LSELFENERGY: Difference between revisions

Revision as of 15:25, 19 January 2024

LSELFENERGY = [logical]
Default: LSELFENERGY = .FALSE.

Description: Controls whether the frequency-dependent self-energy is calculated or not.

If LSELFENERGY=.FALSE., QP shifts are evaluated. This is the default behavior.

If LSELFENERGY=.TRUE., the frequency dependent self-energy $\langle \psi_{n {\mathbf{k}}} | \Sigma(\omega) |\psi_{n {\mathbf{k}}} \rangle$ is evaluated. QP shifts are printed to OUTCAR for low-scaling GW algorithms, otherwise the QP-calculation is bypassed.

Related tags and articles

for a practical guide to GW calculations
ALGO for response functions and RPA calculations
LFINITE_TEMPERATURE finite temperature formalism
NOMEGA number of real or imaginary frequency points

Examples that use this tag

@@ Line 5: / Line 5: @@
 ----
 If {{TAG|LSELFENERGY}}=''.FALSE.'',  QP shifts are evaluated. This is the default behavior.
+If {{TAG|LSELFENERGY}}=''.TRUE.'', the frequency dependent self-energy <math> \langle \psi_{n {\mathbf{k}}} | \Sigma(\omega) |\psi_{n {\mathbf{k}}} \rangle </math> is evaluated. QP shifts are printed to {{FILE|OUTCAR}} for [[Practical_guide_to_GW_calculations#Low_scaling_GW_algorithms|low-scaling GW algorithms]], otherwise the QP-calculation is bypassed.
-If {{TAG|LSELFENERGY}}=''.TRUE.'', the frequency dependent self-energy <math> \langle \psi_{n {\mathbf{k}}} | \Sigma(\omega) |\psi_{n {\mathbf{k}}} \rangle </math> is evaluated. Evaluation of QP shifts is bypassed in this case.
 == Related tags and articles ==
-{{TAG|GW calculations}}
+* for a practical guide to [[GW calculations]]
+* {{TAG|ALGO}} for response functions and ''RPA'' calculations
+* {{TAG|LFINITE_TEMPERATURE}} finite temperature formalism
+* {{TAG|NOMEGA}} number of real or imaginary frequency points
 {{sc|LSELFENERGY|Examples|Examples that use this tag}}