| /dports/science/siesta/siesta-4.1.5/Src/ |
| H A D | metaforce.F | 87 subroutine meta(xa,na,ucell,Emeta,fa,stress,forces,stresses) argument
103 real(dp), intent(out) :: Emeta
141 Emeta = 0.0_dp
180 Emeta = Emeta + 0.5_dp*GaussK(k)*exptrm
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| H A D | m_energies.F90 | 35 real(dp):: Emeta ! Metadynamics energy contribution calculated in meta variable
84 Emeta = 0._dp
133 Ecorrec + Emad + Emm + Emeta + Edftu
137 DEna + DUscf + DUext + Exc + Ecorrec + Emad + Emm + Emeta + &
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| H A D | setup_H0.F | 36 use m_energies, only: Eions, Ena, DEna, Emm, Emeta, Eso
86 call meta(xa,na_u,ucell,Emeta,dummy_fa,dummy_stress,
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| H A D | m_io_yaml.F90 | 180 write(unit=yaml_fd, fmt='(2X,A,":",1X,E24.8)') "Emeta", Emeta
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| H A D | final_H_f_stress.F | 222 call meta(xa,na_u,ucell,Emeta,fa,stress,.true.,.true.)
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| H A D | write_subs.F | 329 . 'siesta: Emeta =', Emeta/eV,
388 call cmlAddProperty(xf=mainXML, value=Emeta/eV,
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| /dports/science/siesta/siesta-4.1.5/Src/Orphans/ |
| H A D | compute_EKS_Harris.F90 | 90 Etot = E0 + DEna + DUscf + DUext + Exc + Ecorrec + Emad + Emm + Emeta
149 E_KS_good = Ekin + Enl - Eions + Ena + Escf_out + Ecorrec + Emad + Emm + Emeta
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| /dports/science/siesta/siesta-4.1.5/Tests/YAML_Refs/ |
| H A D | benzene.yml | 38 Emeta: 0.00000000E+00
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| H A D | mno_ldau.yml | 38 Emeta: 0.00000000E+00
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| H A D | h2o.yml | 38 Emeta: 0.00000000E+00
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| /dports/science/siesta/siesta-4.1.5/Tests/Reference/TranSiesta-TBTrans/ts_term3/ |
| H A D | elec-x.out | 383 siesta: Emeta = 0.000000
464 siesta: Emeta = 0.000000
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| H A D | elec-z.out | 383 siesta: Emeta = 0.000000
463 siesta: Emeta = 0.000000
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| /dports/science/siesta/siesta-4.1.5/Tests/Reference/TranSiesta-TBTrans/ts_term4/ |
| H A D | elec-x.out | 383 siesta: Emeta = 0.000000
463 siesta: Emeta = 0.000000
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| H A D | elec-z.out | 383 siesta: Emeta = 0.000000
464 siesta: Emeta = 0.000000
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| /dports/science/siesta/siesta-4.1.5/Tests/Reference/ |
| H A D | h_chain.out | 332 siesta: Emeta = 0.000000
386 siesta: Emeta = 0.000000
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| H A D | h_chain2.out | 324 siesta: Emeta = 0.000000
377 siesta: Emeta = 0.000000
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| H A D | n_chain.out | 356 siesta: Emeta = 0.000000
412 siesta: Emeta = 0.000000
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| H A D | si_coop.out | 394 siesta: Emeta = 0.000000
457 siesta: Emeta = 0.000000
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| H A D | graphite_c6.out | 402 siesta: Emeta = 0.000000
462 siesta: Emeta = 0.000000
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| H A D | h2_bessel.out | 357 siesta: Emeta = 0.000000
410 siesta: Emeta = 0.000000
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| H A D | si_pdos_gamma.out | 415 siesta: Emeta = 0.000000
471 siesta: Emeta = 0.000000
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| H A D | fe_noncol_spiral.out | 406 siesta: Emeta = 0.000000
577 siesta: Emeta = 0.000000
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| /dports/science/siesta/siesta-4.1.5/Tests/Reference/TranSiesta-TBTrans/ts_graphene/ |
| H A D | elec.out | 391 siesta: Emeta = 0.000000
475 siesta: Emeta = 0.000000
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| /dports/science/siesta/siesta-4.1.5/Tests/Reference/TranSiesta-TBTrans/ts_au/ |
| H A D | elec_au_111_abc.out | 408 siesta: Emeta = 0.000000
6366 siesta: Emeta = 0.000000
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| /dports/science/siesta/siesta-4.1.5/Tests/Reference/TranSiesta-TBTrans/ts_au_100_repetition_0.25V/ |
| H A D | elec_au_100.out | 411 siesta: Emeta = 0.000000
1308 siesta: Emeta = 0.000000
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