Defaults and bug-fixes

crest-lab · Oct 2, 2023 · 62b735c · 62b735c
1 parent eecb0a9
commit 62b735c
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Showing 4 changed files with 4 additions and 2 deletions.
diff --git 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
@@ -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
@@ -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
@@ -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