Variables: Difference between revisions

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===Optics-basic===<!--section anchor-->
===Optics-basic===<!--section anchor-->
<span id="Chimod">  <!--single variable anchor-->
<span id="Chimod">  <!--single variable anchor-->
{{var2|Chimod|None|String|Type of kernel in TDDFT Dyson equation.|Do not set this manually - set using the appropriate '''-k''' command line option. Allowed values: IP/Hartree/ALDA/LRC/BSfxc. IP indicates no kernel (independent particle level/RPA without local fields).}}
{{var3|Chimod|None|String|Type of kernel in TDDFT Dyson equation.|Do not set this manually - set using the appropriate '''-k''' command line option. Allowed values: IP/Hartree/ALDA/LRC/BSfxc. IP indicates no kernel (independent particle level/RPA without local fields).}}
</span>
</span>
<span id="NGBlkX">  <!--single variable anchor-->
<span id="NGBlkXd">  <!--single variable anchor-->
{{var2|NGBlkXd/Xs|RL/Energy|Integer/Real|Number of G-vectors or energy cut off in the screening.|Determines the size of the dielectric matrix in G-space. Needed for inclusion of local field effects. It should be much smaller than the number of G-vectors needed to expand the wavefunctions. It needs careful convergence.  }}
{{var3|NGBlkXd|RL/Energy|Integer/Real|Number of G-vectors or energy cut off in the screening.|Determines the size of the dielectric matrix in G-space. Needed for inclusion of local field effects. It should be much smaller than the number of G-vectors needed to expand the wavefunctions. It needs careful convergence.  }}
</span>
</span>
<span id="QpntsRX">  <!--single variable anchor-->
<span id="QpntsRXd">  <!--single variable anchor-->
{{var2|QpntsRXd/Xs|None|Integer range|Range of indexes of q-points/transferred momenta to be computed.|Set to 1 1 to select just the long wavelength term. }}
{{var3|QpntsRXd|None|Integer range|Range of indexes of q-points/transferred momenta to be computed.|Set to 1 1 to select just the long wavelength term. }}
</span>
</span>
<span id="BndsRnX">  <!--single variable anchor-->
<span id="BndsRnXd">  <!--single variable anchor-->
{{var2|BndsRnXd/Xs|None|Integer range|Range of bands included in the sum.|Range of bands incluein blah blah }}
{{var3|BndsRnXd|None|Integer range|Range of bands included in the sum.|Range of bands incluein blah blah }}
</span>
</span>
<span id="EnRngeX">  <!--single variable anchor-->
<span id="EnRngeXd">  <!--single variable anchor-->
{{var2|EnRngeXd/Xs|Energy|Range|Energy range the spectrum is calculated across.|Energy range blah blah }}
{{var3|EnRngeXd|Energy|Range|Energy range the spectrum is calculated across.|Energy range blah blah }}
</span>
</span>
<span id="DmRngeX">  <!--single variable anchor-->
<span id="DmRngeXd">  <!--single variable anchor-->
{{var2|DmRngeXd/Xs|Energy|Range|Determines the damping used across the requested spectral range.|Typically this is kept constant. If different values are used, the damping at each energy will be interpolated linearly. This can be useful when poor k-point sampling leads to large oscillations at higher energy.}}
{{var3|DmRngeXd|Energy|Range|Determines the damping used across the requested spectral range.|Typically this is kept constant. If different values are used, the damping at each energy will be interpolated linearly. This can be useful when poor k-point sampling leads to large oscillations at higher energy.}}
</span>
<span id="ETStpsX">  <!--single variable anchor-->
{{var2|ETStpsX|None|Integer|Number of energy steps.|Determines the number of steps in energy the response function/spectrum is computed for in the desired range defined by EnRngeX. }}
</span>
<span id="LongDrX">  <!--single variable anchor-->
{{var2|LongDrXd/Xs|Length|Vector|Electric field direction.|Electric field direction}}
</span>
 
 
{{var3|eggs|a|a|aasldkfjaklfjasdlkfjasdflkasdjflkasdjf lkasdjflaksdjflaksdjflka sdjflaksdf|aa;sjk dfhakjdfhakdsjf haksjfhasdkfjh askdfhaskdjfhas kdjfhaksdfhaksdj fhaksdjhfaksjdkasdjflaksdjflaksdjflka sdjflaksdf aa;sjk dfhakjdfhakdsjf haksjfhasdkfjh askdfhaskdjfhas kd dfhakjdfhakdsjf haksjfhasdkfjh askdfhaskdjfhas kdaaaaaaaaa asdf adsf sd ty ty t ty ty t y ty tt yt yt y t yty  tyt}}
 
