Address code review feedback

src/dftbp/dftb/CMakeLists.txt

@@ -34,7 +34,7 @@ set(sources-fpp
   ${curdir}/halogenx.F90
   ${curdir}/hamiltonian.F90
   ${curdir}/hybridxc.F90
-  ${curdir}/multiexpan.F90
+  ${curdir}/mdftb.F90
   ${curdir}/nonscc.F90
   ${curdir}/onscorrection.F90
   ${curdir}/orbitalequiv.F90

src/dftbp/dftb/energytypes.F90

@@ -35,12 +35,22 @@ module dftbp_dftb_energytypes
     !> Range-separation energy
     real(dp) :: Efock = 0.0_dp
 
-    !> MultiPole energy
+    !> Total energy due to all multipolar interactions except the monopole-monopole.
     real(dp) :: EDftbMultiExpan = 0.0_dp
+
+    !> Energy contribution from monopole-dipole interactions.
     real(dp) :: EDftbMultiExpanMD = 0.0_dp
+
+    !> Energy contribution from dipole-dipole interactions.
     real(dp) :: EDftbMultiExpanDD = 0.0_dp
+
+    !> Energy contribution from monopole-quadrupole interactions.
     real(dp) :: EDftbMultiExpanMQ = 0.0_dp
+
+    !> Energy contribution from dipole-quadrupole interactions.
     real(dp) :: EDftbMultiExpanDQ = 0.0_dp
+
+    !> Energy contribution from quadrupole-quadrupole interactions.
     real(dp) :: EDftbMultiExpanQQ = 0.0_dp
 
     !> Spin orbit energy
@@ -129,7 +139,7 @@ module dftbp_dftb_energytypes
     !> Atom resolved spin
     real(dp), allocatable :: atomSpin(:)
 
-    !> Atom resolved Multipole
+    !> Atom resolved total multipolar energy
     real(dp), allocatable :: atomDftbMultiExpan(:)
 
     !> Atom resolved spin orbit
@@ -191,36 +201,21 @@ subroutine TEnergies_init(this, nAtom, nSpin)
     this%E0(:) = 0.0_dp
     this%EBand(:) = 0.0_dp
 
-    allocate(this%atomRep(nAtom))
-    allocate(this%atomNonSCC(nAtom))
-    allocate(this%atomSCC(nAtom))
-    allocate(this%atomSpin(nAtom))
-    allocate(this%atomLS(nAtom))
-    allocate(this%atomDftbu(nAtom))
-    allocate(this%atomExt(nAtom))
-    allocate(this%atomElec(nAtom))
-    allocate(this%atomDisp(nAtom))
-    allocate(this%atomOnSite(nAtom))
-    allocate(this%atomHalogenX(nAtom))
-    allocate(this%atom3rd(nAtom))
-    allocate(this%atomDftbMultiExpan(nAtom))
-    allocate(this%atomSolv(nAtom))
-    allocate(this%atomTotal(nAtom))
-    this%atomRep(:) = 0.0_dp
-    this%atomNonSCC(:) = 0.0_dp
-    this%atomSCC(:) = 0.0_dp
-    this%atomSpin(:) = 0.0_dp
-    this%atomLS(:) = 0.0_dp
-    this%atomDftbu(:) = 0.0_dp
-    this%atomExt(:) = 0.0_dp
-    this%atomElec(:) = 0.0_dp
-    this%atomDisp(:) = 0.0_dp
-    this%atomOnSite(:) = 0.0_dp
-    this%atomHalogenX(:) = 0.0_dp
-    this%atom3rd(:) = 0.0_dp
-    this%atomDftbMultiExpan(:) = 0.0_dp
-    this%atomSolv(:) = 0.0_dp
-    this%atomTotal(:) = 0.0_dp
+    allocate(this%atomRep(nAtom), source=0.0_dp)
+    allocate(this%atomNonSCC(nAtom), source=0.0_dp)
+    allocate(this%atomSCC(nAtom), source=0.0_dp)
+    allocate(this%atomSpin(nAtom), source=0.0_dp)
+    allocate(this%atomLS(nAtom), source=0.0_dp)
+    allocate(this%atomDftbu(nAtom), source=0.0_dp)
+    allocate(this%atomExt(nAtom), source=0.0_dp)
+    allocate(this%atomElec(nAtom), source=0.0_dp)
+    allocate(this%atomDisp(nAtom), source=0.0_dp)
+    allocate(this%atomOnSite(nAtom), source=0.0_dp)
+    allocate(this%atomHalogenX(nAtom), source=0.0_dp)
+    allocate(this%atom3rd(nAtom), source=0.0_dp)
+    allocate(this%atomDftbMultiExpan(nAtom), source=0.0_dp)
+    allocate(this%atomSolv(nAtom), source=0.0_dp)
+    allocate(this%atomTotal(nAtom), source=0.0_dp)
 
     this%Erep = 0.0_dp
     this%EnonSCC = 0.0_dp

src/dftbp/dftb/getenergies.F90

@@ -18,7 +18,7 @@ module dftbp_dftb_getenergies
   use dftbp_dftb_dftbplusu, only : TDftbU
   use dftbp_dftb_dispiface, only : TDispersionIface
   use dftbp_dftb_energytypes, only : TEnergies
-  use dftbp_dftb_multiexpan, only : TDftbMultiExpan
+  use dftbp_dftb_multiexpan, only : TMdftb
   use dftbp_dftb_onsitecorrection, only : getEons
   use dftbp_dftb_periodic, only : TNeighbourList
   use dftbp_dftb_populations, only : mulliken
@@ -76,7 +76,7 @@ subroutine calcEnergies(env, sccCalc, tblite, qOrb, q0, chargePerShell, multipol
     type(TMultipole), intent(in) :: multipole
 
     !> DFTB multipole moments
-    type(TDftbMultiExpan), intent(inout), allocatable :: dftbMultiExpan
+    type(TMdftb), intent(inout), allocatable :: dftbMultiExpan
 
     !> chemical species
     !> Chemical species

src/dftbp/dftb/hamiltonian.F90

@@ -17,7 +17,7 @@ module dftbp_dftb_hamiltonian
   use dftbp_dftb_dftbplusu, only : TDftbU
   use dftbp_dftb_dispersions, only : TDispersionIface
   use dftbp_dftb_extfields, only : TEField
-  use dftbp_dftb_multiexpan, only : TDftbMultiExpan
+  use dftbp_dftb_multiexpan, only : TMdftb
   use dftbp_dftb_periodic, only : TNeighbourList
   use dftbp_dftb_potentials, only : TPotentials
   use dftbp_dftb_scc, only : TScc
@@ -365,7 +365,7 @@ subroutine getSccHamiltonian(env, H0, ints, nNeighbourSK, neighbourList, species
     type(TPotentials), intent(in) :: potential
 
     !> DFTB multipole expansion
-    type(TDftbMultiExpan), allocatable, intent(inout) :: dftbMultiExpan
+    type(TMdftb), allocatable, intent(inout) :: dftbMultiExpan
 
     !> Is this DFTB/SSR formalism
     logical, intent(in) :: isREKS