diff --git a/src/dftbp/api/mm/capi.F90 b/src/dftbp/api/mm/capi.F90 index e8519660db..fd8f5d20da 100644 --- a/src/dftbp/api/mm/capi.F90 +++ b/src/dftbp/api/mm/capi.F90 @@ -14,7 +14,8 @@ module dftbp_capi use dftbp_common_globalenv, only : instanceSafeBuild use dftbp_dftbplus_qdepextpotgenc, only :& & getExtPotIfaceC, getExtPotGradIfaceC, TQDepExtPotGenC, TQDepExtPotGenC_init - use dftbp_mmapi, only : TDftbPlus, TDftbPlus_init, TDftbPlus_destruct, TDftbPlusInput, TDftbPlusAtomList + use dftbp_mmapi, only : TDftbPlus, TDftbPlus_init, TDftbPlus_destruct, TDftbPlusInput,& + & TDftbPlusAtomList use dftbp_type_linkedlist, only : TListString, append, init, destruct implicit none private diff --git a/src/dftbp/api/mm/mmapi.F90 b/src/dftbp/api/mm/mmapi.F90 index 0cf1534536..8c6fa1d5e7 100644 --- a/src/dftbp/api/mm/mmapi.F90 +++ b/src/dftbp/api/mm/mmapi.F90 @@ -307,12 +307,12 @@ end subroutine TDftbPlusAtomList_addToInpData !> Initialises a DFTB+ instance - !> - !> Note: due to some remaining global variables in the DFTB+ core, only one instance can be - !> initialised within one process. Therefore, this routine can not be called twice, unless the - !> TDftbPlus_destruct() has been called in between the inits (or the instance had already been finalized). - !> Otherwise the subroutine will stop. - !> + !! + !! Note: due to some remaining global variables in the DFTB+ core, only one instance can be + !! initialised within one process. Therefore, this routine can not be called twice, unless the + !! TDftbPlus_destruct() has been called in between the inits (or the instance had already been + !! finalized). Otherwise the subroutine will stop. + !! subroutine TDftbPlus_init(this, outputUnit, mpiComm, devNull) !> Instance @@ -330,15 +330,15 @@ subroutine TDftbPlus_init(this, outputUnit, mpiComm, devNull) integer :: stdOut - #:if not INSTANCE_SAFE_BUILD - if (nInstance_ /= 0) then - call error("This build does not support multiple DFTB+ instances") - end if - nInstance_ = 1 - #:endif + #:if not INSTANCE_SAFE_BUILD + if (nInstance_ /= 0) then + call error("This build does not support multiple DFTB+ instances") + end if + nInstance_ = 1 + #:endif if (present(mpiComm) .and. .not. withMpi) then - call error("MPI Communicator supplied to initialise serial DFTB+ instance") + call error("MPI Communicator supplied to initialise a serial DFTB+ instance") end if if (present(outputUnit)) then @@ -634,9 +634,9 @@ end subroutine TDftbPlus_getStressTensor !> Returns the gradients on the external charges. - !> - !> This function may only be called if TDftbPlus_setExternalCharges was called before it - !> + !! + !! This function may only be called if TDftbPlus_setExternalCharges was called before it + !! subroutine TDftbPlus_getExtChargeGradients(this, gradients) !> Instance @@ -865,10 +865,10 @@ end subroutine TDftbPlus_checkInit !> Reads out the atomic angular momenta from an SK-file - !> - !> NOTE: This only works with handcrafted (non-standard) SK-files, where the nr. of shells - !> has been added as 3rd entry to the first line of the homo-nuclear SK-files. - !> + !! + !! NOTE: This only works with handcrafted (non-standard) SK-files, where the nr. of shells + !! has been added as 3rd entry to the first line of the homo-nuclear SK-files. + !! function getMaxAngFromSlakoFile(slakoFile) result(maxAng) !> Instance.