Enforce SCC when hybrid functionals (dftbplus#1571)

* Only parse for SCC keyword if not a hybrid DFTB calculation * Remove SCC keyword from parser when hybrid for parser 14 onwards (updating affected v14 tests) * Trap for non-SCC when invoking hybrid functionals
bhourahine · Dec 3, 2024 · d065164 · d065164
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diff --git a/doc/dftb+/manual/dftbp.tex b/doc/dftb+/manual/dftbp.tex
@@ -1411,8 +1411,9 @@ \subsection{Density Functional based Tight Binding}
 
 \begin{description}
 \item[\is{SCC}] If set to \is{Yes}, a self consistent charge (SCC)
-  calculation is made.
-
+  calculation is made. {\bf Note:} this keyword is not read for hybrid
+  calculations (\pref{sec:dftbp.Hybrid}), as these are {\em always}
+  SCC.
 \item[\is{SCCTolerance}] Stopping criteria for the SCC.  Specifies the
   tolerance for the maximum difference in any charge between two SCC
   cycles.
@@ -4553,7 +4554,9 @@ \subsubsection{DFTB3-D3H5}
 \subsection{Hybrid}
 \label{sec:dftbp.Hybrid}
 
-The \kw{Hybrid} keyword specifies the use of a (range-separated) hybrid functional.
+The \kw{Hybrid} keyword specifies the use of a (range-separated)
+hybrid functional.  This model automatically enforces self-consistent
+(SCC) calculations, so does not use the \kw{SCC} keyword in its input.
 For the non-periodic formalism we refer to
 Refs.~\cite{niehaus-PSSB-249-237,lutsker-JCP-143-184107}, whereas the formalism for
 periodic boundary conditions is developed in Ref.~\cite{vdH-PRM-7-063802}.

diff --git a/src/dftbp/dftbplus/initprogram.F90 b/src/dftbp/dftbplus/initprogram.F90
@@ -1397,6 +1397,7 @@ subroutine initProgramVariables(this, input, env)
     this%isElecDyn = allocated(input%ctrl%elecDynInp)
     this%isLinResp = allocated(input%ctrl%lrespini)
     this%isHybridXc = allocated(input%ctrl%hybridXcInp)
+    if (this%isHybridXc .and. .not. this%tSccCalc) call error("Hybrid calculations must be SCC")
     if (this%isHybridXc) then
       this%hybridXcAlg = input%ctrl%hybridXcInp%hybridXcAlg
       this%checkStopHybridCalc = input%ctrl%checkStopHybridCalc

diff --git a/src/dftbp/dftbplus/oldcompat.F90 b/src/dftbp/dftbplus/oldcompat.F90
@@ -840,7 +840,7 @@ subroutine convert_13_14(root)
     !> Root tag of the HSD-tree
     type(fnode), pointer :: root
 
-    type(fnode), pointer :: ch1
+    type(fnode), pointer :: ch1, ch2, par, dummy
 
     call getDescendant(root, "Analysis/CalculateForces", ch1)
     if (associated(ch1)) then
@@ -855,6 +855,14 @@ subroutine convert_13_14(root)
       call setNodeName(ch1, "Hybrid")
     end if
 
+    call getDescendant(root, "Hamiltonian/DFTB/Hybrid", ch1)
+    if (associated(ch1)) then
+      call detailedWarning(ch1, "'Hamiltonian/DFTB/SCC' keyword removed as hybrid calculations are&
+          & always SCC.")
+      call getDescendant(root, "Hamiltonian/DFTB/SCC", ch2, parent=par)
+      dummy => removeChild(par, ch2)
+    end if
+
   end subroutine convert_13_14
 
 

diff --git a/src/dftbp/dftbplus/parser.F90 b/src/dftbp/dftbplus/parser.F90
@@ -1460,8 +1460,14 @@ subroutine readDFTBHam(node, ctrl, geo, slako, poisson, errStatus)
 
     call parseChimes(node, ctrl%chimesRepInput)
 
-    ! SCC
-    call getChildValue(node, "SCC", ctrl%tSCC, .false.)
+    call parseHybridBlock(node, ctrl%hybridXcInp, geo, skFiles)
+
+    if (allocated(ctrl%hybridXcInp)) then
+      ctrl%tSCC = .true.
+    else
+      ! SCC
+      call getChildValue(node, "SCC", ctrl%tSCC, .false.)
+    end if
 
     if (ctrl%tSCC) then
       call getChildValue(node, "ShellResolvedSCC", ctrl%tShellResolved, .false.)
@@ -1476,8 +1482,6 @@ subroutine readDFTBHam(node, ctrl, geo, slako, poisson, errStatus)
       skInterMeth = skEqGridNew
     end if
 
