/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/ |
H A D | electrons_base.f90 | 84 neldw = 0._dp 87 IF( ABS( nelec - ( nelup + neldw ) ) > eps8 ) THEN 161 neldw = nelec / 2.0_DP 164 neldw = SUM ( f_inp ( :, 2 ) ) 165 nelec = nelup + neldw 211 nel (2) = nint(neldw) 229 IF ( nelup + neldw /= nelec ) THEN 233 nel(2) = nint(neldw) 235 nupdwn(2) = nint(neldw) 272 if ((nelup+neldw).ne.nelec) then [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | weights.f90 | 19 nkstot, wk, xk, nelec, nelup, neldw, & 74 CALL tetra_weights( nkstot, nspin, nbnd, neldw, et, ef_dw, wg, 2, isk ) 89 CALL opt_tetra_weights( nkstot, nspin, nbnd, neldw, et, ef_dw, wg, 2, isk ) 116 CALL gweights( nks, wk, nbnd, neldw, degauss, & 136 CALL iweights( nks, wk, nbnd, neldw, et, ef_dw, wg, 2, isk ) 172 nkstot, wk, xk, nelec, nelup, neldw, & 220 CALL tetra_weights_only( nkstot, nspin, 2, isk, nbnd, neldw, et, ef_dw, wg ) 261 CALL gweights_only( nks, wk, 2, isk, nbnd, neldw, degauss, & 281 CALL iweights_only( nks, wk, 2, isk, nbnd, neldw, wg )
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H A D | setup.f90 | 53 nelup, neldw, two_fermi_energies, & 318 call set_nelup_neldw ( tot_magnetization, nelec, nelup, neldw ) 326 nbnd = MAX ( NINT( nelec / degspin ), NINT(nelup), NINT(neldw) ) 333 NINT( 1.2D0 * nelup), NINT( 1.2d0 * neldw ), & 350 IF ( nbnd < NINT( neldw ) .AND. lscf ) &
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H A D | pwcom.f90 | 34 REAL(DP) :: neldw=0.0_dp variable
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H A D | summary.f90 | 35 wk, nelec, nelup, neldw, two_fermi_energies 91 WRITE( stdout, 101) nelec, nelup, neldw
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H A D | pw_restart_new.f90 | 83 two_fermi_energies, nelup, neldw, tot_charge, ltetra 535 ef_updw(2) = MAXVAL(et(INT(neldw),nkstot/2+1:nkstot))/e2 968 nelec, nelup, neldw, smearing, degauss, ngauss, lgauss, ltetra,& 1136 CALL set_nelup_neldw(tot_magnetization, nelec, nelup, neldw)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/ |
H A D | setup_nbnd_occ.f90 | 17 nelec, nelup, neldw, two_fermi_energies, wk 83 nbnd_occ (ik) = nint (neldw)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/XSpectra/src/ |
H A D | read_input_and_bcast.f90 | 26 USE klist, ONLY : nelup, neldw, nelec 60 nelup,neldw, & local
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H A D | xspectra.f90 | 38 nelec,nelup,neldw, & !number of electrons
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/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/ |
H A D | wfc_real.f90 | 27 nkstot, wk, xk, nelec, nelup, neldw, &
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_lsda/ |
H A D | benchmark.out.git.inp=lsda-nelup+neldw.in | 12 Reading input from lsda-nelup+neldw.in
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/ |
H A D | jobconfig | 19 …''), ('lsda-mixing_ndim.in', ''), ('lsda-mixing_TF.in', ''), ('lsda-nelup+neldw.in', ''), ('lsda-t…
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H A D | README | 153 - constrained occupancies: tot_magnetization, nelup+neldw
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/dports/science/qmcpack/qmcpack-3.11.0/nexus/lib/ |
H A D | pwscf_input.py | 1774 ndn = self.system.neldw
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/dports/science/qmcpack/qmcpack-3.11.0/external_codes/quantum_espresso/ |
H A D | add_pw2qmcpack_to_qe-6.4.1.diff | 197 + USE klist , ONLY: nks, nelec, nelup, neldw, wk, xk, nkstot 429 + ndown=NINT(neldw)
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H A D | add_pw2qmcpack_to_qe-6.4.diff | 1208 + USE klist , ONLY: nks, nelec, nelup, neldw, wk, xk, nkstot 1440 + ndown=NINT(neldw)
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H A D | add_pw2qmcpack_to_qe-6.3.diff | 1212 + USE klist , ONLY: nks, nelec, nelup, neldw, wk, xk, nkstot 1444 + ndown=NINT(neldw)
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H A D | add_pw2qmcpack_to_qe-6.7.0.diff | 302 + USE klist , ONLY: nks, nelec, nelup, neldw, wk, xk, nkstot 538 + ndown=NINT(neldw)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/Doc/ |
H A D | ChangeLog.pw | 941 nelec, nelup, neldw may have noninteger values
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H A D | release-notes | 1315 * nelec, nelup, neldw, multiplicity variables removed from input:
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