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Jvp d3 library (#5346)

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Co-authored-by: Johann Pototschnig <j.pototschnig@hzdr.de>
This commit is contained in:
Johann Potot. 2026-06-11 16:29:35 +02:00 • committed by GitHub
parent a90b72f5f7
commit 424e1d4d46
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GPG key ID: B5690EEEBB952194
52 changed files with 2511 additions and 129 deletions
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3
src/CMakeLists.txt
View file

@ -560,6 +560,7 @@ list(
qs_dispersion_nonloc.F
qs_dispersion_d2.F
qs_dispersion_d3.F
qs_dispersion_s_dftd3.F
qs_dispersion_d4.F
qs_dispersion_pairpot.F
qs_dispersion_types.F
@ -1763,6 +1764,7 @@ target_link_libraries(
$<$<BOOL:${CP2K_USE_PEXSI}>:PEXSI::PEXSI>
$<$<BOOL:${CP2K_USE_ACE}>:pace::pace>
$<$<BOOL:${CP2K_USE_TBLITE}>:cp2k::tblite>
$<$<BOOL:${CP2K_USE_TBLITE}>:s-dftd3::s-dftd3>
$<$<BOOL:${CP2K_USE_SIRIUS}>:sirius::sirius>
$<$<BOOL:${CP2K_USE_VORI}>:cp2k::VORI::vori>
$<$<BOOL:${CP2K_USE_SPGLIB}>:Spglib::symspg>
@ -1816,6 +1818,7 @@ target_compile_definitions(
$<$<BOOL:${CP2K_USE_SPGLIB}>:__SPGLIB>
$<$<BOOL:${CP2K_USE_LIBSMEAGOL}>:__SMEAGOL>
$<$<BOOL:${CP2K_USE_TBLITE}>:__TBLITE>
$<$<BOOL:${CP2K_USE_TBLITE}>:__S_DFTD3>
# Developer-only manual flag: __TBLITE_DEBUG_DIAGNOSTICS
$<$<BOOL:${CP2K_USE_TBLITE}>:__DFTD4>
$<$<BOOL:${CP2K_USE_DFTD4}>:__DFTD4>

3
src/cp2k_info.F
View file

@ -230,6 +230,9 @@ CONTAINS
#if defined(__DFTD4_V4_2)
flags = TRIM(flags)//" dftd4_v4_2"
#endif
#if defined(__S_DFTD3)
flags = TRIM(flags)//" s_dftd3"
#endif
#if defined(__TBLITE)
flags = TRIM(flags)//" mctc-lib"
flags = TRIM(flags)//" tblite"

7
src/input_cp2k_xc.F
View file

@ -1025,6 +1025,13 @@ CONTAINS
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="D3_REFERENCE_CODE", &
description="Use D3 damping parameters from s-dftd3 library instead of built-in values. "// &
"Requires s-dftd3 library to be compiled in.", &
usage="D3_REFERENCE_CODE", default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="D2_SCALING", &
variants=["SCALING"], &
description="XC Functional dependent scaling parameter. If omitted, CP2K attempts"// &

3
src/qs_dispersion_d3.F
View file

@ -260,6 +260,7 @@ CONTAINS
calculate_forces, 1)
CALL para_env%sum(cnumbers)
! for parallel runs we have to update dcnum on all processors
IF (calculate_forces .OR. debugall) THEN
CALL dcnum_distribute(dcnum, para_env)
@ -886,7 +887,7 @@ CONTAINS
END IF
CALL para_env%bcast(pars)
! Store C6AB coefficients in an array
! Store C6AB coefficients in an array
c6ab = -1._dp
maxci = 0
ref_stride = get_ref_stride(pars, nlines)

41
src/qs_dispersion_pairpot.F
View file

@ -56,6 +56,7 @@ MODULE qs_dispersion_pairpot
USE qs_dispersion_d3, ONLY: calculate_dispersion_d3_pairpot,&
dftd3_c6_param
USE qs_dispersion_d4, ONLY: calculate_dispersion_d4_pairpot
USE qs_dispersion_s_dftd3, ONLY: dftd3_param_from_library
USE qs_dispersion_types, ONLY: dftd2_pp,&
dftd3_pp,&
dftd4_pp,&
@ -101,7 +102,7 @@ CONTAINS
CHARACTER(LEN=2) :: symbol
CHARACTER(LEN=default_path_length) :: filename
CHARACTER(LEN=default_string_length) :: aname
CHARACTER(LEN=default_string_length) :: aname, error_msg
CHARACTER(LEN=default_string_length), &
DIMENSION(:), POINTER :: tmpstringlist
INTEGER :: elem, handle, i, ikind, j, max_elem, &
@ -212,10 +213,24 @@ CONTAINS
ALLOCATE (dispersion_env%r2r4(max_elem))
ALLOCATE (dispersion_env%cn(max_elem))
! get filename of parameter file
filename = dispersion_env%parameter_file_name
CALL dftd3_c6_param(dispersion_env%c6ab, dispersion_env%maxci, filename, para_env)
CALL setr0ab(dispersion_env%r0ab, dispersion_env%rcov, dispersion_env%r2r4)
IF (dispersion_env%d3_reference_code) THEN
CALL dftd3_param_from_library(dispersion_env%c6ab, dispersion_env%maxci, &
dispersion_env%r0ab, dispersion_env%rcov, &
dispersion_env%r2r4, &
dispersion_env%pp_type, dispersion_env%ref_functional, &
dispersion_env%s6, dispersion_env%s8, &
dispersion_env%a1, dispersion_env%a2, &
dispersion_env%sr6, para_env, error=error_msg, &
calc_scaling=.NOT. dispersion_env%d3_scaling_explicit)
IF (error_msg /= "") THEN
CALL cp_abort(__LOCATION__, error_msg)
END IF
ELSE
filename = dispersion_env%parameter_file_name
CALL dftd3_c6_param(dispersion_env%c6ab, dispersion_env%maxci, filename, para_env)
CALL setrcov(dispersion_env%rcov)
CALL setr0ab(dispersion_env%r0ab, dispersion_env%rcov, dispersion_env%r2r4)
END IF
! Electronegativity
CALL seten(dispersion_env%eneg)
! the default coordination numbers
@ -226,11 +241,13 @@ CONTAINS
! c8 for he, ne and ar. for larger Z, C8 becomes too large
! which effectively mimics higher R^n terms neglected due
! to stability reasons
DO i = 1, max_elem
dum = 0.5_dp*dispersion_env%r2r4(i)*REAL(i, dp)**0.5_dp
! store it as sqrt because the geom. av. is taken
dispersion_env%r2r4(i) = SQRT(dum)
END DO
IF (.NOT. dispersion_env%d3_reference_code) THEN
DO i = 1, max_elem
dum = 0.5_dp*dispersion_env%r2r4(i)*REAL(i, dp)**0.5_dp
! store it as sqrt because the geom. av. is taken
dispersion_env%r2r4(i) = SQRT(dum)
END DO
END IF
! parameters
dispersion_env%k1 = 16.0_dp
dispersion_env%k2 = 4._dp/3._dp
@ -242,7 +259,9 @@ CONTAINS
! which is physically not right
! values >5 might lead to bumps in the potential
dispersion_env%k3 = -4._dp
dispersion_env%rcov = dispersion_env%k2*dispersion_env%rcov*bohr
IF (.NOT. dispersion_env%d3_reference_code) THEN
dispersion_env%rcov = dispersion_env%k2*dispersion_env%rcov*bohr
END IF
! alpha default parameter
dispersion_env%alp = 14._dp
!

