Distinguish between PRECISE and PRECISION keywords

Author: godotalgorithm

src/MOZYME/scfcri.F90

@@ -45,7 +45,7 @@ subroutine scfcri (selcon)
       !
       i = Index (keywrd, " TS") + Index (keywrd, " FORCETS") + Index (keywrd, " IRC=")
       if (i /= 0) scfcrt = 2.0d-3
-      precis = (Index (keywrd, " PRECIS") /= 0)
+      precis = (Index (keywrd, " PRECISE") /= 0)
       i = Index (keywrd, " RELSCF")
       if (i /= 0) then
         scfcrt = reada (keywrd, i) * scfcrt

src/forces/dcart.F90

@@ -97,7 +97,7 @@ subroutine dcart(coord, dxyz)
         end if
         large = index(keywrd,'LARGE') /= 0
         debug = index(keywrd,'DERIV') + index(keywrd,'DCART') /= 0
-        force = index(keywrd,'PREC') + index(keywrd,'FORCE') /= 0
+        force = index(keywrd,'PRECISE') + index(keywrd,'FORCE') /= 0
       end if
       icuc = (l123 + 1)/2
       numtot = numat*l123

src/forces/deriv.F90

@@ -75,7 +75,7 @@ subroutine deriv(geo, gradnt)
         saddle = index(keywrd, " SADDLE") /= 0
         debug = index(keywrd,' DERIV') /= 0
         field = index(keywrd,' FIELD') /= 0
-        precis = index(keywrd,' PREC') /= 0
+        precis = index(keywrd,' PRECISE') /= 0
         DH_correction = (index(keywrd,' PM6-D') + index(keywrd,' PM6-H') /= 0 .or. &
           method_PM7 .or. method_pm6_org .or. method_pm8 )
         intn = index(keywrd,'  XYZ') == 0

src/forces/dernvo.F90

@@ -127,7 +127,7 @@ subroutine dernvo()
         icalcn = numcal
         debug = index(keywrd,'DERNVO') /= 0
         large = index(keywrd,'LARGE') /= 0
-        dcar = index(keywrd,'FORC') + index(keywrd,'PREC') /= 0
+        dcar = index(keywrd,'FORC') + index(keywrd,'PRECISE') /= 0
         nvax = 3*numat
       end if
       dxyzr(:nvax) = 0.D0

src/forces/fmat.F90

@@ -89,7 +89,7 @@ subroutine fmat(fmatrx, nreal, tscf, tder, deldip, heat, evecs, ts)
       if (index(keywrd,' CYCLES') /= 0 .and. index(keywrd, " IRC") == 0) &
         maxcyc = nint(reada(keywrd,index(keywrd,' CYCLES')))
       prnt = index(keywrd,'IRC=') == 0
-      precis = index(keywrd,' PREC') /= 0
+      precis = index(keywrd,' PRECISE') /= 0
       restrt = index(keywrd,'RESTART') /= 0
       if (index(keywrd,'NLLSQ') /= 0) restrt = .FALSE.
       debug = index(keywrd,'FMAT') /= 0

src/input/readmo.F90

@@ -1912,7 +1912,7 @@ subroutine geo_diff(sum, rms, prt)
 !
 !  Calculate the average and RMS differences of two geometries
 !
-    precise = (index(keywrd, " PREC") /= 0)
+    precise = (index(keywrd, " PRECISE") /= 0)
     residue_motion = 0.d0
     No_atoms_in_residue = 0
     ires_l = 10000

src/input/wrtkey.F90

@@ -1859,7 +1859,7 @@ subroutine wrtwor (allkey)
   if (myword(allkey, " OLDGEO"))     write (iw,'(" *  OLDGEO     - PREVIOUS GEOMETRY TO BE USED")')
   if (myword(allkey, " OLDFPC"))     write (iw,'(" *  OLDFPC     - OLD FUNDAMENTAL PHYSICAL CONSTANTS TO BE USED")')
   if (myword(allkey, " OLD_HESS"))   write (iw,'(" *  OLD_HESS   - USE THE OLD HESSIAN MATRIX")')
-  if (myword(allkey, " PREC"))       write (iw,'(" *  PRECISE    - TIGHTER CRITERIA TO BE USED")')
+  if (myword(allkey, " PRECISE"))    write (iw,'(" *  PRECISE    - TIGHTER CRITERIA TO BE USED")')
   if (myword(allkey, " NOANCI"))     write (iw,'(" *  NOANCI     - DO NOT USE ANALYTICAL C.I. DERIVATIVES")')
   if (myword(allkey, " DFP"))        write (iw,'(" *  DFP        - USE DAVIDON FLETCHER POWELL OPTIMIZER")')
   if (myword(allkey, " XYZ"))        write (iw,'(" *  XYZ        - CARTESIAN COORDINATE SYSTEM TO BE USED")')

