##master-page:HelpTemplate
##master-date:Unknown-Date
#format wiki
#language en
#Please change following line to BDF module name

= Scf =
<<TableOfContents(4)>>

{{{#!latex

\gamma
(\usepackage{dsfont} % $$\mathds{C}$$)
}}}

{{{
HF/DFT.
}}}
== General keywords ==
=== RHF/UHF/ROHF ===
{{{#!wiki
Must input one of them if Hartree-Fock calculation is required. Require for restricted/unrestricted/restricted open shell Hartree-Fock calculations.
}}}
Example:

{{{
$Scf
RHF
$end
}}}
=== RKS/UKS/ROKS ===
{{{#!wiki
Must input one of them if Kohn-Sham calculation is required. Require for restricted/unrestricted/restricted open shell  Kohn-Sham calculations.
}}}
=== Occupy ===
{{{#!wiki
  Used in RHF/RKS. Set double occupied number of each irreps.
  The following line is an integer array, $noccu(i),i=1,\cdots, nirreps$.
}}}
=== Alpha ===
{{{#!wiki
  Used in UHF/ROHF/UKS/ROKS. Set number of alpha orbitals in each irreps.
  The following line is an integer array, $nalpha(i),i=1,\cdots, nirreps$.
}}}
=== Beta ===
{{{#!wiki
  Used in UHF\/ROHF\/UKS\/ROKS. Set number of alpha orbitals in each irreps.
  The following line is an integer array,$ nbeta(i),i=1,\cdots , nirreps$.
}}}
=== Charge ===
{{{#!wiki
 Charge of the state.
}}}
=== Spin ===
{{{#!wiki
  Spin of the state. The value is 2S+1.
}}}
=== keyword ===
{{{#!wiki
}}}
== DFT functional keywords ==
=== DFT ===
{{{#!wiki
 DFT functional used in Korn-Sham calculation.
}}}
=== RS ===
{{{#!wiki
  Alpha and beta value in CAM calculation. The following line are two
  float number. For example : 0.33 0.15
}}}
=== D3 ===
{{{#!wiki
  Grimmers dispersion corrrection for DFT.
}}}
== DFT grid keywords ==
=== NPTRAD ===
{{{#!wiki
  Number of radius grid points.
}}}
=== NPTANG ===
{{{#!wiki
 Number of angular grid points.
}}}
=== Grid ===
{{{#!wiki
  Set DFT grid. Support values are: Ultra Coarse, Coarse, Medium, Fine, Ultra Fine, SG1.
}}}
=== NoSymGrid ===
{{{#!wiki
  Do not use symmetry dependent grid. Only for debugging.
}}}
=== DirectGrid ===
{{{#!wiki
  Use DirectGrid. Basis set values on the grid points are calculated directly.
  Default: Direct SCF, use direct grid.
           None Direct SCF, do not use direct grid.
}}}
=== NoDirectGrid ===
{{{#!wiki
  Force to do not use direct grid.
}}}
=== NoGridSwitch ===
{{{#!wiki
  For direct SCF, DFT grid can be switched. At the beging of iteration, Ultra coase grid will be used.
  After energer change is little than a value, such as 1.d-4, the medium grid or user setted grid
  will be used. NoGridSwitch dissiable grid switch and use default grid directly.
}}}
=== ThreshRho ===
{{{#!wiki
  If the numerical integral $\rho_{\mu}<threshRho$, the basis $\chi_{\mu}$ will be neglected.
  The $\rho_{\mu}$ is defined as
  \begin{align*}
    \rho_{\mu}=\sum_i w_i*\chi_{\mu}(r_i)\chi_{\mu}(r_i)
  \end{align*}
  Default value: $ThreshRho=\frac{thresh\_ene}{maxradgrid*maxanggrid*natom}$
}}}

== SCF convergence ==
=== Maxiter ===
{{{#!wiki
 Number of maxim iterations in SCF.
}}}