290
src/qs_dispersion_s_dftd3.F Normal file
View file

@ -0,0 +1,290 @@
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
MODULE qs_dispersion_s_dftd3
USE kinds, ONLY: default_string_length, &
dp
USE message_passing, ONLY: mp_para_env_type
USE qs_dispersion_cnum, ONLY: setr0ab
#if defined(__S_DFTD3)
USE dftd3_data_r4r2, ONLY: get_r4r2_val
USE dftd3_data_vdwrad, ONLY: get_vdw_rad
USE dftd3_param, ONLY: d3_param, &
get_rational_damping, &
get_zero_damping, &
error_type
USE dftd3_reference, ONLY: init_reference_c6, &
get_c6, &
reference_cn, &
number_of_references
USE mctc_data, ONLY: get_covalent_rad
#endif
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_dispersion_s_dftd3'
PUBLIC :: dftd3_param_from_library, dftd3_functional_supported
CONTAINS
#if defined(__S_DFTD3)
! **************************************************************************************************
!> \brief Check if a functional is supported by the s-dftd3 library
!> \param pp_type ...
!> \param ref_functional ...
!> \param found ...
! **************************************************************************************************
SUBROUTINE dftd3_functional_supported(pp_type, ref_functional, found)
INTEGER, INTENT(IN) :: pp_type
CHARACTER(LEN=*), INTENT(IN) :: ref_functional
LOGICAL, INTENT(OUT) :: found
CHARACTER(LEN=default_string_length) :: func_name
TYPE(d3_param) :: d3params
TYPE(error_type), ALLOCATABLE :: lib_error
ALLOCATE (lib_error)
func_name = ref_functional
d3params = d3_param()
found = .TRUE.
SELECT CASE (pp_type)
CASE (2)
CALL get_zero_damping(d3params, func_name, lib_error)
CASE (3)
CALL get_rational_damping(d3params, func_name, lib_error)
CASE DEFAULT
d3params = d3_param()
END SELECT
found = .NOT. ALLOCATED(lib_error)
END SUBROUTINE dftd3_functional_supported
! **************************************************************************************************
!> \brief ...
!> \param c6ab ...
!> \param maxci ...
!> \param r0ab ...
!> \param rcov ...
!> \param r2r4 ...
!> \param pp_type ...
!> \param ref_functional ...
!> \param s6 ...
!> \param s8 ...
!> \param a1 ...
!> \param a2 ...
!> \param sr6 ...
!> \param para_env ...
!> \param error ...
!> \param calc_scaling ...
! **************************************************************************************************
SUBROUTINE dftd3_param_from_library(c6ab, maxci, r0ab, rcov, r2r4, &
pp_type, ref_functional, &
s6, s8, a1, a2, sr6, &
para_env, error, calc_scaling)
REAL(KIND=dp), DIMENSION(:, :, :, :, :), &
INTENT(INOUT) :: c6ab
INTEGER, DIMENSION(:), INTENT(INOUT) :: maxci
REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: r0ab
REAL(KIND=dp), DIMENSION(:), INTENT(INOUT) :: rcov, r2r4
INTEGER, INTENT(IN) :: pp_type
CHARACTER(LEN=*), INTENT(IN) :: ref_functional
REAL(KIND=dp), INTENT(INOUT) :: s6, s8, a1, a2, sr6
TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: error
LOGICAL, INTENT(IN), OPTIONAL :: calc_scaling
CHARACTER(LEN=*), PARAMETER :: routineN = 'dftd3_param_from_library'
CHARACTER(LEN=default_string_length) :: func_name
INTEGER :: handle, i, iz, jref, jz, nelem, nref
LOGICAL :: do_calc_scaling
REAL(KIND=dp) :: c6_val, r4r2, rcov_val
REAL(KIND=dp), DIMENSION(94) :: r2r4_tmp, rcov_tmp
TYPE(d3_param) :: d3params
TYPE(error_type), ALLOCATABLE :: lib_error
CALL timeset(routineN, handle)
CALL init_reference_c6()
nref = 7
nelem = MIN(94, SIZE(maxci))
maxci(:) = 0
DO iz = 1, nelem
maxci(iz) = number_of_references(iz)
END DO
IF (para_env%is_source()) THEN
DO iz = 1, nelem
rcov_val = get_covalent_rad(iz)
rcov_tmp(iz) = rcov_val
r4r2 = get_r4r2_val(iz)
r2r4_tmp(iz) = r4r2
END DO
r0ab = 0.0_dp
DO iz = 1, nelem
DO jz = 1, nelem
IF (r2r4_tmp(iz) > 0.0_dp .AND. r2r4_tmp(jz) > 0.0_dp) THEN
r0ab(iz, jz) = get_vdw_rad(iz, jz)
END IF
END DO
END DO
c6ab = 0.0_dp
DO jref = 1, nref
DO jz = 1, nelem
DO i = 1, nref
DO iz = 1, nelem
c6_val = get_c6(i, jref, iz, jz)
c6ab(iz, jz, i, jref, 1) = c6_val
c6ab(iz, jz, i, jref, 2) = reference_cn(i, iz)
c6ab(iz, jz, i, jref, 3) = reference_cn(jref, jz)
END DO
END DO
END DO
END DO
END IF
CALL para_env%bcast(r2r4_tmp)
CALL para_env%bcast(r0ab)
CALL para_env%bcast(rcov_tmp)
IF (.NOT. para_env%is_source()) THEN
c6ab = 0.0_dp
DO jref = 1, nref
DO jz = 1, nelem
DO i = 1, nref
DO iz = 1, nelem
c6_val = get_c6(i, jref, iz, jz)
c6ab(iz, jz, i, jref, 1) = c6_val
c6ab(iz, jz, i, jref, 2) = reference_cn(i, iz)
c6ab(iz, jz, i, jref, 3) = reference_cn(jref, jz)
END DO
END DO
END DO
END DO
END IF
r2r4(:nelem) = r2r4_tmp(:nelem)
rcov(:nelem) = rcov_tmp(:nelem)
func_name = ref_functional
d3params = d3_param()
IF (para_env%is_source()) THEN
SELECT CASE (pp_type)
CASE (2)
CALL get_zero_damping(d3params, func_name, lib_error)
CASE (3)
CALL get_rational_damping(d3params, func_name, lib_error)
CASE DEFAULT
d3params = d3_param()
END SELECT
IF (ALLOCATED(lib_error)) THEN
IF (PRESENT(error)) THEN
error = "Functional '"//TRIM(ref_functional)//"' not found in s-dftd3 library"
END IF
RETURN
END IF
END IF
CALL para_env%bcast(func_name)
CALL para_env%bcast(d3params%s6)
CALL para_env%bcast(d3params%s8)
CALL para_env%bcast(d3params%a1)
CALL para_env%bcast(d3params%a2)
CALL para_env%bcast(d3params%rs6)
IF (PRESENT(error)) error = ""
do_calc_scaling = .TRUE.
IF (PRESENT(calc_scaling)) do_calc_scaling = calc_scaling
IF (do_calc_scaling) THEN
s6 = d3params%s6
s8 = d3params%s8
a1 = d3params%a1
a2 = d3params%a2
sr6 = d3params%rs6
END IF
CALL timestop(handle)
END SUBROUTINE dftd3_param_from_library
#else
! **************************************************************************************************
!> \brief Check if a functional is supported by the s-dftd3 library
!> \param pp_type ...
!> \param ref_functional ...
!> \param found ...
! **************************************************************************************************
SUBROUTINE dftd3_functional_supported(pp_type, ref_functional, found)
INTEGER, INTENT(IN) :: pp_type
CHARACTER(LEN=*), INTENT(IN) :: ref_functional
LOGICAL, INTENT(OUT) :: found
found = .FALSE.
END SUBROUTINE dftd3_functional_supported
! **************************************************************************************************
!> \brief ...
!> \param c6ab ...
!> \param maxci ...
!> \param r0ab ...
!> \param rcov ...
!> \param r2r4 ...
!> \param pp_type ...
!> \param ref_functional ...
!> \param s6 ...
!> \param s8 ...
!> \param a1 ...
!> \param a2 ...
!> \param sr6 ...
!> \param para_env ...
!> \param error ...
!> \param calc_scaling ...
! **************************************************************************************************
SUBROUTINE dftd3_param_from_library(c6ab, maxci, r0ab, rcov, r2r4, &
pp_type, ref_functional, &
s6, s8, a1, a2, sr6, &
para_env, error, calc_scaling)
REAL(KIND=dp), DIMENSION(:, :, :, :, :), &
INTENT(INOUT) :: c6ab
INTEGER, DIMENSION(:), INTENT(INOUT) :: maxci
REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: r0ab
REAL(KIND=dp), DIMENSION(:), INTENT(INOUT) :: rcov, r2r4
INTEGER, INTENT(IN) :: pp_type
CHARACTER(LEN=*), INTENT(IN) :: ref_functional
REAL(KIND=dp), INTENT(INOUT) :: s6, s8, a1, a2, sr6
TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: error
LOGICAL, INTENT(IN), OPTIONAL :: calc_scaling
CPABORT("s-dftd3 library not compiled in")
END SUBROUTINE dftd3_param_from_library
#endif
END MODULE qs_dispersion_s_dftd3

