Home
last modified time | relevance | path

Searched refs:neldw (Results 1 – 20 of 20) sorted by relevance

/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/
H A Delectrons_base.f9084 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Dweights.f9019 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 )
H A Dsetup.f9053 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 ) &
H A Dpwcom.f9034 REAL(DP) :: neldw=0.0_dp variable
H A Dsummary.f9035 wk, nelec, nelup, neldw, two_fermi_energies
91 WRITE( stdout, 101) nelec, nelup, neldw
H A Dpw_restart_new.f9083 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)
/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/
H A Dsetup_nbnd_occ.f9017 nelec, nelup, neldw, two_fermi_energies, wk
83 nbnd_occ (ik) = nint (neldw)
/dports/science/quantum-espresso/q-e-qe-6.7.0/XSpectra/src/
H A Dread_input_and_bcast.f9026 USE klist, ONLY : nelup, neldw, nelec
60 nelup,neldw, & local
H A Dxspectra.f9038 nelec,nelup,neldw, & !number of electrons
/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/
H A Dwfc_real.f9027 nkstot, wk, xk, nelec, nelup, neldw, &
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_lsda/
H A Dbenchmark.out.git.inp=lsda-nelup+neldw.in12 Reading input from lsda-nelup+neldw.in
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/
H A Djobconfig19 …''), ('lsda-mixing_ndim.in', ''), ('lsda-mixing_TF.in', ''), ('lsda-nelup+neldw.in', ''), ('lsda-t…
H A DREADME153 - constrained occupancies: tot_magnetization, nelup+neldw
/dports/science/qmcpack/qmcpack-3.11.0/nexus/lib/
H A Dpwscf_input.py1774 ndn = self.system.neldw
/dports/science/qmcpack/qmcpack-3.11.0/external_codes/quantum_espresso/
H A Dadd_pw2qmcpack_to_qe-6.4.1.diff197 + USE klist , ONLY: nks, nelec, nelup, neldw, wk, xk, nkstot
429 + ndown=NINT(neldw)
H A Dadd_pw2qmcpack_to_qe-6.4.diff1208 + USE klist , ONLY: nks, nelec, nelup, neldw, wk, xk, nkstot
1440 + ndown=NINT(neldw)
H A Dadd_pw2qmcpack_to_qe-6.3.diff1212 + USE klist , ONLY: nks, nelec, nelup, neldw, wk, xk, nkstot
1444 + ndown=NINT(neldw)
H A Dadd_pw2qmcpack_to_qe-6.7.0.diff302 + USE klist , ONLY: nks, nelec, nelup, neldw, wk, xk, nkstot
538 + ndown=NINT(neldw)
/dports/science/quantum-espresso/q-e-qe-6.7.0/Doc/
H A DChangeLog.pw941 nelec, nelup, neldw may have noninteger values
H A Drelease-notes1315 * nelec, nelup, neldw, multiplicity variables removed from input: