Dear CP2k developers,<br><br> 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.<br><br> 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. <br>
<br> Any help is appreciated. <br><br> Thanks.<br><br>Hanning Chen<br><br>Department of Chemistry <br>Northwestern University<br>Evasnton, IL 60201<br><br>&FORCE_EVAL<br> METHOD Quickstep<br> &DFT<br> UKS<br>
CHARGE +5<br> &MGRID<br> CUTOFF 300<br> &END MGRID<br> &QS<br> MAP_CONSISTENT<br> EXTRAPOLATION PS<br> EXTRAPOLATION_ORDER 3<br> EPS_DEFAULT 1.0E-12<br> &END QS<br>
&SCF<br> EPS_SCF 1.0E-7<br> SCF_GUESS RESTART<br> MAX_SCF 10<br> &END SCF<br> &XC<br> &XC_FUNCTIONAL PADE<br> &END XC_FUNCTIONAL<br> &END XC<br> &POISSON<br>
POISSON_SOLVER WAVELET<br> PERIODIC NONE<br> &END POISSON<br> &PRINT<br> &AO_MATRICES<br> &EACH<br> QS_SCF 1000<br> JUST_ENERGY 1<br> &END EACH<br> CORE_HAMILTONIAN<br>
FILENAME =ao.out<br> &END AO_MATRICES<br> &MO<br> &END MO<br> &END PRINT<br> &END DFT<br> &SUBSYS<br> &CELL<br> ABC 20.0 20.0 20.0<br> PERIODIC NONE<br> &END CELL<br>
&COORD<br> Fe 5.0 10.0 10.0<br> Fe 15.0 10.0 10.0<br> FX 6.0 10.0 10.0<br> FX 7.0 10.0 10.0<br> FX 8.0 10.0 10.0<br> FX 9.0 10.0 10.0<br> FX 10.0 10.0 10.0<br> FX 11.0 10.0 10.0<br> FX 12.0 10.0 10.0<br>
FX 13.0 10.0 10.0<br> FX 14.0 10.0 10.0<br> &END COORD<br> &KIND Fe<br> BASIS_SET DZV-GTH-PADE<br> POTENTIAL GTH-PADE-q16<br> &END KIND<br> &KIND FX<br> ELEMENT Fe<br> GHOST T<br>
BASIS_SET DZV-GTH-PADE<br> POTENTIAL GTH-PADE-q16<br> &END KIND<br> &END SUBSYS<br>&END FORCE_EVAL<br>&GLOBAL<br> PROJECT Fe<br> RUN_TYPE ENERGY<br> PRINT_LEVEL MEDIUM<br>&END GLOBAL<br>
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