diff --git a/config/CMakeLists.txt b/config/CMakeLists.txt index fe76d852..fa24b051 100644 --- a/config/CMakeLists.txt +++ b/config/CMakeLists.txt @@ -51,7 +51,7 @@ check_minimal_compiler_version("Fortran" "${fortran_minimal_versions}") option(WITH_OpenMP "Enable support for shared memory parallelisation with OpenMP" TRUE) -option(WITH_TBLITE "Enable build with the lightweight tight-binding library" FALSE) +option(WITH_TBLITE "Enable build with the lightweight tight-binding library" TRUE) option(WITH_TOMLF "Enable build with toml-f support" TRUE) diff --git a/meson_options.txt b/meson_options.txt index a663e23c..44c8767b 100644 --- a/meson_options.txt +++ b/meson_options.txt @@ -38,7 +38,7 @@ option( option( 'WITH_TBLITE', type: 'boolean', - value: false, + value: true, description: 'build with tblite integration', ) option( diff --git a/src/calculator/lwoniom.F90 b/src/calculator/lwoniom.F90 index f316a333..499f45b0 100644 --- a/src/calculator/lwoniom.F90 +++ b/src/calculator/lwoniom.F90 @@ -200,6 +200,7 @@ subroutine ONIOM_get_fraggrad(ONIOM,F,gradient,highlow,energy) integer,intent(in) :: highlow real(wp),intent(out),optional :: energy integer :: natf,root_id + gradient = 0.0_wp #ifdef WITH_LWONIOM if(F > ONIOM%nfrag ) error stop 'ONIOM fragment mismatch' select case(highlow) diff --git a/src/classes.f90 b/src/classes.f90 index e0a2840c..b8673e2b 100644 --- a/src/classes.f90 +++ b/src/classes.f90 @@ -490,6 +490,7 @@ module crest_data logical :: esort = .false. !> legacy option in old cregen logical :: ext !> external logical :: extLFER = .false. !> read in external LFER parameters + logical :: FINAL_GFN2_OPT = .false. logical :: fullcre = .false. !> calculate exact rotamer degeneracies logical :: gbsa !> use gbsa logical :: gcmultiopt !> 2 level optimization for GC in V2