Merge pull request dftbplus#1434 from bhourahine/hybridStressStop

Trap for missing stress with hybrids
pecchia · Apr 11, 2024 · c16ab71 · c16ab71
2 parents cec361b + 93f6ce4
commit c16ab71
Show file tree

Hide file tree

Showing 12 changed files with 9 additions and 41 deletions.
diff --git a/src/dftbp/dftbplus/initprogram.F90 b/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

diff --git a/src/dftbp/dftbplus/parser.F90 b/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.)

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

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

diff --git a/test/app/dftb+/hybrid/periodic/Acene-gamma-matrix-restart/_autotest.tag b/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

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

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

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

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

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

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

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