root / src / Check_step.f90 @ 3
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! This subroutine checks that the required step fulfills some conditions: |
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! v1.0 |
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! Only valence angles are checked to remain in to 0:Pi range. |
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SUBROUTINE Check_step(IGeom,Coord,Nat,NCoord,GeomOld,Step) |
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Use Path_module, only : pi,ncart |
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IMPLICIT NONE |
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INTEGER, PARAMETER :: KINT=KIND(1) |
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INTEGER, PARAMETER :: KREAL=KIND(1.D0) |
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INTEGER(KINT), INTENT(IN) :: Nat,NCoord,IGeom |
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CHARACTER(32), INTENT(IN) :: Coord |
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REAL(KREAL), INTENT(INOUT) :: Step(NCoord) |
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REAL(KREAL), INTENT(IN) :: GeomOld(NCoord) |
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! As this subroutine is here for debugging, debug=T ! |
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LOGICAL, PARAMETER :: debug=.TRUE. |
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LOGICAL :: Fini |
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! Variables |
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INTEGER(KINT) :: IBeg, Idx,Iat |
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REAL(KREAL) :: Fact |
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! Parameters |
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REAL(KREAL),PARAMETER :: eps=1e-8 |
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INTERFACE |
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function valid(string) result (isValid) |
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CHARACTER(*), intent(in) :: string |
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logical :: isValid |
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END function VALID |
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END INTERFACE |
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if (.NOT.Valid("CheckStep")) RETURN
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if (nat.LE.2) THEN |
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if (debug) WRITE(*,*) "Check-Step useless for 2 or less atoms !" |
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return |
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END IF |
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if (debug) WRITE(*,*) "=========================== Entering Check_Step ====================" |
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Fact=1.d0 |
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SELECT CASE(COORD) |
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CASE ('ZMAT')
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Idx=3 |
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IF (STEP(Idx).GT.Eps) THEN |
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If (GeomOld(Idx)+Step(Idx).GE.Pi) THEN |
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Fact=min(Fact,0.999d0*(Pi-GeomOld(Idx))/Step(Idx)) |
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WRITE(*,*) "WARNING: Step reduced to prevent valence angle >=180. Idx=",Idx |
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END IF |
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If (GeomOld(Idx)+Step(Idx).LE.0) THEN |
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Fact=min(Fact,abs(0.999d0*GeomOld(Idx)/Step(Idx))) |
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WRITE(*,*) "WARNING: Step reduced to prevent valence angle <=0. Idx=",Idx |
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END IF |
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END IF |
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If (Nat.GT.3) THEN |
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Idx=5 |
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IF (STEP(Idx).GE.Eps) THEN |
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If (GeomOld(Idx)+Step(Idx).GE.Pi) THEN |
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Fact=min(Fact,0.999d0*(Pi-GeomOld(Idx))/Step(Idx)) |
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WRITE(*,*) "WARNING: Step reduced to prevent valence angle >=180. Idx=",Idx |
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END IF |
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If (GeomOld(Idx)+Step(Idx).LE.0) THEN |
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Fact=min(Fact,abs(0.999d0*GeomOld(Idx)/Step(Idx))) |
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WRITE(*,*) "WARNING: Step reduced to prevent valence angle <=0. Idx=",Idx |
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END IF |
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END IF |
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DO Iat=5,Nat |
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Idx=Idx+3 |
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IF (STEP(Idx).GE.Eps) THEN |
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If (GeomOld(Idx)+Step(Idx).GE.Pi) THEN |
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Fact=min(Fact,0.999d0*(Pi-GeomOld(Idx))/Step(Idx)) |
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WRITE(*,*) "WARNING: Step reduced to prevent valence angle >=180. Idx=",Idx |
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END IF |
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If (GeomOld(Idx)+Step(Idx).LE.0) THEN |
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Fact=min(Fact,abs(0.999d0*GeomOld(Idx)/Step(Idx))) |
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WRITE(*,*) "WARNING: Step reduced to prevent valence angle <=0. Idx=",Idx |
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END IF |
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END IF |
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END DO |
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END IF |
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CASE ('MIXED')
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SELECT CASE (NCart) |
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CASE (1:2) |
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Idx=3 |
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IF (STEP(Idx).GE.Eps) THEN |
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If (GeomOld(Idx)+Step(Idx).GE.Pi) THEN |
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Fact=min(Fact,0.999d0*(Pi-GeomOld(Idx))/Step(Idx)) |
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WRITE(*,*) "WARNING: Step reduced to prevent valence angle >=180. Idx=",Idx |
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END IF |
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If (GeomOld(Idx)+Step(Idx).LE.0) THEN |
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Fact=min(Fact,abs(0.999d0*GeomOld(Idx)/Step(Idx))) |
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WRITE(*,*) "WARNING: Step reduced to prevent valence angle <=0. Idx=",Idx |
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END IF |
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END IF |
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IF (Nat.GT.3) THEN |
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Idx=5 |
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IF (STEP(Idx).GE.Eps) THEN |
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If (GeomOld(Idx)+Step(Idx).GE.Pi) THEN |
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Fact=min(Fact,0.999d0*(Pi-GeomOld(Idx))/Step(Idx)) |
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WRITE(*,*) "WARNING: Step reduced to prevent valence angle >=180. Idx=",Idx |
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END IF |
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If (GeomOld(Idx)+Step(Idx).LE.0) THEN |
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Fact=min(Fact,abs(0.999d0*GeomOld(Idx)/Step(Idx))) |
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WRITE(*,*) "WARNING: Step reduced to prevent valence angle <=0. Idx=",Idx |
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END IF |
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END IF |
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END IF |
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IBeg=5 |
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CASE (3:) |
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IBeg=NCart+1 |
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Idx=3*Ncart+2 |
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END SELECT |
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DO Iat=5,Nat |
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IF (STEP(Idx).GE.Eps) THEN |
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If (GeomOld(Idx)+Step(Idx).GE.Pi) THEN |
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Fact=min(Fact,0.999d0*(Pi-GeomOld(Idx))/Step(Idx)) |
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WRITE(*,*) "WARNING: Step reduced to prevent valence angle >=180. Idx=",Idx |
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END IF |
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If (GeomOld(Idx)+Step(Idx).LE.0) THEN |
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Fact=min(Fact,abs(0.999d0*GeomOld(Idx)/Step(Idx))) |
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WRITE(*,*) "WARNING: Step reduced to prevent valence angle <=0. Idx=",Idx |
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END IF |
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END IF |
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Idx=Idx+3 |
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END DO |
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CASE ('CART','HYBRID','BAKER')
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if (debug) WRITE(*,*) "DBG Check_step: Check useless for COORD=",TRIM(COORD) |
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CASE DEFAULT |
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WRITE(*,*) "COORD=",TRIM(COORD)," Not recognized in Check_step" |
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STOP |
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END SELECT |
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If (debug) WRITE(*,*) "Check_Step: Fact=",Fact |
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Step=Step*Fact |
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if (debug) WRITE(*,*) "=========================== Exiting Check_Step ====================" |
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END SUBROUTINE Check_step |