2
src/qs_dispersion_types.F
View file

@ -60,6 +60,8 @@ MODULE qs_dispersion_types
REAL(KIND=dp) :: eps_cn = -1.0_dp
LOGICAL :: d4_reference_code = .FALSE. !Use D4 calculation from ext. library
LOGICAL :: d4_debug = .FALSE. !Output debug information for D4
LOGICAL :: d3_reference_code = .FALSE. !Use D3 parameters from s-dftd3 library
LOGICAL :: d3_scaling_explicit = .FALSE. !Scaling parameters were explicitly set
LOGICAL :: doabc = .FALSE. !neglect C9 terms
LOGICAL :: c9cnst = .FALSE. !use constant c9 terms
LOGICAL :: lrc = .FALSE. !calculate a long range correction

48
src/qs_dispersion_utils.F
View file

@ -45,7 +45,8 @@ MODULE qs_dispersion_utils
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_dispersion_utils'
PUBLIC :: qs_dispersion_env_set, qs_write_dispersion
PUBLIC :: qs_dispersion_env_set, qs_write_dispersion, &
qs_scaling_dftd3, qs_scaling_dftd3bj
PUBLIC :: cellhash, xc_functional_to_d_name, xc_functional_to_d4_name_int, xc_functional_detect_expanded
! **************************************************************************************************
@ -274,16 +275,42 @@ CONTAINS
"PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", &
c_val=dispersion_env%ref_functional)
END IF
IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
CALL qs_scaling_dftd3(dispersion_env%s6, dispersion_env%sr6, &
dispersion_env%s8, dispersion_env%ref_functional)
ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
CALL qs_scaling_dftd3bj(dispersion_env%s6, dispersion_env%a1, dispersion_env%s8, &
dispersion_env%a2, dispersion_env%ref_functional)
CALL section_vals_val_get(pp_section, "D3_REFERENCE_CODE", &
l_val=dispersion_env%d3_reference_code)
IF (.NOT. dispersion_env%d3_reference_code) THEN
IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
CALL qs_scaling_dftd3(dispersion_env%s6, dispersion_env%sr6, dispersion_env%s8, &
dispersion_env%ref_functional)
ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
CALL qs_scaling_dftd3bj(dispersion_env%s6, dispersion_env%a1, dispersion_env%s8, &
dispersion_env%a2, dispersion_env%ref_functional)
END IF
END IF
ELSE
dispersion_env%d3_scaling_explicit = .TRUE.
CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
IF (.NOT. exfun) THEN
CALL xc_functional_to_d_name(xc_functional_name, dispersion_env%ref_functional)
IF (dispersion_env%ref_functional == "none") THEN
dispersion_env%ref_functional = ""
END IF
ELSE
CALL section_vals_val_get(vdw_section, &
"PAIR_POTENTIAL%REFERENCE_FUNCTIONAL", &
c_val=dispersion_env%ref_functional)
END IF
CALL section_vals_val_get(pp_section, "D3_REFERENCE_CODE", &
l_val=dispersion_env%d3_reference_code)
IF (.NOT. dispersion_env%d3_reference_code) THEN
IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
CALL qs_scaling_dftd3(dispersion_env%s6, dispersion_env%sr6, dispersion_env%s8, &
dispersion_env%ref_functional)
ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
CALL qs_scaling_dftd3bj(dispersion_env%s6, dispersion_env%a1, dispersion_env%s8, &
dispersion_env%a2, dispersion_env%ref_functional)
END IF
END IF
IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
! zero damping
CALL section_vals_val_get(pp_section, "D3_SCALING", r_vals=scal)
dispersion_env%s6 = scal(1)
dispersion_env%sr6 = scal(2)
@ -291,7 +318,6 @@ CONTAINS
dispersion_env%a1 = 0.0_dp
dispersion_env%a2 = 0.0_dp
ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
! BJ damping
CALL section_vals_val_get(pp_section, "D3BJ_SCALING", r_vals=scal)
dispersion_env%s6 = scal(1)
dispersion_env%a1 = scal(2)
@ -336,6 +362,8 @@ CONTAINS
CALL section_vals_val_get(pp_section, "D4_REFERENCE_CODE", &
l_val=dispersion_env%d4_reference_code)
CALL section_vals_val_get(pp_section, "D4_DEBUG", l_val=dispersion_env%d4_debug)
CALL section_vals_val_get(pp_section, "D3_REFERENCE_CODE", &
l_val=dispersion_env%d3_reference_code)
CALL section_vals_val_get(pp_section, "D4_CUTOFF", r_val=dispersion_env%rc_d4)
CALL section_vals_val_get(pp_section, "D4_CN_CUTOFF", r_val=dispersion_env%rc_cn)
CALL section_vals_val_get(pp_section, "FACTOR_S9_TERM", r_val=dispersion_env%s9)
@ -567,7 +595,6 @@ CONTAINS
! https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml
SELECT CASE (TRIM(functional))
CASE DEFAULT
! unknown functional
CPABORT("No DFT-D3 values available for this functional:"//TRIM(ref_functional))
CASE ("B1B95")
s6 = 1.000_dp
@ -943,7 +970,6 @@ CONTAINS
! https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml
SELECT CASE (TRIM(functional))
CASE DEFAULT
! unknown functional
CPABORT("No DFT-D3(BJ) values available for this functional:"//TRIM(functional))
CASE ("B1B95")
s6 = 1.0000_dp

14
tests/QS/regtest-dft-d3-auto-ref/TEST_FILES.toml
View file

@ -3,10 +3,10 @@
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
"pbe_dftd3_auto.inp" = [{matcher="M011", tol=1.0E-9, ref=-15.79823912329442}]
"blyp_dftd3_overwrite.inp" = [{matcher="M011", tol=1.0E-9, ref=-15.72056128}]
"blyp_dftd3_auto.inp" = [{matcher="M011", tol=1.0E-9, ref=-15.72203183029240}]
"bp86_dftd3_auto.inp" = [{matcher="M011", tol=1.0E-9, ref=-15.86955841580662}]
"b3lyp_dftd3_auto.inp" = [{matcher="M011", tol=1.0E-9, ref=-15.75872597481363}]
"pbe0_dftd3_auto.inp" = [{matcher="M011", tol=1.0E-9, ref=-15.803039411000837}]
"tpss_dftd3_auto.inp" = [{matcher="M011", tol=1.0E-9, ref=-15.81605457676979}]
"pbe_dftd3_auto.inp" = [{matcher="M011", tol=1.0E-9, ref=-17.199459250105793}]
"blyp_dftd3_overwrite.inp" = [{matcher="M011", tol=1.0E-9, ref=-8.036868767366540}]
"blyp_dftd3_auto.inp" = [{matcher="M011", tol=1.0E-9, ref=-8.036979920105619}]
"bp86_dftd3_auto.inp" = [{matcher="M011", tol=1.0E-9, ref=-8.102393104691805}]
"b3lyp_dftd3_auto.inp" = [{matcher="M011", tol=1.0E-9, ref=-48.225031871460232}]
"pbe0_dftd3_auto.inp" = [{matcher="M011", tol=1.0E-9, ref=-11.711537578730349}]
"tpss_dftd3_auto.inp" = [{matcher="M011", tol=1.0E-9, ref=-17.199721812757971}]

24
tests/QS/regtest-dft-d3-auto-ref/b3lyp_dftd3_auto.inp
View file

@ -49,23 +49,15 @@
&END DFT
&SUBSYS
&CELL
ABC 7.0 7.0 7.0
PERIODIC NONE
ABC 5.0 5.0 5.0
&END CELL
&KIND H
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q1
&COORD
F 0.000000 0.000000 -0.700000
F 0.000000 0.000000 0.700000
&END COORD
&KIND F
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PBE0-q7
&END KIND
&KIND C
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q4
&END KIND
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ../sample_xyz/ch4-ch4-in.xyz
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

