Core Hamiltonian matrix output

Hanning Chen chenh... at gmail.com
Sat Oct 9 17:37:41 CEST 2010


Dear CP2k developers,

  What is the easiest way to print out the core Hamiltonian matrix of
<Phi_m | H | Phi_n > where Phi_m and Phi_n are the m th and n th basis set
functions, respectively.

  I tried to do that using the input file below, but the output Hamiltonian
matrix in file "ao.out" is not sensible to me with many diagonal terms being
zero.

  Any help is appreciated.

  Thanks.

Hanning Chen

Department of Chemistry
Northwestern University
Evasnton, IL 60201

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    UKS
    CHARGE +5
    &MGRID
      CUTOFF 300
    &END MGRID
    &QS
      MAP_CONSISTENT
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 3
      EPS_DEFAULT 1.0E-12
    &END QS
    &SCF
      EPS_SCF 1.0E-7
      SCF_GUESS RESTART
      MAX_SCF 10
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
    &POISSON
     POISSON_SOLVER WAVELET
     PERIODIC NONE
    &END POISSON
    &PRINT
     &AO_MATRICES
      &EACH
       QS_SCF 1000
       JUST_ENERGY 1
      &END EACH
      CORE_HAMILTONIAN
      FILENAME =ao.out
     &END AO_MATRICES
     &MO
     &END MO
    &END PRINT
  &END DFT
  &SUBSYS
    &CELL
      ABC 20.0 20.0 20.0
      PERIODIC NONE
    &END CELL
    &COORD
  Fe   5.0 10.0 10.0
  Fe  15.0 10.0 10.0
  FX   6.0 10.0 10.0
  FX   7.0 10.0 10.0
  FX   8.0 10.0 10.0
  FX   9.0 10.0 10.0
  FX  10.0 10.0 10.0
  FX  11.0 10.0 10.0
  FX  12.0 10.0 10.0
  FX  13.0 10.0 10.0
  FX  14.0 10.0 10.0
    &END COORD
    &KIND Fe
      BASIS_SET DZV-GTH-PADE
      POTENTIAL GTH-PADE-q16
    &END KIND
    &KIND FX
      ELEMENT Fe
      GHOST T
      BASIS_SET DZV-GTH-PADE
      POTENTIAL GTH-PADE-q16
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT Fe
  RUN_TYPE ENERGY
  PRINT_LEVEL MEDIUM
&END GLOBAL
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