-    call parseHybridBlock(node, ctrl%hybridXcInp, geo, skFiles)
-
     if (.not. allocated(ctrl%hybridXcInp)) then
       call getChild(node, "TruncateSKRange", child, requested=.false.)
       if (associated(child)) then

diff --git a/test/app/dftb+/hybrid/cluster/Benzene-Spinpol-matrix/dftb_in.hsd b/test/app/dftb+/hybrid/cluster/Benzene-Spinpol-matrix/dftb_in.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   SCCTolerance = 1e-08
 
   Charge = 2

diff --git a/test/app/dftb+/hybrid/cluster/Benzene-TD-LC-Spinpol-Force/dftb_in.hsd b/test/app/dftb+/hybrid/cluster/Benzene-TD-LC-Spinpol-Force/dftb_in.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   SCCTolerance = 1e-12
 
   Charge = 2

diff --git a/test/app/dftb+/hybrid/cluster/Thymine-spin-matrix-force-mpi-grp1/dftb_in.hsd b/test/app/dftb+/hybrid/cluster/Thymine-spin-matrix-force-mpi-grp1/dftb_in.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   SCCTolerance = 1.0e-10
 
   Mixer = Broyden {}

diff --git a/test/app/dftb+/hybrid/cluster/Thymine-spin-matrix-force-restart/dftb_in1.hsd b/test/app/dftb+/hybrid/cluster/Thymine-spin-matrix-force-restart/dftb_in1.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   MaxSccIterations = 50
   SccTolerance = 1e-10
 

diff --git a/test/app/dftb+/hybrid/cluster/Thymine-spin-matrix-force-restart/dftb_in2.hsd b/test/app/dftb+/hybrid/cluster/Thymine-spin-matrix-force-restart/dftb_in2.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   MaxSccIterations = 1
   ReadInitialCharges = Yes
   SccTolerance = 1e-10

diff --git a/test/app/dftb+/hybrid/periodic/Acene-gamma-matrix-force-cam/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/Acene-gamma-matrix-force-cam/dftb_in.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   MaxSccIterations = 100
   SccTolerance = 1e-12
 

diff --git a/test/app/dftb+/hybrid/periodic/Acene-gamma-matrix-restart-ascii/dftb_in1.hsd b/test/app/dftb+/hybrid/periodic/Acene-gamma-matrix-restart-ascii/dftb_in1.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   MaxSccIterations = 50
   SccTolerance = 1e-10
 

diff --git a/test/app/dftb+/hybrid/periodic/Acene-gamma-matrix-restart-ascii/dftb_in2.hsd b/test/app/dftb+/hybrid/periodic/Acene-gamma-matrix-restart-ascii/dftb_in2.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   MaxSccIterations = 1
   ReadInitialCharges = Yes
   SccTolerance = 1e-10

diff --git a/test/app/dftb+/hybrid/periodic/Acene-gamma-matrix-restart/dftb_in1.hsd b/test/app/dftb+/hybrid/periodic/Acene-gamma-matrix-restart/dftb_in1.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   MaxSccIterations = 50
   SccTolerance = 1e-10
 

diff --git a/test/app/dftb+/hybrid/periodic/Acene-gamma-matrix-restart/dftb_in2.hsd b/test/app/dftb+/hybrid/periodic/Acene-gamma-matrix-restart/dftb_in2.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   MaxSccIterations = 1
   ReadInitialCharges = Yes
   SccTolerance = 1e-10

diff --git a/test/app/dftb+/hybrid/periodic/Acene-gamma-neigh-force-cam/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/Acene-gamma-neigh-force-cam/dftb_in.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   MaxSccIterations = 100
   SccTolerance = 1e-12
 

diff --git a/test/app/dftb+/hybrid/periodic/Acene-gamma-neigh-force-hyb/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/Acene-gamma-neigh-force-hyb/dftb_in.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   MaxSccIterations = 100
   SccTolerance = 1e-12
 

diff --git a/test/app/dftb+/hybrid/periodic/Acene-gamma-neigh-force-lc/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/Acene-gamma-neigh-force-lc/dftb_in.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   MaxSccIterations = 100
   SccTolerance = 1e-12
 

diff --git a/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-band/dftb_in1.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-band/dftb_in1.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   MaxSccIterations = 100
   SccTolerance = 1e-08
 

diff --git a/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-band/dftb_in2.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-band/dftb_in2.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   ConvergentSCCOnly = No
   ReadInitialCharges = Yes
   MaxSccIterations = 1

diff --git a/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-force-lc/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-force-lc/dftb_in.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   MaxSccIterations = 100
   SccTolerance = 1e-12
 

diff --git a/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-lc/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-lc/dftb_in.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   MaxSccIterations = 100
   SccTolerance = 1e-12
 

diff --git a/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-restart-I/dftb_in1.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-restart-I/dftb_in1.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   SccTolerance = 1e-10
   MaxSccIterations = 60
 

diff --git a/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-restart-I/dftb_in2.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-restart-I/dftb_in2.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   SccTolerance = 1e-10
   ReadInitialCharges = Yes
   MaxSccIterations = 3

