Check old parser sets scc for hybrids (dftbplus#1575)

* Check old parser sets scc for hybrids Trap for Hybrid = None {} case on removal of SCC for v14 Clean up some error messages Update missed tests from (dftbplus#1571) * Update src/dftbp/dftbplus/oldcompat.F90 Co-authored-by: Tammo van der Heide <[email protected]>
bhourahine · Dec 7, 2024 · d58f63f · d58f63f
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commit d58f63f
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diff --git a/src/dftbp/dftbplus/oldcompat.F90 b/src/dftbp/dftbplus/oldcompat.F90
@@ -13,7 +13,7 @@ module dftbp_dftbplus_oldcompat
   use dftbp_common_accuracy, only : dp
   use dftbp_extlibs_xmlf90, only : fnodeList, fnode, removeChild, string, char, getLength,&
       & getNodeName, destroyNode, getItem1, destroyNodeList
-  use dftbp_io_charmanip, only : i2c
+  use dftbp_io_charmanip, only : i2c, tolower
   use dftbp_io_hsdutils, only : getChildValue, setChildValue, getChild, setChild, detailedWarning,&
       & detailedError, getChildren
   use dftbp_io_hsdutils2, only : getDescendant, setUnprocessed, setNodeName
@@ -779,7 +779,7 @@ subroutine convert_12_13(root)
     !> Root tag of the HSD-tree
     type(fnode), pointer :: root
 
-    type(fnode), pointer :: ch1, ch2, ch3, par1
+    type(fnode), pointer :: ch1, ch2, par1
     integer :: maxIter
     logical :: isPerturb, isConvRequired
     real(dp) :: sccTol
@@ -840,7 +840,9 @@ subroutine convert_13_14(root)
     !> Root tag of the HSD-tree
     type(fnode), pointer :: root
 
-    type(fnode), pointer :: ch1, ch2, par, dummy
+    type(fnode), pointer :: ch1, ch2, ch3, par, dummy, hybridAlgorithm
+    type(string) :: buffer
+    logical :: isScc, isNoneAlgorithm
 
     call getDescendant(root, "Analysis/CalculateForces", ch1)
     if (associated(ch1)) then
@@ -857,10 +859,37 @@ subroutine convert_13_14(root)
 
     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.")
+      ! test if old input was actually SCC
+      isScc = .true.
       call getDescendant(root, "Hamiltonian/DFTB/SCC", ch2, parent=par)
-      dummy => removeChild(par, ch2)
+      if (.not. associated(ch2)) then
+        isScc = .false.
+      else
+        call getChildValue(ch2, "", isScc, child=ch3)
+        call setUnprocessed(ch3)
+      end if
+
+      call getChildValue(ch1, "", hybridAlgorithm, child=ch3)
+      call getNodeName(hybridAlgorithm, buffer)
+
+      ! as this is allowed as an input choice
+      isNoneAlgorithm = tolower(char(buffer)) == "none"
+
+      if (.not.isNoneAlgorithm) then
+        call detailedWarning(ch1, "'Hamiltonian/DFTB/SCC' keyword removed as hybrid calculations&
+            & are always SCC.")
+        dummy => removeChild(par, ch2)
+      end if
+
+      if (.not. isScc .and. .not.isNoneAlgorithm) then
+        call detailedError(ch1, "Old input versions (<14) require SCC=Yes explicitly for hybrid&
+            & functional calculations.")
+      end if
+
+      call setUnprocessed(ch3)
+      call setUnprocessed(ch2)
+      call setUnprocessed(ch1)
+
     end if
 
   end subroutine convert_13_14

diff --git a/src/dftbp/dftbplus/parser.F90 b/src/dftbp/dftbplus/parser.F90
@@ -7964,11 +7964,13 @@ subroutine parseHybridBlock(node, input, geo, skFiles)
 
     if (isHybridInp .and. .not. isHybridSk) then
       call error("Hybrid input block present, but SK-file '" // trim(fileName)&
-          & // "' appears to be (semi-)local.")
+          & // "'" // newline // "   appears to be (semi-)local.")
     elseif (isHybridSk .and. .not. isHybridInp) then
-      call error("Hybrid SK-file '" // trim(fileName) // "' present, but HSD input block missing.")
+      call error("Hybrid SK-file '" // trim(fileName) // "' provided," // newline //&
+          & "   but the hybrid block is missing from the HSD input file.")
     end if
 
