GW2X
References: Shigeta2001
Specifications for the GW2X calculation of core ionization potentials. Note that donor states need to be actively localized using the LOCALIZE keyword in DONOR_STATES. N_SEARCH should be kept to the minimum, such that only core states are localized. [Edit on GitHub]
Mentions: ⭐X-Ray Ab-Initio Correction Scheme
Keywords
Keyword descriptions
SECTION_PARAMETERS
Type: logical
Default: F
Lone keyword: T
Usage: &GW2X {logical}
Description: Enables the GW2X correction of the core ionization potentials [Edit on GitHub]
BATCH_SIZE
Type: integer
Default: 64
Description: MOs batch size for batched tensor contraction. Larger size is faster, but uses more memory. Default should be safe in most cases. [Edit on GitHub]
C_OS
Type: real
Default: 1.00000000E+000
Description: Opposite-spin scling factor. SCS => 6/5, SOS => 1.3 [Edit on GitHub]
Mentions: ⭐X-Ray Ab-Initio Correction Scheme
C_SS
Type: real
Default: 1.00000000E+000
Description: Same-spin scling factor. SCS => 1/3, SOS => 0.0 [Edit on GitHub]
Mentions: ⭐X-Ray Ab-Initio Correction Scheme
EPS_GW2X
Type: real
Default: 1.00000000E-002
Description: Convergence threshold for GW2X iterations (in eV) [Edit on GitHub]
Mentions: ⭐X-Ray Ab-Initio Correction Scheme
MAX_GW2X_ITER
Type: integer
Default: 10
Description: Maximum number of iterations for GW2X [Edit on GitHub]
Mentions: ⭐X-Ray Ab-Initio Correction Scheme
PSEUDO_CANONICAL
Type: logical
Default: T
Aliases: PSEUDO_CANO
Description: Whether the pseudo-canonical version of GW2X should be used (versus only using the diagonal of the generalized Fock matrix) [Edit on GitHub]
Mentions: ⭐X-Ray Ab-Initio Correction Scheme
XPS_ONLY
Type: logical
Default: F
Lone keyword: T
Description: If set to .TRUE., only run GW2X calculations for XPS spectroscopy and ignore all XAS calculations. It is still required to define the DONOR_STATES and KERNEL%EXACT_EXCHANGE subsections. [Edit on GitHub]
Mentions: ⭐X-Ray Ab-Initio Correction Scheme