[CP2K-user] [CP2K:13993] Hartree Potential in Terms of AO Matrix

[Jason Gray]

I have a few questions about default units. I am trying to find the default
units for the density matrix and the core hamiltonian. I am assuming they
are in e/(bohr)^3 and Hartrees respectively. I am also trying to determine
which units are being used in my input file for the Electric field
intensity as they change based on the periodicity of the system. Is it in
W/cm^2 or in a.u? I have used the PERIODIC NONE keyword for the cell so I
am thinking it is in a.u.

My input file is as follows:

&GLOBAL
  PROJECT BENZENE-UNPERTURBED
  RUN_TYPE ENERGY_FORCE
  PRINT_LEVEL low
&END GLOBAL

&FORCE_EVAL
  METHOD QS

  &SUBSYS
    &KIND H
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND C
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND N
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PBE-q5
    &END KIND
    &CELL
      ABC 30.0 30.0 30.0
      PERIODIC NONE
    &END CELL
    &TOPOLOGY

      COORD_FILE_NAME benzene.xyz

      COORD_FILE_FORMAT xyz

      &CENTER_COORDINATES

      &END CENTER_COORDINATES

    &END TOPOLOGY
  &END SUBSYS

  &DFT
    BASIS_SET_FILE_NAME ./BASIS_SET
    POTENTIAL_FILE_NAME ./POTENTIALS
    &QS
      EPS_DEFAULT 1.0E-10
    &END QS
    &POISSON
      PERIODIC NONE
      POISSON_SOLVER wavelet
      &WAVELET
        SCF_TYPE 100
      &END WAVELET

    &END POISSON
    &MGRID
      CUTOFF 800
      NGRIDS 6

    &END MGRID
    &SCF
      SCF_GUESS RESTART
      EPS_SCF 1.0E-10
      MAX_SCF 100
      &DIAGONALIZATION T
        ALGORITHM STANDARD
      &END DIAGONALIZATION
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC

    &REAL_TIME_PROPAGATION
      INITIAL_WFN SCF_WFN
      EPS_ITER 1E-9
      MAX_ITER 10
      MAT_EXP TAYLOR
      DELTA_PULSE_DIRECTION 0 0 1
    #  DENSITY_PROPAGATION .TRUE.
    &END REAL_TIME_PROPAGATION

    &EFIELD
      INTENSITY 1E10
      POLARISATION 1.0000000000000000 0.0000000000000000 0.0000000000000000
      WAVELENGTH [nm] 1E6
      &CONSTANT_ENV
           START_STEP 0
           END_STEP 1
      &END CONSTANT_ENV
    &END EFIELD

    &PRINT
      &AO_MATRICES
         ADD_LAST NUMERIC
         DENSITY .TRUE.
         #KOHN_SHAM_MATRIX .TRUE.
         #KINETIC_ENERGY .TRUE.
         #MATRIX_VXC .TRUE.
         #POTENTIAL_ENERGY .TRUE.
         CORE_HAMILTONIAN
         NDIGITS 30
      &END AO_MATRICES
    &END PRINT

  &END DFT
&END FORCE_EVAL

On Tue, Oct 6, 2020 at 5:53 PM Jason Gray <grayj... at gmail.com> wrote:

> Thank you for the clarification! That's exactly what I needed to know.
>
> On Fri, Oct 2, 2020 at 5:08 AM <hut... at chem.uzh.ch> wrote:
>
>> Hi
>>
>> CP2K calculates the KS energy assuming PBC. The KS-Matrix is
>>
>> KS = T + Vpp + Vxc[rho] +Vh[rhot]   with rhot = rho + core
>>
>> The output matrices are
>>
>> KOHN_SHAM_MATRIX    : KS
>> KINETIC_ENERGY      : T
>> CORE_HAMILTONIAN    : T + Vpp
>> POTENTIAL_ENERGY    : Vpp
>> MATRIX_VXC          : Vxc
>>
>> There is no option to print Vh[rhot].
>> As the standard program flow calculates Vxc+Vh together, one
>> could print Vh at the same point as Vxc (that has to be calculated
>> again for the printing), but this would require to add a couple of
>> lines of code.
>>
>> or
>>
>> Vh = KS - CORE_HAMILTONIAN - Vxc
>>
>> regards
>>
>> Juerg Hutter
>> --------------------------------------------------------------
>> Juerg Hutter                         Phone : ++41 44 635 4491
>> Institut für Chemie C                FAX   : ++41 44 635 6838
>> Universität Zürich                   E-mail: hut... at chem.uzh.ch
>> Winterthurerstrasse 190
>> CH-8057 Zürich, Switzerland
>> ---------------------------------------------------------------
>>
>> -----cp... at googlegroups.com wrote: -----
>> To: cp... at googlegroups.com
>> From: "Jason Gray"
>> Sent by: cp... at googlegroups.com
>> Date: 10/02/2020 02:42AM
>> Subject: [CP2K:13992] Hartree Potential in Terms of AO Matrix
>>
>> Hello,
>>
>> I need to determine the external potential in the atomic orbital basis. I
>> know that V_Kohn_Sham = V_Hartree + V_XC + V_External, and I see that I can
>> print the Kohn Sham matrix and the XC matrix in the atomic orbital basis
>> with AO_MATRICES. Is it possible to do the same with the Hartree potential,
>> so that I can simply subtract away from V_Kohn_Sham to get V_External? I
>> see that I can print the "POTENTIAL_ENERGY" in the AO_MATRICES section, but
>> is this the Hartree energy?
>>
>> All the best,
>> Jason Gray
>>
>> --
>> 440-465-4608
>> B.S. Physics from Virginia Tech
>> Physics PhD. Student at Rensselaer Polytechnic Institute
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>> .
>>
>
>
> --
> 440-465-4608
> B.S. Physics from Virginia Tech
> Physics PhD. Student at Rensselaer Polytechnic Institute
>


-- 
440-465-4608
B.S. Physics from Virginia Tech
Physics PhD. Student at Rensselaer Polytechnic Institute
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