26
tests/QS/regtest-dft-d3-auto-ref/blyp_dftd3_auto.inp
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@ -7,8 +7,8 @@
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL_UZH
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 300
REL_CUTOFF 30
@ -52,20 +52,20 @@
ABC 7.0 7.0 7.0
PERIODIC NONE
&END CELL
&COORD
C 0.000000 0.000000 0.000000
H 0.629118 0.629118 0.629118
H -0.629118 -0.629118 0.629118
H -0.629118 0.629118 -0.629118
H 0.629118 -0.629118 -0.629118
&END COORD
&KIND H
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q1
BASIS_SET DZVP-GTH-q1
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND C
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q4
BASIS_SET DZVP-GTH-q4
POTENTIAL GTH-BLYP-q4
&END KIND
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ../sample_xyz/ch4-ch4-in.xyz
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

26
tests/QS/regtest-dft-d3-auto-ref/blyp_dftd3_overwrite.inp
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@ -7,8 +7,8 @@
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL_UZH
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 300
REL_CUTOFF 30
@ -53,20 +53,20 @@
ABC 7.0 7.0 7.0
PERIODIC NONE
&END CELL
&COORD
C 0.000000 0.000000 0.000000
H 0.629118 0.629118 0.629118
H -0.629118 -0.629118 0.629118
H -0.629118 0.629118 -0.629118
H 0.629118 -0.629118 -0.629118
&END COORD
&KIND H
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q1
BASIS_SET DZVP-GTH-q1
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND C
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q4
BASIS_SET DZVP-GTH-q4
POTENTIAL GTH-BLYP-q4
&END KIND
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ../sample_xyz/ch4-ch4-in.xyz
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

26
tests/QS/regtest-dft-d3-auto-ref/bp86_dftd3_auto.inp
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@ -7,8 +7,8 @@
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL_UZH
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 300
REL_CUTOFF 30
@ -52,20 +52,20 @@
ABC 7.0 7.0 7.0
PERIODIC NONE
&END CELL
&COORD
C 0.000000 0.000000 0.000000
H 0.629118 0.629118 0.629118
H -0.629118 -0.629118 0.629118
H -0.629118 0.629118 -0.629118
H 0.629118 -0.629118 -0.629118
&END COORD
&KIND H
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q1
BASIS_SET DZVP-GTH-q1
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND C
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q4
BASIS_SET DZVP-GTH-q4
POTENTIAL GTH-BLYP-q4
&END KIND
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ../sample_xyz/ch4-ch4-in.xyz
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

32
tests/QS/regtest-dft-d3-auto-ref/pbe0_dftd3_auto.inp
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@ -7,7 +7,7 @@
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_SET
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL_UZH
&MGRID
CUTOFF 300
@ -49,23 +49,25 @@
&END DFT
&SUBSYS
&CELL
ABC 7.0 7.0 7.0
PERIODIC NONE
ABC 5.0 5.0 5.0
&END CELL
&COORD
N 0.000000 0.000000 0.000000
H 0.000000 -0.938000 0.380000
H 0.000000 0.938000 0.380000
H 0.000000 0.000000 -0.960000
&END COORD
&KIND H
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q1
BASIS_SET DZVP-MOLOPT-PBE0-GTH-q1
POTENTIAL GTH-PBE0-q1
&END KIND
&KIND C
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q4
&KIND O
BASIS_SET DZVP-MOLOPT-PBE0-GTH-q6
POTENTIAL GTH-PBE0-q6
&END KIND
&KIND N
BASIS_SET DZVP-MOLOPT-PBE0-GTH-q5
POTENTIAL GTH-PBE0-q5
&END KIND
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ../sample_xyz/ch4-ch4-in.xyz
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

24
tests/QS/regtest-dft-d3-auto-ref/pbe_dftd3_auto.inp
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@ -39,6 +39,7 @@
&PAIR_POTENTIAL
PARAMETER_FILE_NAME dftd3.dat
TYPE DFTD3
VERBOSE_OUTPUT
&PRINT_DFTD
&END PRINT_DFTD
&END PAIR_POTENTIAL
@ -49,23 +50,20 @@
&END DFT
&SUBSYS
&CELL
ABC 7.0 7.0 7.0
PERIODIC NONE
ABC 5.0 5.0 5.0
&END CELL
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&KIND H
BASIS_SET ORB SZV-GTH-PADE
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q4
&KIND O
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q6
&END KIND
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ../sample_xyz/ch4-ch4-in.xyz
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

27
tests/QS/regtest-dft-d3-auto-ref/tpss_dftd3_auto.inp
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@ -7,7 +7,7 @@
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_SET
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL_UZH
&MGRID
CUTOFF 300
@ -49,23 +49,20 @@
&END DFT
&SUBSYS
&CELL
ABC 7.0 7.0 7.0
PERIODIC NONE
ABC 5.0 5.0 5.0
&END CELL
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&KIND H
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q1
BASIS_SET DZVP-MOLOPT-SCAN-GTH-q1
POTENTIAL GTH-SCAN-q1
&END KIND
&KIND C
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q4
&KIND O
BASIS_SET DZVP-MOLOPT-SCAN-GTH-q6
POTENTIAL GTH-SCAN-q6
&END KIND
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ../sample_xyz/ch4-ch4-in.xyz
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

22
tests/QS/regtest-dft-d3-lib-ref/README.md Normal file
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@ -0,0 +1,22 @@
# DFT-D3 LIB Regression Tests
## Purpose
Tests for DFT-D3 dispersion correction using the s-dftd3 library (D3_REFERENCE_CODE mode).
## Description
Tests DFT-D3 (zero-damping) with s-dftd3 library instead of dftd3.dat file. Compare results with
regtest-dft-d3-auto-ref tests.
## Requirements
- s_dftd3 library must be linked
## Functionals Tested
- BLYP, B3LYP, BP86, PBE, PBE0, TPSS
## Reference
Compare with regtest-dft-d3-auto-ref for validation of LIB vs AUTO mode consistency.

7
tests/QS/regtest-dft-d3-lib-ref/TEST_FILES.toml Normal file
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@ -0,0 +1,7 @@
# Library-based tests (s-dftd3) for comparison with file-based
"pbe_dftd3_lib.inp" = [{matcher="M011", tol=1.0E-10, ref=-17.19945925011167}]
"blyp_dftd3_lib.inp" = [{matcher="M011", tol=1.0E-10, ref=-8.03697992023628}]
"bp86_dftd3_lib.inp" = [{matcher="M011", tol=1.0E-10, ref=-8.10239310481293}]
"b3lyp_dftd3_lib.inp" = [{matcher="M011", tol=1.0E-10, ref=-48.22503187144780}]
"pbe0_dftd3_lib.inp" = [{matcher="M011", tol=1.0E-10, ref=-11.71153757876755}]
"tpss_dftd3_lib.inp" = [{matcher="M011", tol=1.0E-10, ref=-17.19972181276416}]

63
tests/QS/regtest-dft-d3-lib-ref/b3lyp_dftd3_lib.inp Normal file
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@ -0,0 +1,63 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT dftd3_b3lyp_lib
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL_UZH
&MGRID
CUTOFF 300
REL_CUTOFF 30
&END MGRID
&POISSON
PERIODIC none
POISSON_SOLVER MT
&END POISSON
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
EPS_SCF 1.0E-6
MAX_SCF 40
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 10
&END OUTER_SCF
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
D3_REFERENCE_CODE
TYPE DFTD3
&PRINT_DFTD
&END PRINT_DFTD
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL B3LYP
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0
&END CELL
&COORD
F 0.000000 0.000000 -0.700000
F 0.000000 0.000000 0.700000
&END COORD
&KIND F
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PBE0-q7
&END KIND
&END SUBSYS
&END FORCE_EVAL

