Merge branch 'main' into documentElsiFinderMacro

src/dftbp/common/assert.F90

@@ -23,17 +23,23 @@ module dftbp_common_assert
 
 
   !> Prints assertion error and abort program execution.
-  subroutine assertError(fileName, lineNr)
+  subroutine assertError(fileName, lineNr, message)
 
     !> Name of the file in which the error occurred.
     character(*), intent(in) :: fileName
 
     !> Nr. of the line at which the error occurred.
     integer, intent(in) :: lineNr
 
+    !> Additional message for error
+    character(*), intent(in), optional :: message
+
     write(stdout, '(A)') "!!! UNFULLFILLED ASSERTION"
     write(stdout, '(A,A)') "!!! FILE:      ", fileName
     write(stdout, '(A,I0)') "!!! LINE NR.:  ", lineNr
+    if (present(message)) then
+      write(stdout, '(A,A,A)') '!!! MESSAGE:  "', trim(message), '"'
+    end if
     call abortProgram()
 
   end subroutine assertError

src/dftbp/dftb/hybridxc.F90

@@ -1068,22 +1068,25 @@ subroutine updateCoords_kpts(this, env, symNeighbourList, nNeighbourCamSym, skOv
 
   contains
 
-    !> Returns the number of non-zero elements in a descending array of reals.
+    !> Returns the number of non-zero elements in a descending array of non-negative reals.
     function getNumberOfNonZeroElements(array) result(nNonZeroEntries)
 
       !> Descending, one-dimensional, real-valued array to search
       real(dp), intent(in) :: array(:)
 
       !> Number of non-zero entries
-      real(dp) :: nNonZeroEntries
+      integer :: nNonZeroEntries
 
       !! iterates over all array elements
       integer :: ii
 
       nNonZeroEntries = 0
 
       do ii = 1, size(array)
-        if (array(ii) < 1e-16_dp) return
+        if (array(ii) < epsilon(1.0_dp)) then
+          @:ASSERT(all(array(ii:) >= 0.0_dp))
+          return
+        end if
         nNonZeroEntries = ii
       end do
 

src/dftbp/dftbplus/initprogram.F90

@@ -2092,7 +2092,8 @@ subroutine initProgramVariables(this, input, env)
 
     ! requires stress to already be possible and it being a periodic calculation
     ! with forces
-    this%tStress = (this%tPeriodic .and. this%tForces .and. .not.this%tNegf .and. this%tStress)
+    this%tStress = (this%tPeriodic .and. this%tForces .and. .not.this%tNegf .and. this%tStress&
+        & .and. .not. this%isHybridXc)
 
     this%nMovedAtom = input%ctrl%nrMoved
     this%nMovedCoord = 3 * this%nMovedAtom

src/dftbp/dftbplus/main.F90

@@ -1161,7 +1161,7 @@ subroutine processGeometry(this, env, iGeoStep, iLatGeoStep, tWriteRestart, tSto
       call buildS(env, this%ints%overlap, this%skOverCont, this%coord, this%nNeighbourSk,&
           & this%neighbourList%iNeighbour, this%species, this%iSparseStart, this%orb)
     case(hamiltonianTypes%xtb)
-      @:ASSERT(allocated(this%tblite))
+      @:ASSERT(allocated(this%tblite), "Compiled without TBLITE included")
       call this%tblite%buildSH0(env, this%species, this%coord, this%nNeighbourSk, &
           & this%neighbourList%iNeighbour, this%img2CentCell, this%iSparseStart, &
           & this%orb, this%H0, this%ints%overlap, this%ints%dipoleBra, this%ints%dipoleKet, &

src/dftbp/dftbplus/parser.F90

@@ -775,6 +775,9 @@ subroutine readDriver(node, parent, geom, ctrl)
         ctrl%BarostatStrength = 0.0_dp
         call getChild(node, "Barostat", child, requested=.false.)
         if (associated(child)) then
+          if (allocated(ctrl%hybridXcInp)) then
+            call detailedError(node, "Barostating not currently implemented for hybrid functionals")
+          end if
           if (ctrl%nrMoved /= geom%nAtom) then
             call error("Dynamics for a subset of atoms is not currently&
                 & possible when using a barostat")
@@ -953,6 +956,10 @@ subroutine commonGeoOptions(node, ctrl, geom, atomsRange, isMaxStepNeeded)
 
     call getChildValue(node, "LatticeOpt", ctrl%tLatOpt, .false.)
     if (ctrl%tLatOpt) then
+      if (allocated(ctrl%hybridXcInp)) then
+        call detailedError(node, "Lattice optimisation not currently implemented for hybrid&
+            & functionals")
+      end if
       call getChildValue(node, "Pressure", ctrl%pressure, 0.0_dp, modifier=modifier, child=child)
       call convertUnitHsd(char(modifier), pressureUnits, child, ctrl%pressure)
       call getChildValue(node, "FixAngles", ctrl%tLatOptFixAng, .false.)

