cp2k/tests/SE/regtest-3-2/O2.inp

&GLOBAL
  FLUSH_SHOULD_FLUSH
  PROJECT O2
  #  RUN_TYPE ENERGY_FORCE
  RUN_TYPE DEBUG
&END GLOBAL

&DEBUG
  DX 0.0001
&END DEBUG

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    &POISSON
      &EWALD
        ALPHA .5
        EWALD_TYPE ewald
        GMAX 41
        &MULTIPOLES
          MAX_MULTIPOLE_EXPANSION QUADRUPOLE
        &END MULTIPOLES
      &END EWALD
    &END POISSON
    &QS
      METHOD MNDO
      &SE
        PERIODIC EWALD
        &COULOMB
          CUTOFF [angstrom] 15.0
          RC_RANGE 0.001
        &END COULOMB
        &EXCHANGE
          RC_RANGE 0.001
          RC_TAPER [angstrom] 15.0
        &END EXCHANGE
        &PRINT
          &EWALD_INFO OFF
          &END EWALD_INFO
        &END PRINT
      &END SE
    &END QS
    &SCF
      EPS_SCF 1.0E-6
      SCF_GUESS ATOMIC
      &OT
        MINIMIZER DIIS
        N_DIIS 9
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END OT
      &OUTER_SCF
        EPS_SCF 1.0E-6
        MAX_SCF 5
      &END OUTER_SCF
      &PRINT
        &RESTART OFF
        &END RESTART
      &END PRINT
    &END SCF
  &END DFT
  &SUBSYS
    &CELL
      ABC 10.0 10.0 10.0
    &END CELL
    &COORD
      O   0.000000    0.000000    0.0
      O   0.000000    0.000000    1.48
    &END COORD
  &END SUBSYS
&END FORCE_EVAL
Format all input files 2023-12-18 20:55:03 +01:00			`&GLOBAL`
bug fix svn-origin-rev: 8384 2009-04-01 06:07:28 +00:00			`FLUSH_SHOULD_FLUSH`
a more appropriate choice for PROJECT_NAME : use different ones unless a RESTART is in place. svn-origin-rev: 10814 2010-12-28 13:33:01 +00:00			`PROJECT O2`
periodic SE + regtests svn-origin-rev: 7598 2008-09-24 00:33:53 +00:00			`# RUN_TYPE ENERGY_FORCE`
			`RUN_TYPE DEBUG`
			`&END GLOBAL`
Format all input files 2023-12-18 20:55:03 +01:00
			`&DEBUG`
bug fix svn-origin-rev: 8384 2009-04-01 06:07:28 +00:00			`DX 0.0001`
Format all input files 2023-12-18 20:55:03 +01:00			`&END DEBUG`

periodic SE + regtests svn-origin-rev: 7598 2008-09-24 00:33:53 +00:00			`&FORCE_EVAL`
			`METHOD Quickstep`
			`&DFT`
Format all input files 2023-12-18 20:55:03 +01:00			`&POISSON`
			`&EWALD`
			`ALPHA .5`
periodic SE + regtests svn-origin-rev: 7598 2008-09-24 00:33:53 +00:00			`EWALD_TYPE ewald`
Format all input files 2023-12-18 20:55:03 +01:00			`GMAX 41`
periodic SE + regtests svn-origin-rev: 7598 2008-09-24 00:33:53 +00:00			`&MULTIPOLES`
			`MAX_MULTIPOLE_EXPANSION QUADRUPOLE`
			`&END MULTIPOLES`
			`&END EWALD`
Format all input files 2023-12-18 20:55:03 +01:00			`&END POISSON`
periodic SE + regtests svn-origin-rev: 7598 2008-09-24 00:33:53 +00:00			`&QS`
			`METHOD MNDO`
			`&SE`
more on semiempirical periodic and reorganization of structures. svn-origin-rev: 8285 2009-03-03 18:22:32 +00:00			`PERIODIC EWALD`
deleting the several RC_* keywords in SE and introducing several section for COULOMB, EXCHANGE and SCREENING. Added different taper functions for the several terms and reset 2 regtests for numerics. svn-origin-rev: 8322 2009-03-17 16:28:25 +00:00			`&COULOMB`
			`CUTOFF [angstrom] 15.0`
			`RC_RANGE 0.001`
			`&END COULOMB`
			`&EXCHANGE`
			`RC_RANGE 0.001`
			`RC_TAPER [angstrom] 15.0`
			`&END EXCHANGE`
periodic SE + regtests svn-origin-rev: 7598 2008-09-24 00:33:53 +00:00			`&PRINT`
			`&EWALD_INFO OFF`
			`&END EWALD_INFO`
			`&END PRINT`
			`&END SE`
			`&END QS`
			`&SCF`
improvements to full_single inverse and dbcsr_arnonldi, added generalized eigenvalue algorithm svn-origin-rev: 14803 2014-12-04 16:17:12 +00:00			`EPS_SCF 1.0E-6`
periodic SE + regtests svn-origin-rev: 7598 2008-09-24 00:33:53 +00:00			`SCF_GUESS ATOMIC`
			`&OT`
			`MINIMIZER DIIS`
			`N_DIIS 9`
			`PRECONDITIONER FULL_SINGLE_INVERSE`
			`&END OT`
bug fix svn-origin-rev: 8384 2009-04-01 06:07:28 +00:00			`&OUTER_SCF`
improvements to full_single inverse and dbcsr_arnonldi, added generalized eigenvalue algorithm svn-origin-rev: 14803 2014-12-04 16:17:12 +00:00			`EPS_SCF 1.0E-6`
bug fix svn-origin-rev: 8384 2009-04-01 06:07:28 +00:00			`MAX_SCF 5`
			`&END OUTER_SCF`
periodic SE + regtests svn-origin-rev: 7598 2008-09-24 00:33:53 +00:00			`&PRINT`
			`&RESTART OFF`
			`&END RESTART`
			`&END PRINT`
			`&END SCF`
			`&END DFT`
			`&SUBSYS`
			`&CELL`
			`ABC 10.0 10.0 10.0`
			`&END CELL`
			`&COORD`
			`O 0.000000 0.000000 0.0`
			`O 0.000000 0.000000 1.48`
			`&END COORD`
			`&END SUBSYS`
			`&END FORCE_EVAL`