Hartree Potential in Terms of AO Matrix

[Jason Gray]

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

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440-465-4608

B.S. Physics from Virginia Tech

Physics PhD. Student at Rensselaer Polytechnic Institute

[hut...@chem.uzh.ch]

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...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

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To: cp...@googlegroups.com
From: "Jason Gray"
Sent by: cp...@googlegroups.com
Date: 10/02/2020 02:42AM
Subject: [CP2K:13992] Hartree Potential in Terms of AO Matrix

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[Jason Gray]

Thank you for the clarification! That's exactly what I needed to know.

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/OFE45D959D.4F35E3E1-ONC12585F5.00323BDE-C12585F5.00323BDF%40lotus.uzh.ch.

[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