src/dftbp/include/common.fypp

@@ -42,12 +42,17 @@
 #!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
 #! Check a condition if WITH_ASSERT is True and call assertError if condition is False.
-#:def ASSERT(cond)
+#! If an optional text string is included, print this in addition as an error
+#:def ASSERT(cond, msg=None)
   #:if WITH_ASSERT
   if (.not. (${cond}$)) then
     block
       use dftbp_common_assert, only : assertError
+      #:if msg
+        call assertError("${_FILE_}$", ${_LINE_}$, ${msg}$)
+      #:else
       call assertError("${_FILE_}$", ${_LINE_}$)
+      #:endif
     end block
   end if
   #:endif

test/app/dftb+/hybrid/periodic/Acene-gamma-matrix-force-cam/_autotest.tag

@@ -16,10 +16,6 @@ forces              :real:2:3,6
   0.841660967120195E-002  0.697051031432246E-001  0.513195666348540E-001
  -0.620943202995113E-002  0.634863771762222E-001  0.275900765775735E-001
   0.497820956029776E-001 -0.891614303165121E-001 -0.445325050423699E-001
-stress              :real:2:3,3
- -0.281999257658939E-005 -0.158116756538915E-005  0.102667636911802E-005
- -0.156358396136917E-005 -0.252276970467409E-004 -0.522593971446003E-005
-  0.114245562571053E-005 -0.471287324240145E-005 -0.129752725811918E-003
 mermin_energy       :real:0:
  -0.948497872629297E+001
 end_coords          :real:2:3,6

test/app/dftb+/hybrid/periodic/Acene-gamma-matrix-restart-ascii/_autotest.tag

@@ -58,10 +58,6 @@ forces              :real:2:3,24
   0.493238878787503E-015 -0.959662094714747E-002  0.923325535891134E-003
  -0.269250933995395E-015  0.720775339666282E-002  0.518856670313658E-005
  -0.450523667348162E-015 -0.719861523598164E-002 -0.936432014589893E-003
-stress              :real:2:3,3
-  0.755590898324902E-015 -0.189935845010847E-028  0.000000000000000E+000
- -0.505614948936562E-024 -0.117762105292865E-008 -0.145094833627475E-009
- -0.103626319007240E-022 -0.144659133375066E-009  0.559114273422329E-008
 mermin_energy       :real:0:
  -0.369576859354938E+002
 end_coords          :real:2:3,24

test/app/dftb+/hybrid/periodic/Acene-gamma-matrix-restart/_autotest.tag

@@ -58,10 +58,6 @@ forces              :real:2:3,24
   0.493238878787503E-015 -0.959662094714747E-002  0.923325535891134E-003
  -0.269250933995395E-015  0.720775339666282E-002  0.518856670313658E-005
  -0.450523667348162E-015 -0.719861523598164E-002 -0.936432014589893E-003
-stress              :real:2:3,3
-  0.755590898324902E-015 -0.189935845010847E-028  0.000000000000000E+000
- -0.505614948936562E-024 -0.117762105292865E-008 -0.145094833627475E-009
- -0.103626319007240E-022 -0.144659133375066E-009  0.559114273422329E-008
 mermin_energy       :real:0:
  -0.369576859354938E+002
 end_coords          :real:2:3,24

test/app/dftb+/hybrid/periodic/Acene-gamma-neigh-force-cam/_autotest.tag

@@ -16,10 +16,6 @@ forces              :real:2:3,6
   0.841660967120195E-002  0.697051031432246E-001  0.513195666348540E-001
  -0.620943202995113E-002  0.634863771762222E-001  0.275900765775735E-001
   0.497820956029776E-001 -0.891614303165121E-001 -0.445325050423699E-001
-stress              :real:2:3,3
- -0.281999257658939E-005 -0.158116756538915E-005  0.102667636911802E-005
- -0.156358396136917E-005 -0.252276970467409E-004 -0.522593971446003E-005
-  0.114245562571053E-005 -0.471287324240145E-005 -0.129752725811918E-003
 mermin_energy       :real:0:
  -0.948497872629297E+001
 end_coords          :real:2:3,6

