Clean mDFTB

Author: vnquanvuong

src/dftbp/dftb/hamiltonian.F90

@@ -211,7 +211,6 @@ subroutine addChargePotentials(env, sccCalc, tblite, updateScc, qInput, q0, char
     ! local variables
     real(dp), allocatable :: atomPot(:,:)
     real(dp), allocatable :: shellPot(:,:,:)
-    real(dp), allocatable :: deltaMAtom(:)
     real(dp), allocatable :: dipPot(:,:), quadPot(:,:)
     integer, pointer :: pSpecies0(:)
     integer :: nAtom, nSpin
@@ -269,12 +268,9 @@ subroutine addChargePotentials(env, sccCalc, tblite, updateScc, qInput, q0, char
       end if
     end if
 
-    if (allocated(dftbMultiExpan)) then
-      allocate(deltaMAtom(nAtom))
-      call sccCalc%getDeltaQAtom(deltaMAtom)
-      call dftbMultiExpan%updateDQPotentials(deltaMAtom)
-      deallocate(deltaMAtom)
-    end if
+    ! if (allocated(dftbMultiExpan)) then
+    !   call dftbMultiExpan%updateDQPotentials(sum(qInput(:,:,1) - q0(:,:,1), dim=1))
+    ! end if
 
     if (allocated(thirdOrd)) then
       call thirdOrd%updateCharges(pSpecies0, neighbourList, qInput, q0, img2CentCell, orb)

src/dftbp/dftb/scc.F90

@@ -152,9 +152,6 @@ module dftbp_dftb_scc
     !> Updates the SCC module, if the charges have been changed
     procedure :: updateCharges
 
-    !> get DeltaQAtom for multipole contribution
-    procedure :: getDeltaQAtom
-
     !> Set external charge field
     procedure :: setExternalCharges
 
@@ -445,22 +442,6 @@ subroutine updateCharges(this, env, qOrbital, orb, species, q0)
   end subroutine updateCharges
 
 
-  !> get DeltaQAtom
-  subroutine getDeltaQAtom(this, deltaQAtom)
-
-    !> Resulting module variables
-    class(TScc), intent(in) :: this
-
-    !> Output DeltaQAtom
-    real(dp), intent(out) :: deltaQAtom(:)
-
-    @:ASSERT(this%tInitialised)
-
-    deltaQAtom = this%deltaQAtom
-
-  end subroutine getDeltaQAtom
-
-
   !> Update potential shifts. Call after updateCharges
   subroutine updateShifts(this, env, orb, species, iNeighbour, img2CentCell)
 

src/dftbp/dftbplus/main.F90

@@ -877,6 +877,14 @@ subroutine processOutputCharges(env, this)
 
     end if
 
+    if (allocated(this%dftbMultiExpan)) then
+      call this%dftbMultiExpan%updateDeltaDQAtom(this%ints%overlap, this%rhoPrim(:,1),&
+          & this%orb, this%neighbourList%iNeighbour, this%nNeighbourSK, this%img2CentCell,&
+          & this%iSparseStart, this%q0)
+
+      call this%dftbMultiExpan%updateDQPotentials(sum(this%qOutput(:,:,1) - this%q0(:,:,1), dim=1))
+    end if
+
   #:if WITH_TRANSPORT
     ! Overrides input charges with uploaded contact charges
     if (this%tUpload) then
@@ -1427,11 +1435,11 @@ subroutine processGeometry(this, env, iGeoStep, iLatGeoStep, tWriteRestart, tSto
               & this%nNeighbourCam, this%nNeighbourCamSym, this%deltaDftb, errStatus)
           if (errStatus%hasError()) call error(errStatus%message)
 
-          if (allocated(this%dftbMultiExpan)) then
-            call this%dftbMultiExpan%updateDeltaDQAtom(this%ints%overlap, this%rhoPrim(:,1),&
-                & this%orb, this%neighbourList%iNeighbour, this%nNeighbourSK, this%img2CentCell,&
-                & this%iSparseStart, this%q0)
-          end if
+          ! if (allocated(this%dftbMultiExpan)) then
+          !   call this%dftbMultiExpan%updateDeltaDQAtom(this%ints%overlap, this%rhoPrim(:,1),&
+          !       & this%orb, this%neighbourList%iNeighbour, this%nNeighbourSK, this%img2CentCell,&
+          !       & this%iSparseStart, this%q0)
+          ! end if
 
           if (this%tWriteBandDat) then
             if (this%deltaDftb%nDeterminant() == 1) then