[pull] master from crest-lab:master

src/axis_module.f90

@@ -73,8 +73,12 @@ module axis_module
     module procedure CMAxyz
     module procedure CMAv
   end interface cma
+  public :: CMAtrf
 
-contains
+!========================================================================================!
+!========================================================================================!
+contains  !> MODULE PROCEDURES START HERE
+!========================================================================================!
 !========================================================================================!
 !> subroutine axis_0
 !> This is the original axis routine for calculating the

src/confparse.f90

@@ -710,6 +710,12 @@ subroutine parseflags(env,arg,nra)
         if(argument.eq.'-ohess') env%crest_ohess=.true.
         exit
 
+      case ('-hess','-numhess') !> Numerical hessian
+        env%preopt = .false.
+        env%crestver = crest_numhessian
+        env%legacy = .false.
+        exit
+
       case ('-trialopt')  !> test optimization with topocheck
         env%preopt = .false.
         env%crestver = crest_trialopt
@@ -2425,9 +2431,17 @@ subroutine inputcoords(env,arg)
 !>-- after this point there should always be an coord file present
   if (.not.allocated(env%inputcoords)) env%inputcoords = 'coord'
   call mol%open('coord')
-!>-- shift to CMA and align according to rot.const.
-  if (env%crestver /= crest_solv .and. env%crestver /= crest_sp &
-  & .and. env%crestver /= crest_optimize) call axis(mol%nat,mol%at,mol%xyz)
+!>-- shift to CMA and/or align according to rot.const. We have to be careful about this.
+  if (any((/ crest_sp, crest_optimize, crest_numhessian, crest_trialopt /) == env%crestver))then
+    !> some runtypes should only do a CMA translation, but no rotation
+    call CMAtrf(mol%nat,mol%nat,mol%at,mol%xyz)
+  else if (env%crestver == crest_solv)then
+    !> runtypes like qcg must not modify input coordinates!
+    continue
+  else
+    !> all other can align with rot. axis
+    call axis(mol%nat,mol%at,mol%xyz)
+  endif
 !>-- overwrite coord
   call mol%write('coord')
 

src/legacy_algos/protonate.f90

@@ -75,6 +75,11 @@ end subroutine xtblmo
   call protclean
   call prothead
 
+!>--- check method
+  if(trim(env%gfnver) .eq. '--gff')then
+     error stop 'protonate unavailable with GFN-FF -> need LMOs'
+  endif
+
   if (.not.allocated(env%ptb%atmap)) allocate (env%ptb%atmap(env%nat))
   if (.not.env%ptb%strictPDT.and..not.env%ptb%fixPDT) then
 !--- sort the input file (H atoms to the bottom)

src/legacy_algos/tautomerize.f90

@@ -62,6 +62,11 @@ subroutine tautomerize(env,tim)
   call tautclean
   call tauthead
 
+!>--- check method
+  if(trim(env%gfnver) .eq. '--gff')then
+     error stop 'tautomerize unavailable with GFN-FF -> need LMOs'
+  endif
+
   if (.not.allocated(env%ptb%atmap)) allocate (env%ptb%atmap(env%nat))
   if (.not.env%ptb%strictPDT.and..not.env%ptb%fixPDT) then
 !--- sort the input file (H atoms to the bottom)