | 98 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
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H A D | occupyulr.f90 | 36 efermi=0.5d0*(e0+e1) 46 x=(efermi-e)*t1 53 e0=efermi 55 e1=efermi
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H A D | genvchi0.f90 | 47 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
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H A D | fermisurf.f90 | 100 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
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H A D | gwefermi.f90 | 35 efermi=0.5d0*(e0+e1) 56 e0=efermi 58 e1=efermi
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H A D | fermisurfbxsf.f90 | 93 if ((e0.lt.efermi).and.(e1.gt.efermi)) then 122 write(50,'(G18.10)') evalsv(ist,ik)-efermi
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H A D | genidxbse.f90 | 71 if (evalsv(idx(ist),jk).lt.efermi) then 100 if (evalsv(ist,jk).gt.efermi) then 121 if (evalsv(jst,jk).lt.efermi) then
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/ |
H A D | fermisurface.f90 | 217 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
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H A D | sumpdos.f90 | 32 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)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | stm_images.F | 107 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 …]
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H A D | qs_scf_loop_utils.F | 276 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)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | stm_images.F | 107 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 …]
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H A D | qs_scf_loop_utils.F | 242 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)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/simple_transport/src/ |
H A D | fermi_int_1.f90 | 44 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
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/dports/science/berkeleygw/BGW-2.0.0/Common/ |
H A D | input_utils.f90 | 38 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 …]
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/electronic_structure/tests/ |
H A D | test_dos.py | 71 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 …]
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/dports/science/py-ase/ase-3.22.0/ase/dft/ |
H A D | bandgap.py | 19 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
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/dports/science/py-ase/ase-3.22.0/ase/io/ |
H A D | gpw.py | 30 efermi = reader.wave_functions.fermi_levels.mean() 32 efermi = reader.occupations.fermilevel 36 efermi=efermi,
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/dports/science/xtb/xtb-6.4.1/src/ |
H A D | foden.f90 | 23 real*8 efermi local 34 if(eps(i)*autoev.le.efermi) then
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