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Make functional selection case insensitive

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Update URL for DFT-D3 web page
This commit is contained in:
Matthias Krack 2023-08-24 09:57:13 +02:00
parent 992aa927d0
commit ce4b5920fa
2 changed files with 22 additions and 19 deletions
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2
src/input_cp2k_xc.F
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@ -958,7 +958,7 @@ CONTAINS
CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_FUNCTIONAL", &
description="Use parameters for this specific density functional. " &
//"For available D3 and D3(BJ) parameters see: " &
//"https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3", &
//"https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3", &
usage="REFERENCE_FUNCTIONAL <functional>", &
type_of_var=char_t)
CALL section_add_keyword(subsection, keyword)

39
src/qs_dispersion_pairpot.F
View file

@ -10,6 +10,7 @@
!> \author JGH
! **************************************************************************************************
MODULE qs_dispersion_pairpot
USE atomic_kind_types, ONLY: atomic_kind_type,&
get_atomic_kind,&
get_atomic_kind_set
@ -68,6 +69,7 @@ MODULE qs_dispersion_pairpot
neighbor_list_iterator_p_type,&
neighbor_list_iterator_release,&
neighbor_list_set_p_type
USE string_utilities, ONLY: uppercase
USE virial_methods, ONLY: virial_pair_force
USE virial_types, ONLY: virial_type
@ -449,15 +451,16 @@ CONTAINS
!> \param vdw_section ...
! **************************************************************************************************
SUBROUTINE qs_scaling_dftd3(s6, sr6, s8, vdw_section)
REAL(KIND=dp), INTENT(inout) :: s6, sr6, s8
TYPE(section_vals_type), POINTER :: vdw_section
CHARACTER(LEN=default_string_length) :: functional
CALL section_vals_val_get(vdw_section, "PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", c_val=functional)
CALL uppercase(functional)
! values for different functionals from:
! https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3
! https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3
! L. Goerigk et al. PCCP 2017, 32147-32744, SI
SELECT CASE (TRIM(functional))
CASE DEFAULT
@ -527,7 +530,7 @@ CONTAINS
s6 = 1.000_dp
sr6 = 1.217_dp
s8 = 0.722_dp
CASE ("PBEhPBE")
CASE ("PBEHPBE")
s6 = 1.000_dp
sr6 = 1.5703_dp
s8 = 1.4010_dp
@ -547,7 +550,7 @@ CONTAINS
s6 = 1.000_dp
sr6 = 1.660_dp
s8 = 0.550_dp
CASE ("revPBE")
CASE ("REVPBE")
! S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
! J. Chem. Phys. 132,154104 (2010); doi:10.1063/1.3382344
s6 = 1.000_dp
@ -569,7 +572,7 @@ CONTAINS
s6 = 1.000_dp
sr6 = 1.252_dp
s8 = 1.242_dp
CASE ("TPSSh")
CASE ("TPSSH")
s6 = 1.000_dp
sr6 = 1.223_dp
s8 = 1.219_dp
@ -669,19 +672,19 @@ CONTAINS
s6 = 1.000_dp
sr6 = 1.333_dp
s8 = 0.998_dp
CASE ("PBEh1PBE")
CASE ("PBEH1PBE")
s6 = 1.000_dp
sr6 = 1.3719_dp
s8 = 1.0430_dp
CASE ("PBEsol")
CASE ("PBESOL")
s6 = 1.000_dp
sr6 = 1.345_dp
s8 = 0.612_dp
CASE ("revSSB")
CASE ("REVSSB")
s6 = 1.000_dp
sr6 = 1.221_dp
s8 = 0.560_dp
CASE ("revTPSS")
CASE ("REVTPSS")
s6 = 1.000_dp
sr6 = 1.3491_dp
s8 = 1.3666_dp
@ -725,7 +728,7 @@ CONTAINS
s6 = 1.000_dp
sr6 = 3.3388_dp
s8 = 0.000_dp
CASE ("mPWPW91")
CASE ("MPWPW91")
s6 = 1.0000_dp
sr6 = 1.3725_dp
s8 = 1.9467_dp
@ -737,7 +740,7 @@ CONTAINS
s6 = 1.000_dp
sr6 = 1.7231_dp
s8 = 2.2917_dp
CASE ("mPW1LYP")
CASE ("MPW1LYP")
s6 = 1.000_dp
sr6 = 2.0512_dp
s8 = 1.9529_dp
@ -765,19 +768,19 @@ CONTAINS
s6 = 1.0000_dp
sr6 = 2.1040_dp
s8 = 0.8747_dp
CASE ("revPBE0")
CASE ("REVPBE0")
s6 = 1.000_dp
sr6 = 0.949_dp
s8 = 0.792_dp
CASE ("revPBE38")
CASE ("REVPBE38")
s6 = 1.000_dp
sr6 = 1.021_dp
s8 = 0.862_dp
CASE ("revTPSSh")
CASE ("REVTPSSh")
s6 = 1.000_dp
sr6 = 1.3224_dp
s8 = 1.2504_dp
CASE ("revTPSS0")
CASE ("REVTPSS0")
s6 = 1.000_dp
sr6 = 1.2881_dp
s8 = 1.0649_dp
@ -785,11 +788,11 @@ CONTAINS
s6 = 1.000_dp
sr6 = 1.7729_dp
s8 = 2.0902_dp
CASE ("tHCTHhyb")
CASE ("THCTHHYB")
s6 = 1.000_dp
sr6 = 1.5001_dp
s8 = 1.6302_dp
CASE ("rPW86PBE")
CASE ("RPW86PBE")
s6 = 1.000_dp
sr6 = 1.224_dp
s8 = 0.901_dp
@ -797,7 +800,7 @@ CONTAINS
s6 = 1.000_dp
sr6 = 1.324_dp
s8 = 0.000_dp
CASE ("tHCTH")
CASE ("THCTH")
s6 = 1.000_dp
sr6 = 0.932_dp
s8 = 0.5662_dp