Implement parallelization for hydrogen bond list setup in gfnff_hbset and gfnff_hbset0 (grimme-lab#1362)

* Format gfnff_hbset0

Signed-off-by: Igor S. Gerasimov <[email protected]>

* Format gfnff_hbset

Signed-off-by: Igor S. Gerasimov <[email protected]>

* Reorder arguments

Signed-off-by: Igor S. Gerasimov <[email protected]>

* Replace norm2 in gfnff_hbset0

Signed-off-by: Igor S. Gerasimov <[email protected]>

* Remove unused variables

Signed-off-by: Igor S. Gerasimov <[email protected]>

* Fix inout of args of gfnff_hbset0

Signed-off-by: Igor S. Gerasimov <[email protected]>

* OMP parallelization of gfnff_hbset0

Signed-off-by: Igor S. Gerasimov <[email protected]>

* Fix inout of gfnff_hbset

Signed-off-by: Igor S. Gerasimov <[email protected]>

* Use fast exit in gfnff_hbset

Signed-off-by: Igor S. Gerasimov <[email protected]>

* Replace norm2 with dot_product

Signed-off-by: Igor S. Gerasimov <[email protected]>

* Preparation for OpenMP

Signed-off-by: Igor S. Gerasimov <[email protected]>

* Fix style

Signed-off-by: Igor S. Gerasimov <[email protected]>

* Remove unused variables from gfnff_hbset

Signed-off-by: Igor S. Gerasimov <[email protected]>

* Add  OpenMP parallelization of gfnff_hbset

Signed-off-by: Igor S. Gerasimov <[email protected]>

* Do not do allocations without OpenMP

Signed-off-by: Igor S. Gerasimov <[email protected]>

* Avoid barriers

Signed-off-by: Igor S. Gerasimov <[email protected]>

* Deallocate OpenMP variables

Signed-off-by: Igor S. Gerasimov <[email protected]>

* Limit allocations in OpenMP

Signed-off-by: Igor S. Gerasimov <[email protected]>

* Remove free variable

Signed-off-by: Igor S. Gerasimov <[email protected]>

* Reorder arguments in update lists

Signed-off-by: Igor S. Gerasimov <[email protected]>

* Sync hbset0 to hbset

Signed-off-by: Igor S. Gerasimov <[email protected]>

* No need for extra elements in list if allocation is correct

Signed-off-by: Igor S. Gerasimov <[email protected]>

---------

Signed-off-by: Igor S. Gerasimov <[email protected]>
Signed-off-by: lmseidler <[email protected]>

Author: foxtran

src/gfnff/CMakeLists.txt

@@ -25,7 +25,7 @@ list(APPEND srcs
   "${dir}/generator.f90"
   "${dir}/gfnff_eg.f90"
   "${dir}/gfnff_ini.f90"
-  "${dir}/gfnff_ini2.f90"
+  "${dir}/gfnff_ini2.F90"
   "${dir}/gfnff_param.f90"
   "${dir}/gfnff_qm.f90"
   "${dir}/gfnff_rab.f"