src/optimization/ef.F90

@@ -1019,7 +1019,7 @@ subroutine efstr (xparam, funct, ihess, ntime, iloop, igthes, mxstep, ireclc, &
     end if
     tol2 = 1.d+0
     if (id /= 0) tol2 = id*2.d0 - 1.d0
-    if (Index (keywrd, " PREC") /= 0) tol2 = tol2*5.d-2
+    if (Index (keywrd, " PRECISE") /= 0) tol2 = tol2*5.d-2
     i = Index (keywrd, " GNORM=")
     if (i /= 0) then
       tol2 = reada (keywrd, i)

src/optimization/flepo.F90

@@ -183,7 +183,7 @@ subroutine flepo(xparam, nvar, funct1)
 !  ORDER OF PRECISION:   'GNORM' TAKES PRECEDENCE OVER 'FORCE', WHICH
 !                        TAKES PRECEDENCE OVER 'PRECISE'.
         tolerg = 1.0D0
-        if (index(keywrd,'PREC') /= 0) tolerg = 0.2D0
+        if (index(keywrd,'PRECISE') /= 0) tolerg = 0.2D0
         if (index(keywrd,'FORCE') /= 0) tolerg = 0.1D0
 !
 !      READ IN THE GRADIENT-NORM LIMIT, IF SPECIFIED
@@ -203,7 +203,7 @@ subroutine flepo(xparam, nvar, funct1)
         delhof = 0.0010D0*const
         tolerf = 0.002D0*const
         tolrg = tolerg
-        if (index(keywrd,'PREC') /= 0) then
+        if (index(keywrd,'PRECISE') /= 0) then
           tolerx = tolerx*0.01D0
           delhof = delhof*0.01D0
           tolerf = tolerf*0.01D0
@@ -741,7 +741,7 @@ subroutine flepo(xparam, nvar, funct1)
             ' DURING THESE ATTEMPTS THE ENERGY DROPPED',' BY LESS THAN',f4.1,&
             ' KCAL/MOLE',/,10x,&
             ' FURTHER CALCULATION IS NOT JUSTIFIED AT THIS TIME.')
-          if (index(keywrd,'PREC') == 0) write (iw, 390)
+          if (index(keywrd,'PRECISE') == 0) write (iw, 390)
   390     format(10x,' TO CONTINUE, START AGAIN WITH THE WORD "PRECISE"')
           last = 1
           call compfg (xparam, .TRUE., funct1, .TRUE., grad, .FALSE.)

src/optimization/lbfgs.F90

@@ -87,7 +87,7 @@ subroutine lbfgs (xparam, escf)
       if (Index (keywrd, " CYCLES") /= 0) then
         maxcyc = Nint (reada (keywrd, Index (keywrd, " CYCLES")))
       end if
-      if (index(keywrd, " LET") + index(keywrd, " PREC") /= 0) then
+      if (index(keywrd, " LET") + index(keywrd, " PRECISE") /= 0) then
         if (index(keywrd, " LET(") /= 0) then
           max_bad = Nint (reada (keywrd, Index (keywrd, " LET(")))
           write(iw,'(/10x,a,i4)') &
@@ -107,7 +107,7 @@ subroutine lbfgs (xparam, escf)
       else
         tolerg = 1.d0
         if (id /= 0) tolerg = id*2.d0 - 1.d0
-        if (Index (keywrd, " PREC") /= 0) then
+        if (Index (keywrd, " PRECISE") /= 0) then
           tolerg = tolerg*0.2d0
         end if
       end if