=== Nodiis ===
{{{#!wiki
 Disable DIIS.
}}}

=== MaxDiis ===
{{{#!wiki
  Maxim number of Diis space. Default: 8
}}}

=== THRENE ===
{{{#!wiki
  Convergence threshhold for energy. Default: 1.d-8.
}}}

=== THRDEN ===
{{{#!wiki
  Convergence threshhold for density matrix. Default: 3.d-6.
}}}

=== ThreshConverg ===
{{{#!wiki
  Convergence threhhold. 
  Two float value: DeltaE  DeltaD
}}}

=== THRDIIS ===
{{{#!wiki
 Threshold to turn on DIIS. Default: 0.15.
}}}

=== Vshift ===
{{{#!wiki
  Level shift value.
}}}

=== Damp ===
{{{#!wiki
 Damping value.
}}}

=== Icheck ===
{{{#!wiki
 Check Aufbau law.
}}}

=== iAufbau ===
{{{#!wiki
  Enable or disable Aufbau law to change orbital occupation number in SCF iteration.
}}}


FOA
FCA
FVA

== Expert keywords ==
=== IfNoDeltaP ===
{{{#!wiki
 Dissable using DeltaP to update Fock matrix.
}}}

=== IfDeltaP ===
{{{#!wiki
  Delta P is used to update density matrix. In direct SCF calculation,
  delta P will be used in integral prescreening instead of P. 
  Default: true.
}}}



=== Optscreen ===
{{{#!wiki
  For debugging. Set a stick threshhold for integral prescreening directly. Thresh\_ene*1.d-4.
}}}

=== Nok2Prim  ===
{{{#!wiki
  Disable primative integral screenning via K2 integrals. Use (SS|SS) esitimating primative integral
  value and perform screening. 
  Default: Direct SCF, use K2 primative screening.
           None Direct SCF, use (SS|SS) integral.
}}}

=== FixDif ===
{{{#!wiki
  Fix factor for incremental fock update. If the factor is not fixed, use the formular
  \begin{align*}
    fac=1-\frac{D^{n+1}-D^n}{D^{n+1}*D^{n+1}} \\
    F^{n+1}=F^n+fac*\delta F
  \end{align*}
  if using fixed factor, fac=1.d0.
}}}

=== Jengin ===
{{{#!wiki
 Use Jengin method calculate J matrix. In debugging, not support now.
}}}

=== LinK ===
{{{#!wiki
 Use LinK calculate K matrix. In debugging, not support now.
}}}

=== Guess ===
{{{#!wiki
 Method to get initial guess orbital. The following line is a string.
  Values: Atom, Hcore, Huckel, Read.
  If Read is used, the old orbital will be read and there is an extra line to set
  files contain old orbital. The filename is INPORB. It is generated by previous
  SCF calcualtion with the name Task.scforb
}}}

=== print ===
{{{#!wiki
  Print level.
}}}
 
=== iprtmo ===
{{{#!wiki
  Require to print MO coefficients.
  Values: 1 Only print orbital energy and occupation numbers. 2 Print all information.
}}}
  

=== Cutlmotail ===
{{{#!wiki
  Methods to cut long Coulomb tails of Local molecular orital.
  Values: -1 Do not cut tail.  1 Project a LMO into fragment with largest Lowdin population. 
           2 Similar with 1, but project a LMO into predefined group of fragments with largest Lowdin population.
           3 Very stick cutoff. Project LMO to a fragment plus several atoms. The threshhold is 1.d-4.
  Comment: Method 1 is prefered if fragments are well defined. We can easy reduce compuations times in post
           SCF calcualtion based on LMO because diffirent fragment interaction policy can be predefined, which
           will reduce ERIs need to be calculated.
}}}

=== Keyword4 ===
{{{#!wiki
xxx
}}}
= Depend Files =
||Filename ||Description ||Format ||
|| || || ||


= Examples =