71
tests/QS/regtest-dft-d3-lib-ref/blyp_dftd3_lib.inp Normal file
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@ -0,0 +1,71 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT dftd3_blyp_lib
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 300
REL_CUTOFF 30
&END MGRID
&POISSON
PERIODIC none
POISSON_SOLVER MT
&END POISSON
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
EPS_SCF 1.0E-6
MAX_SCF 40
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 10
&END OUTER_SCF
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
D3_REFERENCE_CODE
TYPE DFTD3
&PRINT_DFTD
&END PRINT_DFTD
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 7.0 7.0 7.0
PERIODIC NONE
&END CELL
&COORD
C 0.000000 0.000000 0.000000
H 0.629118 0.629118 0.629118
H -0.629118 -0.629118 0.629118
H -0.629118 0.629118 -0.629118
H 0.629118 -0.629118 -0.629118
&END COORD
&KIND H
BASIS_SET DZVP-GTH-q1
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND C
BASIS_SET DZVP-GTH-q4
POTENTIAL GTH-BLYP-q4
&END KIND
&END SUBSYS
&END FORCE_EVAL

71
tests/QS/regtest-dft-d3-lib-ref/bp86_dftd3_lib.inp Normal file
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@ -0,0 +1,71 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT dftd3_bp86_lib
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 300
REL_CUTOFF 30
&END MGRID
&POISSON
PERIODIC none
POISSON_SOLVER MT
&END POISSON
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
EPS_SCF 1.0E-6
MAX_SCF 40
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 10
&END OUTER_SCF
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
D3_REFERENCE_CODE
TYPE DFTD3
&PRINT_DFTD
&END PRINT_DFTD
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL BP
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 7.0 7.0 7.0
PERIODIC NONE
&END CELL
&COORD
C 0.000000 0.000000 0.000000
H 0.629118 0.629118 0.629118
H -0.629118 -0.629118 0.629118
H -0.629118 0.629118 -0.629118
H 0.629118 -0.629118 -0.629118
&END COORD
&KIND H
BASIS_SET DZVP-GTH-q1
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND C
BASIS_SET DZVP-GTH-q4
POTENTIAL GTH-BLYP-q4
&END KIND
&END SUBSYS
&END FORCE_EVAL

73
tests/QS/regtest-dft-d3-lib-ref/pbe0_dftd3_lib.inp Normal file
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@ -0,0 +1,73 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT dftd3_pbe0_lib
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL_UZH
&MGRID
CUTOFF 300
REL_CUTOFF 30
&END MGRID
&POISSON
PERIODIC none
POISSON_SOLVER MT
&END POISSON
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
EPS_SCF 1.0E-6
MAX_SCF 40
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 10
&END OUTER_SCF
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
D3_REFERENCE_CODE
TYPE DFTD3
&PRINT_DFTD
&END PRINT_DFTD
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL PBE0
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0
&END CELL
&COORD
N 0.000000 0.000000 0.000000
H 0.000000 -0.938000 0.380000
H 0.000000 0.938000 0.380000
H 0.000000 0.000000 -0.960000
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-PBE0-GTH-q1
POTENTIAL GTH-PBE0-q1
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-PBE0-GTH-q6
POTENTIAL GTH-PBE0-q6
&END KIND
&KIND N
BASIS_SET DZVP-MOLOPT-PBE0-GTH-q5
POTENTIAL GTH-PBE0-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL

68
tests/QS/regtest-dft-d3-lib-ref/pbe_dftd3_lib.inp Normal file
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@ -0,0 +1,68 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT dftd3_pbe_lib
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL_UZH
&MGRID
CUTOFF 300
REL_CUTOFF 30
&END MGRID
&POISSON
PERIODIC none
POISSON_SOLVER MT
&END POISSON
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
EPS_SCF 1.0E-6
MAX_SCF 40
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 10
&END OUTER_SCF
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
D3_REFERENCE_CODE
TYPE DFTD3
&PRINT_DFTD
&END PRINT_DFTD
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0
&END CELL
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&KIND H
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL

68
tests/QS/regtest-dft-d3-lib-ref/tpss_dftd3_lib.inp Normal file
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@ -0,0 +1,68 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT dftd3_tpss_lib
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL_UZH
&MGRID
CUTOFF 300
REL_CUTOFF 30
&END MGRID
&POISSON
PERIODIC none
POISSON_SOLVER MT
&END POISSON
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
EPS_SCF 1.0E-6
MAX_SCF 40
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 10
&END OUTER_SCF
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
D3_REFERENCE_CODE
TYPE DFTD3
&PRINT_DFTD
&END PRINT_DFTD
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL TPSS
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0
&END CELL
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SCAN-GTH-q1
POTENTIAL GTH-SCAN-q1
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SCAN-GTH-q6
POTENTIAL GTH-SCAN-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL

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# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
"scan_d3_s.inp" = [{matcher="M033", tol=1.0E-10, ref=-0.00043770835513}]
"dftd3src1.inp" = [{matcher="M033", tol=1.0E-10, ref=-0.026101680626}]
"dftd3src2.inp" = [{matcher="M033", tol=1.0E-10, ref=-0.01190472463099}]
"dftd3_t1.inp" = [{matcher="M033", tol=1.0E-10, ref=-0.0014768521278}]
"dftd3_t2.inp" = [{matcher="M033", tol=1.0E-10, ref=-6.284602909e-05}]
"dftd3_t3.inp" = [{matcher="M033", tol=2.0E-10, ref=-0.0002158848508}]
#EOF

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&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT dftd3_t1
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 100
NGRIDS 1
&END MGRID
&QS
METHOD GPW
&END QS
&SCF
EPS_SCF 1.0e-0
IGNORE_CONVERGENCE_FAILURE
MAX_SCF 1
SCF_GUESS ATOMIC
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
D3_REFERENCE_CODE
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_FUNCTIONAL PBE
TYPE DFTD3
&PRINT_DFTD
&END PRINT_DFTD
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
PERIODIC NONE
&END CELL
&COORD
C 7.499969 9.250001 7.500000
C 7.499969 5.750001 7.500000
H 8.205969 8.887002 6.753000
H 6.499969 8.887002 7.262000
H 7.793968 8.887002 8.485001
H 7.499969 10.340001 7.500000
H 7.199968 6.113001 6.517000
H 8.501968 6.113001 7.731000
H 6.798969 6.113001 8.252001
H 7.499969 4.660001 7.500000
&END COORD
&KIND H
BASIS_SET DZV-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET DZVP-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&END SUBSYS
&END FORCE_EVAL

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&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT dftd3_t2
RUN_TYPE ENERGY_FORCE
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 10
NGRIDS 1
&END MGRID
&QS
METHOD GPW
&END QS
&SCF
EPS_SCF 1.0e-0
MAX_SCF 1
SCF_GUESS ATOMIC
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
CALCULATE_C9_TERM T
D3_REFERENCE_CODE
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_FUNCTIONAL PBE
TYPE DFTD3
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
PERIODIC NONE
&END CELL
&COORD
UNIT bohr
He 1.501 0.0 0.0
He -1.500 0.0 0.0
He 0.000 1.5 0.0
&END COORD
&KIND He
BASIS_SET SZV-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q2
&END KIND
&END SUBSYS
&END FORCE_EVAL

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&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT dftd3_t3
RUN_TYPE ENERGY_FORCE
&END GLOBAL
&FORCE_EVAL
METHOD QS
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 10
NGRIDS 1
&END MGRID
&QS
METHOD GPW
&END QS
&SCF
EPS_SCF 1.0e-0
MAX_SCF 1
SCF_GUESS ATOMIC
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
CALCULATE_C9_TERM T
D3_REFERENCE_CODE
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_FUNCTIONAL PBE
R_CUTOFF 7.
TYPE DFTD3
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&PRINT
&FORCES
&END FORCES
&END PRINT
&SUBSYS
&CELL
ABC 3.0 3.0 3.0
&END CELL
&COORD
SCALED
He 0.5 0.5 0.5
&END COORD
&KIND He
BASIS_SET SZV-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q2
&END KIND
&END SUBSYS
&END FORCE_EVAL