+    hybridXcInputTag = hybridXcFunc%none
     if (isHybridInp) then
       ! Convert hybrid functional type of user input to enumerator
       select case(tolower(char(buffer)))
@@ -7985,7 +7987,8 @@ subroutine parseHybridBlock(node, input, geo, skFiles)
 
       ! Check if hybrid functional type is in line with SK-files
       if (.not. hybridXcInputTag == hybridXcSkTag) then
-        call detailedError(hybridChild, "Hybrid functional type conflict with SK-files.")
+        call detailedError(hybridChild, "Requested hybrid functional type conflict with provided&
+            & SK-file(s).")
       end if
 
       allocate(input)
@@ -8072,10 +8075,6 @@ subroutine parseHybridBlock(node, input, geo, skFiles)
         call getChildValue(cmValue, "WignerSeitzReduction", input%wignerSeitzReduction, default=0)
       end if
 
-    else
-
-      hybridXcInputTag = hybridXcFunc%none
-
     end if
 
   end subroutine parseHybridBlock

diff --git a/test/app/dftb+/hybrid/cluster/Thymine-spin-matrix-force-mpi-grp2/dftb_in.hsd b/test/app/dftb+/hybrid/cluster/Thymine-spin-matrix-force-mpi-grp2/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/periodic/Acene-kpts-matrix-band-np2/dftb_in1.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-band-np2/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-np2/dftb_in2.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-band-np2/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-band-np3/dftb_in1.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-band-np3/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-np3/dftb_in2.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-band-np3/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-band-np4/dftb_in1.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-band-np4/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-np4/dftb_in2.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-band-np4/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-np2/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-force-lc-np2/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-force-lc-np3/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-force-lc-np3/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-force-lc-np4/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-force-lc-np4/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-np2/dftb_in1.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-restart-np2/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-np2/dftb_in2.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-restart-np2/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-matrix-restart-np3/dftb_in1.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-restart-np3/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-np3/dftb_in2.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-restart-np3/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-matrix-restart-np4/dftb_in1.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-restart-np4/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-np4/dftb_in2.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-restart-np4/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-mpi/dftb_in1.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-neigh-band-mpi/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-mpi/dftb_in2.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-neigh-band-mpi/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-restart-mpi/dftb_in1.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-neigh-restart-mpi/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-mpi/dftb_in2.hsd b/test/app/dftb+/hybrid/periodic/Acene-kpts-neigh-restart-mpi/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-np2/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/Benzene-box-spin-matrix-ct-kpts-np2/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-matrix-ct-kpts-np3/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/Benzene-box-spin-matrix-ct-kpts-np3/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-matrix-ct-kpts-np4/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/Benzene-box-spin-matrix-ct-kpts-np4/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-mpi/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/Benzene-box-spin-neigh-ct-kpts-mpi/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-grp2/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/Benzene-gamma-matrix-spin-force-grp2/dftb_in.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   SCCTolerance = 1e-12
   MaxSCCIterations = 50
 

diff --git a/test/app/dftb+/hybrid/periodic/GaAs-kpts-matrix-ct-np2/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/GaAs-kpts-matrix-ct-np2/dftb_in.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   MaxSccIterations = 100
   SccTolerance = 1e-08
 

diff --git a/test/app/dftb+/hybrid/periodic/GaAs-kpts-matrix-ct-np3/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/GaAs-kpts-matrix-ct-np3/dftb_in.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   MaxSccIterations = 100
   SccTolerance = 1e-08
 

diff --git a/test/app/dftb+/hybrid/periodic/GaAs-kpts-matrix-ct-np4/dftb_in.hsd b/test/app/dftb+/hybrid/periodic/GaAs-kpts-matrix-ct-np4/dftb_in.hsd
@@ -4,7 +4,6 @@ Geometry = GenFormat {
 
 Hamiltonian = DFTB {
 
-  SCC = Yes
   MaxSccIterations = 100
   SccTolerance = 1e-08
 

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