comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-29 06:35:28 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

fix outdated libxc usage in xas docs

Browse source
This commit is contained in:
BelizSertcan 2025-02-19 13:47:59 +01:00 • committed by GitHub
parent 92693db26c
commit 1924960361
No known key found for this signature in database
GPG key ID: B5690EEEBB952194
2 changed files with 22 additions and 34 deletions
Download patch file Download diff file Expand all files Collapse all files

36
docs/methods/properties/x-ray/correction_scheme.md
View file

@ -95,13 +95,11 @@ This example covers GW2X corrected L-edge spectroscopy with spin-orbit coupling.
&XC
&XC_FUNCTIONAL ! The PBEh(45%) functional
&LIBXC
FUNCTIONAL GGA_C_PBE
&END LIBXC
&LIBXC
FUNCTIONAL GGA_X_PBE
SCALE 0.55
&END LIBXC
&GGA_C_PBE
&END
&GGA_X_PBE
SCALE 0.55
&END
&END XC_FUNCTIONAL
&HF
@ -133,13 +131,11 @@ This example covers GW2X corrected L-edge spectroscopy with spin-orbit coupling.
&KERNEL
RI_REGION 3.0
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL GGA_C_PBE
&END LIBXC
&LIBXC
FUNCTIONAL GGA_X_PBE
SCALE 0.55
&END LIBXC
&GGA_C_PBE
&END
&GGA_X_PBE
SCALE 0.55
&END
&END XC_FUNCTIONAL
&EXACT_EXCHANGE
FRACTION 0.45
@ -287,12 +283,10 @@ heavier to run (~45 minutes on 24 cores).
&XC
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL GGA_X_PBE
&GGA_X_PBE
SCALE 0.55
&END
&LIBXC
FUNCTIONAL GGA_C_PBE
&GGA_C_PBE
&END
&END XC_FUNCTIONAL
&HF
@ -322,12 +316,10 @@ heavier to run (~45 minutes on 24 cores).
&KERNEL
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL GGA_X_PBE
&GGA_X_PBE
SCALE 0.55
&END
&LIBXC
FUNCTIONAL GGA_C_PBE
&GGA_C_PBE
&END
&END XC_FUNCTIONAL
&EXACT_EXCHANGE

20
docs/methods/properties/x-ray/tddft.md
View file

@ -133,9 +133,8 @@ input file is displayed below:
&XC
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL HYB_GGA_XC_BHandHLYP
&END LIBXC
&HYB_GGA_XC_BHandHLYP
&END
&END XC_FUNCTIONAL
&HF
FRACTION 0.5 ! BHandHLYP functional requires 50% exact exchange
@ -159,9 +158,8 @@ input file is displayed below:
RI_REGION 2.0 ! Include RI basis elements from atoms within a 2.0 Ang
! sphere radius around the excited atom for the density projection
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL HYB_GGA_XC_BHandHLYP
&END LIBXC
&HYB_GGA_XC_BHandHLYP
&END
&END XC_FUNCTIONAL
&EXACT_EXCHANGE
FRACTION 0.5 ! Definition of the functional for the TDDFT kernel
@ -437,9 +435,8 @@ This example covers L-edge spectroscopy with the addition of spin-orbit coupling
&XC
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL HYB_GGA_XC_B3LYP
&END LIBXC
&HYB_GGA_XC_B3LYP
&END
&END XC_FUNCTIONAL
&HF
FRACTION 0.2
@ -465,9 +462,8 @@ This example covers L-edge spectroscopy with the addition of spin-orbit coupling
&KERNEL
RI_REGION 5.0 ! To get the best possible density projection
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL HYB_GGA_XC_B3LYP
&END LIBXC
&HYB_GGA_XC_B3LYP
&END
&END XC_FUNCTIONAL
&EXACT_EXCHANGE
FRACTION 0.2