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&GLOBAL
PRINT_LEVEL LOW
PROJECT D3-SRC
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QUICKSTEP
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 280
NGRIDS 5
REL_CUTOFF 40
&END MGRID
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END POISSON
&QS
EPS_DEFAULT 1.0E-12
EPS_GVG 1.0E-6
&END QS
&SCF
EPS_SCF 1.0E-6
IGNORE_CONVERGENCE_FAILURE
MAX_SCF 1
SCF_GUESS ATOMIC
&OT
&END OT
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
CALCULATE_C9_TERM
D3_REFERENCE_CODE
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_FUNCTIONAL B97-3c
R_CUTOFF 7.93766
SHORT_RANGE_CORRECTION
TYPE DFTD3(BJ)
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL
&BECKE97
PARAMETRIZATION B97-3c
SCALE_C 1.0
SCALE_X 1.0
&END BECKE97
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV NN10_SMOOTH
XC_SMOOTH_RHO NN10
&END XC_GRID
&END XC
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 10. 10. 10.
PERIODIC NONE
&END CELL
&COORD
C 7.499969 9.250001 7.500000
C 7.499969 5.750001 7.500000
H 8.205969 8.887002 6.753000
H 6.499969 8.887002 7.262000
H 7.793968 8.887002 8.485001
H 7.499969 10.340001 7.500000
H 7.199968 6.113001 6.517000
H 8.501968 6.113001 7.731000
H 6.798969 6.113001 8.252001
H 7.499969 4.660001 7.500000
&END COORD
&KIND H
BASIS_SET DZVP-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND C
BASIS_SET DZVP-GTH
POTENTIAL GTH-PBE
&END KIND
&END SUBSYS
&END FORCE_EVAL

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&GLOBAL
PRINT_LEVEL LOW
PROJECT D3-SRC
RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
&END GEO_OPT
&END MOTION
&FORCE_EVAL
METHOD QUICKSTEP
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
NGRIDS 5
REL_CUTOFF 40
&END MGRID
&QS
EPS_DEFAULT 1.0E-10
EPS_GVG 1.0E-6
&END QS
&SCF
EPS_SCF 1.0E-6
MAX_SCF 50
SCF_GUESS ATOMIC
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
CALCULATE_C9_TERM
D3_REFERENCE_CODE
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_FUNCTIONAL B97-3c
R_CUTOFF 7.93766
SHORT_RANGE_CORRECTION
TYPE DFTD3(BJ)
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL
&BECKE97
PARAMETRIZATION B97-3c
SCALE_C 1.0
SCALE_X 1.0
&END BECKE97
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV NN10_SMOOTH
XC_SMOOTH_RHO NN10
&END XC_GRID
&END XC
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 10. 10. 10.
PERIODIC NONE
&END CELL
&COORD
C 7.499969 9.250001 7.500000
H 8.205969 8.887002 6.753000
H 6.499969 8.887002 7.262000
H 7.793968 8.887002 8.485001
H 7.499969 10.340001 7.500000
&END COORD
&KIND H
BASIS_SET DZVP-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND C
BASIS_SET DZVP-GTH
POTENTIAL GTH-PBE
&END KIND
&END SUBSYS
&END FORCE_EVAL

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&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT scan_d3_s
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL_UZH
&MGRID
CUTOFF 300
REL_CUTOFF 30
&END MGRID
&POISSON
PERIODIC none
POISSON_SOLVER MT
&END POISSON
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
EPS_SCF 1.0E-6
MAX_SCF 40
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 10
&END OUTER_SCF
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
D3_REFERENCE_CODE
PARAMETER_FILE_NAME dftd3.dat
TYPE DFTD3
&PRINT_DFTD
&END PRINT_DFTD
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL
&MGGA_C_SCAN
&END MGGA_C_SCAN
&MGGA_X_SCAN
&END MGGA_X_SCAN
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 7.0 7.0 7.0
PERIODIC NONE
&END CELL
&KIND H
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q4
&END KIND
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ../sample_xyz/ch4-ch4-in.xyz
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

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# DFT-D3 BJ LIB Regression Tests
## Purpose
Tests for DFT-D3 dispersion correction with Becke-Johnson damping using the s-dftd3 library
(D3_REFERENCE_CODE mode).
## Description
Tests DFT-D3 BJ with s-dftd3 library instead of dftd3.dat file. Compare results with
regtest-dft-d3-bj-auto-ref tests.
## Requirements
- s_dftd3 library must be linked
## Functionals Tested
- BLYP, B3LYP, BP86, PBE, PBE0, TPSS
## Reference
Compare with regtest-dft-d3-bj-auto-ref for validation of LIB vs AUTO mode consistency.

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# Library-based tests (s-dftd3) for comparison with file-based
"pbe_dftd3bj_lib.inp" = [{matcher="M011", tol=1.0E-10, ref=-15.80031350912787}]
"blyp_dftd3bj_lib.inp" = [{matcher="M011", tol=1.0E-10, ref=-15.72599184966717}]
"bp86_dftd3bj_lib.inp" = [{matcher="M011", tol=1.0E-10, ref=-15.87172922805780}]
"b3lyp_dftd3bj_lib.inp" = [{matcher="M011", tol=1.0E-10, ref=-15.76212963632861}]
"pbe0_dftd3bj_lib.inp" = [{matcher="M011", tol=1.0E-10, ref=-15.80458919491490}]
"tpss_dftd3bj_lib.inp" = [{matcher="M011", tol=1.0E-10, ref=-15.81827490371247}]
"o2_dftd3bj_hf3c.inp" = [{matcher="E_total", tol=1.0E-09, ref=-147.62476019079045}]

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&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT dftd3bj_b3lyp_lib
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL_UZH
&MGRID
CUTOFF 300
REL_CUTOFF 30
&END MGRID
&POISSON
PERIODIC none
POISSON_SOLVER MT
&END POISSON
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
EPS_SCF 1.0E-6
MAX_SCF 40
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 10
&END OUTER_SCF
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
D3_REFERENCE_CODE
TYPE DFTD3(BJ)
&PRINT_DFTD
&END PRINT_DFTD
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL B3LYP
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 7.0 7.0 7.0
PERIODIC NONE
&END CELL
&KIND H
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q4
&END KIND
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ../sample_xyz/ch4-ch4-in.xyz
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

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&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT dftd3bj_blyp_lib
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL_UZH
&MGRID
CUTOFF 300
REL_CUTOFF 30
&END MGRID
&POISSON
PERIODIC none
POISSON_SOLVER MT
&END POISSON
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
EPS_SCF 1.0E-6
MAX_SCF 40
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 10
&END OUTER_SCF
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
D3_REFERENCE_CODE
TYPE DFTD3(BJ)
&PRINT_DFTD
&END PRINT_DFTD
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 7.0 7.0 7.0
PERIODIC NONE
&END CELL
&KIND H
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q4
&END KIND
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ../sample_xyz/ch4-ch4-in.xyz
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

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&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT dftd3bj_bp86_lib
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL_UZH
&MGRID
CUTOFF 300
REL_CUTOFF 30
&END MGRID
&POISSON
PERIODIC none
POISSON_SOLVER MT
&END POISSON
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
EPS_SCF 1.0E-6
MAX_SCF 40
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 10
&END OUTER_SCF
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
D3_REFERENCE_CODE
TYPE DFTD3(BJ)
&PRINT_DFTD
&END PRINT_DFTD
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL BP
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 7.0 7.0 7.0
PERIODIC NONE
&END CELL
&KIND H
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q4
&END KIND
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ../sample_xyz/ch4-ch4-in.xyz
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

