welcome: please sign in
location: Diff for "scf"
Differences between revisions 1 and 2
⇤ ← Revision 1 as of 2013-09-12 09:49:18 →
Size: 717
Editor: 10
Comment:
← Revision 2 as of 2013-09-12 10:02:17 → ⇥
Size: 3274
Editor: 10
Comment:
Deletions are marked like this. Additions are marked like this.
Line 33: Line 33:
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 calculation 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: $ThreshRho=\frac{thresh\_ene}{maxradgrid*maxanggrid*natom}$
}}}

=== Keyword3 ===
{{{#!wiki
Line 35: Line 141:

Line 40: Line 148:

Scf

Contents

  1. Scf
    1. General keywords
      1. RHF/UHF/ROHF
      2. RKS/UKS/ROKS
      3. Occupy
      4. Alpha
      5. Beta
      6. Charge
      7. Spin
      8. keyword
    2. DFT calculation keywords
      1. DFT
      2. RS
      3. D3
    3. DFT grid keywords
      1. NPTRAD
      2. NPTANG
      3. Grid
      4. NoSymGrid
      5. DirectGrid
      6. NoDirectGrid
      7. NoGridSwitch
      8. ThreshRho
      9. Keyword3
    4. Expert keywords
      1. Keyword3
      2. Keyword4
  2. Depend Files
  3. Examples

HF/DFT.

General keywords

RHF/UHF/ROHF

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

Must input one of them if Kohn-Sham calculation is required. Require for restricted/unrestricted/restricted open shell Kohn-Sham calculations.

Occupy

  • 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

  • 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

  • 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

  • Charge of the state.

Spin

  • Spin of the state. The value is 2S+1.

keyword

DFT calculation keywords

DFT

  • DFT functional used in Korn-Sham calculation.

RS

  • Alpha and beta value in CAM calculation. The following line are two float number. For example : 0.33 0.15

D3

  • Grimmers dispersion corrrection for DFT.

DFT grid keywords

NPTRAD

  • Number of radius grid points.

NPTANG

  • Number of angular grid points.

Grid

  • Set DFT grid. Support values are: Ultra Coarse, Coarse, Medium, Fine, Ultra Fine, SG1.

NoSymGrid

  • Do not use symmetry dependent grid. Only for debugging.

DirectGrid

  • 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

  • Force to do not use direct grid.

NoGridSwitch

  • 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

  • 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: $ThreshRho=\frac{thresh\_ene}{maxradgrid*maxanggrid*natom}$

Keyword3

xxx

Expert keywords

Keyword3

xxx

Keyword4

xxx

Depend Files

Filename

Description

Format

Examples

scf (last edited 2022-11-03 14:37:07 by bsuo)