diff --git a/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-restart-II/dftb_in1.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-restart-II/dftb_in1.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   SccTolerance = 1e-10
   MaxSccIterations = 60
 

diff --git a/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-restart-II/dftb_in2.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-restart-II/dftb_in2.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   SccTolerance = 1e-12
   ReadInitialCharges = Yes
   MaxSccIterations = 7

diff --git a/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-restart-ascii/dftb_in1.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-restart-ascii/dftb_in1.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   SccTolerance = 1e-10
   MaxSccIterations = 60
 

diff --git a/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-restart-ascii/dftb_in2.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-restart-ascii/dftb_in2.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   SccTolerance = 1e-10
   ReadInitialCharges = Yes
   MaxSccIterations = 1

diff --git a/test/app/dftb+/hybrid/periodic/Acene-kpts-neigh-band/dftb_in1.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-neigh-band/dftb_in1.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   MaxSccIterations = 100
   SccTolerance = 1e-08
 

diff --git a/test/app/dftb+/hybrid/periodic/Acene-kpts-neigh-band/dftb_in2.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-neigh-band/dftb_in2.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   ConvergentSCCOnly = No
   ReadInitialCharges = Yes
   MaxSccIterations = 1

diff --git a/test/app/dftb+/hybrid/periodic/Acene-kpts-neigh-force-lc/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-neigh-force-lc/dftb_in.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   MaxSccIterations = 100
   SccTolerance = 1e-12
 

diff --git a/test/app/dftb+/hybrid/periodic/Acene-kpts-neigh-restart-ascii/dftb_in1.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-neigh-restart-ascii/dftb_in1.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   SccTolerance = 1e-10
   MaxSccIterations = 50
 

diff --git a/test/app/dftb+/hybrid/periodic/Acene-kpts-neigh-restart-ascii/dftb_in2.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-neigh-restart-ascii/dftb_in2.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   SccTolerance = 1e-10
   ReadInitialCharges = Yes
   MaxSccIterations = 1

diff --git a/test/app/dftb+/hybrid/periodic/Acene-kpts-neigh-restart/dftb_in1.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-neigh-restart/dftb_in1.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   SccTolerance = 1e-10
   MaxSccIterations = 50
 

diff --git a/test/app/dftb+/hybrid/periodic/Acene-kpts-neigh-restart/dftb_in2.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-neigh-restart/dftb_in2.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   SccTolerance = 1e-10
   ReadInitialCharges = Yes
   MaxSccIterations = 1

diff --git a/test/app/dftb+/hybrid/periodic/Benzene-box-spin-matrix-ct-kpts/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/Benzene-box-spin-matrix-ct-kpts/dftb_in.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   SCCTolerance = 1e-08
 
   Charge = 2

diff --git a/test/app/dftb+/hybrid/periodic/Benzene-box-spin-neigh-ct-kpts/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/Benzene-box-spin-neigh-ct-kpts/dftb_in.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   SCCTolerance = 1e-10
 
   Charge = 2

diff --git a/test/app/dftb+/hybrid/periodic/Benzene-gamma-matrix-spin-force-grp1/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/Benzene-gamma-matrix-spin-force-grp1/dftb_in.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   SCCTolerance = 1e-12
 
   Charge = 8

diff --git a/test/app/dftb+/hybrid/periodic/Benzene-gamma-neigh-spin-force/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/Benzene-gamma-neigh-spin-force/dftb_in.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   SCCTolerance = 1e-12
 
   Charge = 8

diff --git a/test/app/dftb+/hybrid/periodic/CN-chain_transl-inv-matrix-ct/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/CN-chain_transl-inv-matrix-ct/dftb_in.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   MaxSccIterations = 100
   SccTolerance = 1e-09
 

diff --git a/test/app/dftb+/hybrid/periodic/CN-chain_transl-inv-neigh-ct/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/CN-chain_transl-inv-neigh-ct/dftb_in.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   MaxSccIterations = 100
   SccTolerance = 1e-09
 

diff --git a/test/app/dftb+/hybrid/periodic/GaAs-gamma-matrix/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/GaAs-gamma-matrix/dftb_in.hsd
@@ -4,7 +4,6 @@ Geometry = VaspFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   MaxSccIterations = 100
   SccTolerance = 1e-08
 

diff --git a/test/app/dftb+/hybrid/periodic/GaAs-gamma-neigh/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/GaAs-gamma-neigh/dftb_in.hsd
@@ -4,7 +4,6 @@ Geometry = VaspFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   MaxSccIterations = 100
   SccTolerance = 1e-08
 

diff --git a/test/app/dftb+/hybrid/periodic/GaAs-gamma-restart/dftb_in1.hsd b/test/app/dftb+/hybrid/periodic/GaAs-gamma-restart/dftb_in1.hsd
@@ -4,7 +4,6 @@ Geometry = VaspFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   MaxSccIterations = 50
   SccTolerance = 1e-08