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&GLOBAL
PRINT_LEVEL LOW
PROJECT o2_hf3c
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MINIX
LSD
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 200
REL_CUTOFF 30
&END MGRID
&POISSON
PERIODIC NONE
PSOLVER MT
&END POISSON
&QS
METHOD GAPW
&END QS
&SCF
EPS_SCF 1.0e-6
IGNORE_CONVERGENCE_FAILURE
MAX_SCF 1
SCF_GUESS ATOMIC
&END SCF
&XC
&GCP_POTENTIAL
DELTA_ENERGY H 0.04240
DELTA_ENERGY O 0.47901
DELTA_ENERGY C 0.27995
DELTA_ENERGY N 0.35791
GLOBAL_PARAMETERS 0.1290 1.1549 1.1763 1.1526
VERBOSE T
&END GCP_POTENTIAL
&HF
&SCREENING
EPS_SCHWARZ 1.0E-6
&END SCREENING
&END HF
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
D3_REFERENCE_CODE
REFERENCE_FUNCTIONAL HF3C
SHORT_RANGE_CORRECTION TRUE
SHORT_RANGE_CORRECTION_PARAMETERS 0.03 0.70 1.50 0.75
TYPE DFTD3(BJ)
&PRINT_DFTD
&END PRINT_DFTD
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 10.0 10.0 10.0
PERIODIC NONE
&END CELL
&COORD
UNIT bohr
O 0.000000 0.000000 0.000000
O 4.000000 0.000000 0.000000
&END COORD
&KIND H
BASIS_SET minix
POTENTIAL ALL
&END KIND
&KIND C
BASIS_SET minix
POTENTIAL ALL
&END KIND
&KIND O
BASIS_SET minix
POTENTIAL ALL
&END KIND
&KIND N
BASIS_SET minix
POTENTIAL ALL
&END KIND
&END SUBSYS
&END FORCE_EVAL

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&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT dftd3bj_pbe0_lib
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL_UZH
&MGRID
CUTOFF 300
REL_CUTOFF 30
&END MGRID
&POISSON
PERIODIC none
POISSON_SOLVER MT
&END POISSON
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
EPS_SCF 1.0E-6
MAX_SCF 40
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 10
&END OUTER_SCF
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
D3_REFERENCE_CODE
TYPE DFTD3(BJ)
&PRINT_DFTD
&END PRINT_DFTD
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL PBE0
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 7.0 7.0 7.0
PERIODIC NONE
&END CELL
&KIND H
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q4
&END KIND
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ../sample_xyz/ch4-ch4-in.xyz
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

71
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@ -0,0 +1,71 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT dftd3bj_pbe_lib
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL_UZH
&MGRID
CUTOFF 300
REL_CUTOFF 30
&END MGRID
&POISSON
PERIODIC none
POISSON_SOLVER MT
&END POISSON
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
EPS_SCF 1.0E-6
MAX_SCF 40
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 10
&END OUTER_SCF
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
D3_REFERENCE_CODE
TYPE DFTD3(BJ)
&PRINT_DFTD
&END PRINT_DFTD
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 7.0 7.0 7.0
PERIODIC NONE
&END CELL
&KIND H
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q4
&END KIND
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ../sample_xyz/ch4-ch4-in.xyz
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

71
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&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT dftd3bj_tpss_lib
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL_UZH
&MGRID
CUTOFF 300
REL_CUTOFF 30
&END MGRID
&POISSON
PERIODIC none
POISSON_SOLVER MT
&END POISSON
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
EPS_SCF 1.0E-6
MAX_SCF 40
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 10
&END OUTER_SCF
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
D3_REFERENCE_CODE
TYPE DFTD3(BJ)
&PRINT_DFTD
&END PRINT_DFTD
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL TPSS
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 7.0 7.0 7.0
PERIODIC NONE
&END CELL
&KIND H
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q4
&END KIND
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ../sample_xyz/ch4-ch4-in.xyz
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

14
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@ -0,0 +1,14 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
"b3lyp_d3bj_s.inp" = [{matcher="M033", tol=1.0E-10, ref=-0.00559494623132}]
"r2scan_d3bj_s.inp" = [{matcher="M033", tol=1.0E-10, ref=-0.0010384675835}]
"revtpss_d3bj_s.inp" = [{matcher="M033", tol=1.0E-10, ref=-0.00392245917649}]
"dftd3bj_t1.inp" = [{matcher="M033", tol=1.0E-10, ref=-0.00355123782127}]
"dftd3bj_t2.inp" = [{matcher="M033", tol=1.0E-10, ref=-0.05897356225482}]
"dftd3bj_t3.inp" = [{matcher="M033", tol=3.0E-10, ref=-0.00112424003881}]
"dftd3bj_t4.inp" = [{matcher="M007", tol=1.0E-09, ref=-84.298339035}]
#EOF

72
tests/QS/regtest-dft-d3bj-s-ref/b3lyp_d3bj_s.inp Normal file
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&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT b3lyp_d3bj_s
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL_UZH
&MGRID
CUTOFF 300
REL_CUTOFF 30
&END MGRID
&POISSON
PERIODIC none
POISSON_SOLVER MT
&END POISSON
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
EPS_SCF 1.0E-6
MAX_SCF 40
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 10
&END OUTER_SCF
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
D3_REFERENCE_CODE
PARAMETER_FILE_NAME dftd3.dat
TYPE DFTD3(BJ)
&PRINT_DFTD
&END PRINT_DFTD
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL B3LYP
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 7.0 7.0 7.0
PERIODIC NONE
&END CELL
&KIND H
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q4
&END KIND
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ../sample_xyz/ch4-ch4-in.xyz
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

67
tests/QS/regtest-dft-d3bj-s-ref/dftd3bj_skala.inp Normal file
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@ -0,0 +1,67 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT dftd3bj_skala
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 100
NGRIDS 1
&END MGRID
&QS
METHOD GPW
&END QS
&SCF
EPS_SCF 1.0e-0
IGNORE_CONVERGENCE_FAILURE
MAX_SCF 1
SCF_GUESS ATOMIC
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
D3_REFERENCE_CODE
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_FUNCTIONAL SKALA
TYPE DFTD3(BJ)
&PRINT_DFTD
&END PRINT_DFTD
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
PERIODIC NONE
&END CELL
&COORD
C 7.499969 9.250001 7.500000
C 7.499969 5.750001 7.500000
H 8.205969 8.887002 6.753000
H 6.499969 8.887002 7.262000
H 7.793968 8.887002 8.485001
H 7.499969 10.340001 7.500000
H 7.199968 6.113001 6.517000
H 8.501968 6.113001 7.731000
H 6.798969 6.113001 8.252001
H 7.499969 4.660001 7.500000
&END COORD
&KIND H
BASIS_SET DZV-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET DZVP-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&END SUBSYS
&END FORCE_EVAL

67
tests/QS/regtest-dft-d3bj-s-ref/dftd3bj_t1.inp Normal file
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@ -0,0 +1,67 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT dftd3_t1
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 100
NGRIDS 1
&END MGRID
&QS
METHOD GPW
&END QS
&SCF
EPS_SCF 1.0e-0
IGNORE_CONVERGENCE_FAILURE
MAX_SCF 1
SCF_GUESS ATOMIC
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
D3_REFERENCE_CODE
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_FUNCTIONAL PBE
TYPE DFTD3(BJ)
&PRINT_DFTD
&END PRINT_DFTD
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
PERIODIC NONE
&END CELL
&COORD
C 7.499969 9.250001 7.500000
C 7.499969 5.750001 7.500000
H 8.205969 8.887002 6.753000
H 6.499969 8.887002 7.262000
H 7.793968 8.887002 8.485001
H 7.499969 10.340001 7.500000
H 7.199968 6.113001 6.517000
H 8.501968 6.113001 7.731000
H 6.798969 6.113001 8.252001
H 7.499969 4.660001 7.500000
&END COORD
&KIND H
BASIS_SET DZV-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET DZVP-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&END SUBSYS
&END FORCE_EVAL