<span id="Chimod">  <!--single variable anchor-->
{{var3|Chimod|None|String|Type of kernel in TDDFT Dyson equation.|Do not set this manually - set using the appropriate '''-k''' command line option. Allowed values: IP/Hartree/ALDA/LRC/BSfxc. IP indicates no kernel (independent particle level/RPA without local fields).}}
</span>
</span>
<span id="NGBlkX">  <!--single variable anchor-->
<span id="ETStpsXd">  <!--single variable anchor-->
{{var3|NGBlkXd/Xs|RL/Energy|Integer/Real|Number of G-vectors or energy cut off in the screening.|Determines the size of the dielectric matrix in G-space. Needed for inclusion of local field effects. It should be much smaller than the number of G-vectors needed to expand the wavefunctions. It needs careful convergence.  }}
{{var3|ETStpsXd|None|Integer|Number of energy steps.|Determines the number of steps in energy the response function/spectrum is computed for in the desired range defined by EnRngeXd. }}
</span>
</span>
<span id="QpntsRX">  <!--single variable anchor-->
<span id="LongDrXd">  <!--single variable anchor-->
{{var3|QpntsRXd/Xs|None|Integer range|Range of indexes of q-points/transferred momenta to be computed.|Set to 1 1 to select just the long wavelength term. }}
{{var3|LongDrXd|Length|Vector|Electric field direction.|Electric field direction}}
</span>
</span>


Revision as of 11:11, 28 March 2017

Just playing with variable templates

Var1 Var2 Var3 - no units

Units

  • None = no unit
  • RL = number of G-vectors
  • Energy = Ha, mHa (Hartree atomic units), Ry, mRy (Rydberg atomic units), eV, meV (electron volts), K, THz, GHz
  • Length = Bohr atomic units a.u.

Formats

  • Integer = integer value
  • Real = real value
  • Complex = ( real part , imag part )
  • String = string
  • Range = Lower limit | Upper limit |(in the specified Unit)
  • Integer range = Lower limit | Upper limit (integer values)
  • Vector = x | y | z | (in Cartesian coordinates, sandwiched by %)

Ranges can also be split on multiple lines.

Initialization

Variable: MaxGvecs (Units: RL/Energy) Meaning: Number of G-vectors in screening
Tip: This determines the size of the dielectric matrix in G-space. Needed for inclusion of local field effects. It should be much smaller than the number of G-vectors needed to expand the wavefunctions. It needs careful convergence.

Optics-basic

Chimod (Units: None, Format: String)
Meaning: Type of kernel in TDDFT Dyson equation.
Tip: Do not set this manually - set using the appropriate -k command line option. Allowed values: IP/Hartree/ALDA/LRC/BSfxc. IP indicates no kernel (independent particle level/RPA without local fields).

NGBlkXd (Units: RL/Energy, Format: Integer/Real)
Meaning: Number of G-vectors or energy cut off in the screening.
Tip: Determines the size of the dielectric matrix in G-space. Needed for inclusion of local field effects. It should be much smaller than the number of G-vectors needed to expand the wavefunctions. It needs careful convergence.

QpntsRXd (Units: None, Format: Integer range)
Meaning: Range of indexes of q-points/transferred momenta to be computed.
Tip: Set to 1 1 to select just the long wavelength term.

BndsRnXd (Units: None, Format: Integer range)
Meaning: Range of bands included in the sum.
Tip: Range of bands incluein blah blah

EnRngeXd (Units: Energy, Format: Range)
Meaning: Energy range the spectrum is calculated across.
Tip: Energy range blah blah

DmRngeXd (Units: Energy, Format: Range)
Meaning: Determines the damping used across the requested spectral range.
Tip: Typically this is kept constant. If different values are used, the damping at each energy will be interpolated linearly. This can be useful when poor k-point sampling leads to large oscillations at higher energy.

ETStpsXd (Units: None, Format: Integer)
Meaning: Number of energy steps.
Tip: Determines the number of steps in energy the response function/spectrum is computed for in the desired range defined by EnRngeXd.

LongDrXd (Units: Length, Format: Vector)
Meaning: Electric field direction.
Tip: Electric field direction

Optics-advanced

FFTGvecs (Units: RL/Energy, Format: Integer/Real)
Meaning: Number of G-vectors or energy cut off for expanding the wavefunctions/FFT transforms
Tip: It needs careful convergence. Determines the memory needed.

DrudeWXd/Xs (Units: Energy, Format: Complex)
Meaning: Drude plasmon energy and inverse lifetime.
Tip: Drudes

Coulomb cutoff

CutRadius (Units: Length, Format: Real)
Meaning: Sphere/cylinder radius.
Tip: TIP

CUTBox (Units: Length, Format: Vector)
Meaning: Box sides.
Tip: BOX

CUTGeo (Units: None, Format: String)
Meaning: Cutoff geometry.
Tip: Allowed values are: box/cylinder/sphere X/Y/Z/XY...

GW

EXXRLvcs (Units: RL/Energy, Format: Integer/Real)
Meaning: Number of G-vectors used in the sum of the exchange self-energy Sx.
Tip: It needs careful convergence: not particularly time consuming, large values can be used to ensure convergence.

QPkrange (Units: None , Format: Integer range )
Meaning: First and last Indexes of kpoints and bands the self energy correction is calculated
Tip: If interested in non consecutive kpoints or bands multiple rows can be also considered

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