test/app/dftb+/hybrid/periodic/Acene-gamma-neigh-force-hyb/_autotest.tag

@@ -16,10 +16,6 @@ forces              :real:2:3,6
   0.490814414093120E-001  0.689735135036105E-001  0.959798797873647E-001
  -0.924262124944980E-002  0.232218750518948E+000  0.857296606840727E-001
   0.938494492111061E-001 -0.177009363276372E+000 -0.877839911175921E-001
-stress              :real:2:3,3
- -0.674095774857295E-005 -0.360531043796975E-005  0.343569648098372E-005
- -0.359597537879627E-005 -0.828906667405799E-004 -0.821376769563750E-005
-  0.350845297205745E-005 -0.791977911498074E-005 -0.227688487849422E-003
 mermin_energy       :real:0:
  -0.128558094165303E+002
 end_coords          :real:2:3,6

test/app/dftb+/hybrid/periodic/Acene-gamma-neigh-force-lc/_autotest.tag

@@ -16,10 +16,6 @@ forces              :real:2:3,6
  -0.154838545150892E-002  0.833123500998445E-001  0.102729355302494E-001
   0.408344670576044E-002  0.394272079707581E+000  0.126300821241770E+000
  -0.329638582134210E-001  0.147473193591006E+000 -0.549694766448895E-002
-stress              :real:2:3,3
-  0.122230902158787E-005 -0.687135951653311E-005  0.409370727878236E-005
- -0.685421381117794E-005  0.169600681378801E-004  0.123588330362186E-004
-  0.423611578595749E-005  0.130163090530549E-004 -0.516524942088586E-004
 mermin_energy       :real:0:
  -0.926212417308193E+001
 end_coords          :real:2:3,6

test/app/dftb+/hybrid/periodic/Acene-kpts-matrix-force-lc/_autotest.tag

@@ -16,10 +16,6 @@ forces              :real:2:3,6
  -0.307830339046029E-002  0.723949733495977E-001  0.270782304449810E-001
  -0.269126109792879E-002  0.793805739166834E-001  0.504923173775043E-001
  -0.240518378954985E-001  0.105740086928808E+000 -0.130951813750250E-001
-stress              :real:2:3,3
-  0.738061845006802E-006 -0.481962470220905E-005  0.190589688228491E-005
- -0.479019782201099E-005  0.202081325354995E-006  0.229470360298319E-005
-  0.201193025664104E-005  0.224556383825435E-005  0.203526301219277E-004
 mermin_energy       :real:0:
  -0.909710016832326E+001
 end_coords          :real:2:3,6

test/app/dftb+/hybrid/periodic/Acene-kpts-neigh-force-lc/_autotest.tag

@@ -16,10 +16,6 @@ forces              :real:2:3,6
  -0.307830339046029E-002  0.723949733495977E-001  0.270782304449810E-001
  -0.269126109792879E-002  0.793805739166834E-001  0.504923173775043E-001
  -0.240518378954985E-001  0.105740086928808E+000 -0.130951813750250E-001
-stress              :real:2:3,3
-  0.738061845006802E-006 -0.481962470220905E-005  0.190589688228491E-005
- -0.479019782201099E-005  0.202081325354995E-006  0.229470360298319E-005
-  0.201193025664104E-005  0.224556383825435E-005  0.203526301219277E-004
 mermin_energy       :real:0:
  -0.909710016832326E+001
 end_coords          :real:2:3,6

test/app/dftb+/hybrid/periodic/Benzene-gamma-matrix-spin-force-grp1/_autotest.tag

@@ -114,10 +114,6 @@ forces              :real:2:3,48
   0.173915854201560E-002  0.578944820816400E-002  0.419946079869956E-003
   0.458366266793410E-002  0.412820938522018E-003 -0.446265655259587E-002
  -0.253065808366456E-002  0.289574034634869E-002  0.350199532970742E-002
-stress              :real:2:3,3
-  0.263269711953852E-003  0.193483529876307E-014 -0.183212067691962E-014
-  0.162827533779606E-014  0.408303206956582E-003 -0.880483910343211E-015
-  0.397758224151406E-015  0.714146595131474E-016  0.266694692658430E-003
 mermin_energy       :real:0:
  -0.589841478128182E+002
 end_coords          :real:2:3,48

test/app/dftb+/hybrid/periodic/Benzene-gamma-neigh-spin-force/_autotest.tag

@@ -114,10 +114,6 @@ forces              :real:2:3,48
   0.173915854220047E-002  0.578944820859538E-002  0.419946079940238E-003
   0.458366266809072E-002  0.412820938622417E-003 -0.446265655278975E-002
  -0.253065808383862E-002  0.289574034663917E-002  0.350199533001377E-002
-stress              :real:2:3,3
-  0.263269711953544E-003  0.160733664759151E-014 -0.209355959048147E-014
-  0.149725566887498E-014  0.408303206956204E-003 -0.921743650861119E-015
-  0.471214975994564E-015 -0.213959479251713E-015  0.266694692660646E-003
 mermin_energy       :real:0:
  -0.589841478128179E+002
 end_coords          :real:2:3,48