83
tests/QS/regtest-dft-d3bj-s-ref/dftd3bj_t2.inp Normal file
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@ -0,0 +1,83 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT dftd3_t4
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 100
NGRIDS 1
&END MGRID
&QS
METHOD GPW
&END QS
&SCF
EPS_SCF 1.0e-0
MAX_SCF 1
SCF_GUESS ATOMIC
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
CALCULATE_C9_TERM T
D3BJ_SCALING 1.0e0 0.4298e0 2.6996e0 4.2359e0
D3_REFERENCE_CODE
PARAMETER_FILE_NAME dftd3.dat
R_CUTOFF 20.e0
TYPE DFTD3(BJ)
&PRINT_DFTD
&END PRINT_DFTD
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 15.0 15.0 15.0
PERIODIC NONE
&END CELL
&COORD
UNIT bohr
C -1.98010325431824 -2.68657445907593 0.00000000000000
C -2.74861383438110 -1.61655890941620 2.27939748764038
C -2.74861383438110 -1.61655890941620 -2.27939748764038
C -4.28362655639648 0.52375853061676 2.28081297874451
C -5.04836320877075 1.59685885906219 0.00000000000000
C -4.28362655639648 0.52375853061676 -2.28081297874451
C 1.98010325431824 2.68657445907593 0.00000000000000
C 2.74861383438110 1.61655890941620 -2.27939748764038
C 2.74861383438110 1.61655890941620 2.27939748764038
C 4.28362655639648 -0.52375853061676 -2.28081297874451
C 5.04836320877075 -1.59685885906219 0.00000000000000
C 4.28362655639648 -0.52375853061676 2.28081297874451
H -2.14267301559448 -2.44163894653320 -4.04838991165161
H -4.88020849227905 1.35362362861633 -4.05119180679321
H -6.24184703826904 3.25650930404663 0.00000000000000
H -4.88020849227905 1.35362362861633 4.05119180679321
H -2.14267301559448 -2.44163894653320 4.04838991165161
H -0.76727682352066 -4.33107376098633 0.00000000000000
H 0.76727682352066 4.33107376098633 0.00000000000000
H 2.14267301559448 2.44163894653320 4.04838991165161
H 4.88020849227905 -1.35362362861633 4.05119180679321
H 6.24184703826904 -3.25650930404663 0.00000000000000
H 4.88020849227905 -1.35362362861633 -4.05119180679321
H 2.14267301559448 2.44163894653320 -4.04838991165161
&END COORD
&KIND H
BASIS_SET DZV-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET DZVP-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&END SUBSYS
&END FORCE_EVAL

67
tests/QS/regtest-dft-d3bj-s-ref/dftd3bj_t3.inp Normal file
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@ -0,0 +1,67 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT dftd3_t9
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 5
TEMPERATURE 300.0
TIMESTEP 1.0
&END MD
&END MOTION
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 200
&END MGRID
&QS
METHOD GPW
&END QS
&SCF
EPS_SCF 1.0e-5
MAX_SCF 10
SCF_GUESS ATOMIC
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
CALCULATE_C9_TERM .TRUE.
D3_REFERENCE_CODE
EPS_CN 0.01
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_C9_TERM .TRUE.
REFERENCE_FUNCTIONAL PBE
R_CUTOFF 8.
TYPE DFTD3(BJ)
VERBOSE_OUTPUT
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 8.30 8.30 8.30
&END CELL
&COORD
SCALED
Ar 0.0 0.0 0.0
Ar 0.5 0.5 0.0
Ar 0.5 0.0 0.5
Ar 0.0 0.5 0.5
&END COORD
&KIND Ar
BASIS_SET SZV-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q8
&END KIND
&END SUBSYS
&END FORCE_EVAL

90
tests/QS/regtest-dft-d3bj-s-ref/dftd3bj_t4.inp Normal file
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@ -0,0 +1,90 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT dftd3_t11
RUN_TYPE CELL_OPT
&END GLOBAL
&MOTION
&CELL_OPT
EXTERNAL_PRESSURE [bar] 1.0
KEEP_ANGLES
MAX_DR 0.02
MAX_FORCE 0.0002
MAX_ITER 2
OPTIMIZER CG
RMS_DR 0.01
RMS_FORCE 0.0001
&CG
&LINE_SEARCH
TYPE 2PNT
&2PNT
&END 2PNT
&END LINE_SEARCH
&END CG
&END CELL_OPT
&GEO_OPT
MAX_ITER 3
MINIMIZER BFGS
&END GEO_OPT
&PRINT
&RESTART
&EACH
CELL_OPT 1
&END EACH
&END RESTART
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD QS
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 100
&END MGRID
&QS
METHOD GPW
&END QS
&SCF
EPS_SCF 1.0e-5
MAX_SCF 100
SCF_GUESS ATOMIC
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
CALCULATE_C9_TERM .TRUE.
D3_REFERENCE_CODE
EPS_CN 0.01
LONG_RANGE_CORRECTION .TRUE.
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_C9_TERM .TRUE.
REFERENCE_FUNCTIONAL PBE
R_CUTOFF 8.
TYPE DFTD3(BJ)
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 8.30 8.30 8.30
&END CELL
&COORD
SCALED
Ar 0.0 0.0 0.0
Ar 0.5 0.5 0.0
Ar 0.5 0.0 0.5
Ar 0.0 0.5 0.5
&END COORD
&KIND Ar
BASIS_SET SZV-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q8
&END KIND
&END SUBSYS
&END FORCE_EVAL

76
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&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT r2scan_d3bj_s
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL_UZH
&MGRID
CUTOFF 300
REL_CUTOFF 30
&END MGRID
&POISSON
PERIODIC none
POISSON_SOLVER MT
&END POISSON
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
EPS_SCF 1.0E-6
MAX_SCF 40
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 10
&END OUTER_SCF
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
D3_REFERENCE_CODE
PARAMETER_FILE_NAME dftd3.dat
TYPE DFTD3(BJ)
&PRINT_DFTD
&END PRINT_DFTD
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL
&MGGA_C_R2SCAN
&END MGGA_C_R2SCAN
&MGGA_X_R2SCAN
&END MGGA_X_R2SCAN
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 7.0 7.0 7.0
PERIODIC NONE
&END CELL
&KIND H
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q4
&END KIND
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ../sample_xyz/ch4-ch4-in.xyz
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

77
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&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT revtpss_d3bj_s
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL_UZH
&MGRID
CUTOFF 300
REL_CUTOFF 30
&END MGRID
&POISSON
PERIODIC none
POISSON_SOLVER MT
&END POISSON
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
EPS_SCF 1.0E-6
MAX_SCF 40
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 10
&END OUTER_SCF
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
D3_REFERENCE_CODE
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_FUNCTIONAL revTPSS
TYPE DFTD3(BJ)
&PRINT_DFTD
&END PRINT_DFTD
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL
&MGGA_C_REVTPSS
&END MGGA_C_REVTPSS
&MGGA_X_REVTPSS
&END MGGA_X_REVTPSS
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 7.0 7.0 7.0
PERIODIC NONE
&END CELL
&KIND H
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET ORB SZV-GTH-PADE
POTENTIAL GTH-PBE-q4
&END KIND
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ../sample_xyz/ch4-ch4-in.xyz
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

1
tests/QS/regtest-hf-3c/h2o.inp
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@ -56,6 +56,7 @@
&PAIR_POTENTIAL
D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_FUNCTIONAL PBE ! will be ignored since parameters are set explicitly
SHORT_RANGE_CORRECTION TRUE
SHORT_RANGE_CORRECTION_PARAMETERS 0.03 0.70 1.50 0.75
TYPE DFTD3(BJ)

1
tests/QS/regtest-hf-3c/o2.inp
View file

@ -59,6 +59,7 @@
&PAIR_POTENTIAL
D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_FUNCTIONAL PBE ! will be ignored since parameters are set explicitly
SHORT_RANGE_CORRECTION TRUE
SHORT_RANGE_CORRECTION_PARAMETERS 0.03 0.70 1.50 0.75
TYPE DFTD3(BJ)

6
tests/TEST_DIRS
View file

@ -4,9 +4,11 @@
# in case a new directory is added just add it at the top of the list..
# the order will be regularly checked and modified...
QS/regtest-dft-d4-auto-ref libdftd4
QS/regtest-dft-d2-auto-ref libint
QS/regtest-dft-d2-auto-ref
QS/regtest-dft-d3-auto-ref libint
QS/regtest-dft-d3-bj-auto-ref libint
QS/regtest-dft-d3-lib-ref libint s_dftd3
QS/regtest-dft-d3bj-lib-ref libint s_dftd3
QS/regtest-pcc
QS/regtest-kubo-transport
QS/regtest-gw-realspace libint !ifx
@ -295,6 +297,8 @@ QS/regtest-cdft-4-3
QS/regtest-gpw-6-4
QS/regtest-tddfpt-soc libint !ifx
QS/regtest-dft-vdw-corr-1
QS/regtest-dft-d3-s-ref s_dftd3
QS/regtest-dft-d3bj-s-ref s_dftd3
QS/regtest-cdft-4-2
QS/regtest-hybrid-2 libint !ifx
QS/regtest-admm-qps libint !ifx