root / src / Check_step.f90 @ 2
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| 1 | 1 | equemene | ! This subroutine checks that the required step fulfills some conditions: |
|---|---|---|---|
| 2 | 1 | equemene | ! v1.0 |
| 3 | 1 | equemene | ! Only valence angles are checked to remain in to 0:Pi range. |
| 4 | 1 | equemene | |
| 5 | 1 | equemene | SUBROUTINE Check_step(IGeom,Coord,Nat,NCoord,GeomOld,Step) |
| 6 | 1 | equemene | |
| 7 | 1 | equemene | Use Path_module, only : pi,ncart |
| 8 | 1 | equemene | |
| 9 | 1 | equemene | IMPLICIT NONE |
| 10 | 1 | equemene | |
| 11 | 1 | equemene | |
| 12 | 1 | equemene | INTEGER, PARAMETER :: KINT=KIND(1) |
| 13 | 1 | equemene | INTEGER, PARAMETER :: KREAL=KIND(1.D0) |
| 14 | 1 | equemene | |
| 15 | 1 | equemene | INTEGER(KINT), INTENT(IN) :: Nat,NCoord,IGeom |
| 16 | 1 | equemene | CHARACTER(32), INTENT(IN) :: Coord |
| 17 | 1 | equemene | REAL(KREAL), INTENT(INOUT) :: Step(NCoord) |
| 18 | 1 | equemene | REAL(KREAL), INTENT(IN) :: GeomOld(NCoord) |
| 19 | 1 | equemene | |
| 20 | 1 | equemene | ! As this subroutine is here for debugging, debug=T ! |
| 21 | 1 | equemene | LOGICAL, PARAMETER :: debug=.TRUE. |
| 22 | 1 | equemene | LOGICAL :: Fini |
| 23 | 1 | equemene | |
| 24 | 1 | equemene | ! Variables |
| 25 | 1 | equemene | INTEGER(KINT) :: IBeg, Idx,Iat |
| 26 | 1 | equemene | REAL(KREAL) :: Fact |
| 27 | 1 | equemene | |
| 28 | 1 | equemene | ! Parameters |
| 29 | 1 | equemene | REAL(KREAL),PARAMETER :: eps=1e-8 |
| 30 | 1 | equemene | |
| 31 | 1 | equemene | INTERFACE |
| 32 | 1 | equemene | function valid(string) result (isValid) |
| 33 | 1 | equemene | CHARACTER(*), intent(in) :: string |
| 34 | 1 | equemene | logical :: isValid |
| 35 | 1 | equemene | END function VALID |
| 36 | 1 | equemene | END INTERFACE |
| 37 | 1 | equemene | |
| 38 | 1 | equemene | if (.NOT.Valid("CheckStep")) RETURN
|
| 39 | 1 | equemene | |
| 40 | 1 | equemene | if (nat.LE.2) THEN |
| 41 | 1 | equemene | if (debug) WRITE(*,*) "Check-Step useless for 2 or less atoms !" |
| 42 | 1 | equemene | return |
| 43 | 1 | equemene | END IF |
| 44 | 1 | equemene | |
| 45 | 1 | equemene | if (debug) WRITE(*,*) "=========================== Entering Check_Step ====================" |
| 46 | 1 | equemene | |
| 47 | 1 | equemene | Fact=1.d0 |
| 48 | 1 | equemene | |
| 49 | 1 | equemene | SELECT CASE(COORD) |
| 50 | 1 | equemene | CASE ('ZMAT')
|
| 51 | 1 | equemene | Idx=3 |
| 52 | 1 | equemene | IF (STEP(Idx).GT.Eps) THEN |
| 53 | 1 | equemene | If (GeomOld(Idx)+Step(Idx).GE.Pi) THEN |
| 54 | 1 | equemene | Fact=min(Fact,0.999d0*(Pi-GeomOld(Idx))/Step(Idx)) |
| 55 | 1 | equemene | WRITE(*,*) "WARNING: Step reduced to prevent valence angle >=180. Idx=",Idx |
| 56 | 1 | equemene | END IF |
| 57 | 1 | equemene | If (GeomOld(Idx)+Step(Idx).LE.0) THEN |
| 58 | 1 | equemene | Fact=min(Fact,abs(0.999d0*GeomOld(Idx)/Step(Idx))) |
| 59 | 1 | equemene | WRITE(*,*) "WARNING: Step reduced to prevent valence angle <=0. Idx=",Idx |
| 60 | 1 | equemene | END IF |
| 61 | 1 | equemene | END IF |
| 62 | 1 | equemene | If (Nat.GT.3) THEN |
| 63 | 1 | equemene | Idx=5 |
| 64 | 1 | equemene | IF (STEP(Idx).GE.Eps) THEN |
| 65 | 1 | equemene | If (GeomOld(Idx)+Step(Idx).GE.Pi) THEN |
| 66 | 1 | equemene | Fact=min(Fact,0.999d0*(Pi-GeomOld(Idx))/Step(Idx)) |
| 67 | 1 | equemene | WRITE(*,*) "WARNING: Step reduced to prevent valence angle >=180. Idx=",Idx |
| 68 | 1 | equemene | END IF |
| 69 | 1 | equemene | If (GeomOld(Idx)+Step(Idx).LE.0) THEN |
| 70 | 1 | equemene | Fact=min(Fact,abs(0.999d0*GeomOld(Idx)/Step(Idx))) |
| 71 | 1 | equemene | WRITE(*,*) "WARNING: Step reduced to prevent valence angle <=0. Idx=",Idx |
| 72 | 1 | equemene | END IF |
| 73 | 1 | equemene | END IF |
| 74 | 1 | equemene | DO Iat=5,Nat |
| 75 | 1 | equemene | Idx=Idx+3 |
| 76 | 1 | equemene | IF (STEP(Idx).GE.Eps) THEN |
| 77 | 1 | equemene | If (GeomOld(Idx)+Step(Idx).GE.Pi) THEN |
| 78 | 1 | equemene | Fact=min(Fact,0.999d0*(Pi-GeomOld(Idx))/Step(Idx)) |
| 79 | 1 | equemene | WRITE(*,*) "WARNING: Step reduced to prevent valence angle >=180. Idx=",Idx |
| 80 | 1 | equemene | END IF |
| 81 | 1 | equemene | If (GeomOld(Idx)+Step(Idx).LE.0) THEN |
| 82 | 1 | equemene | Fact=min(Fact,abs(0.999d0*GeomOld(Idx)/Step(Idx))) |
| 83 | 1 | equemene | WRITE(*,*) "WARNING: Step reduced to prevent valence angle <=0. Idx=",Idx |
| 84 | 1 | equemene | END IF |
| 85 | 1 | equemene | END IF |
| 86 | 1 | equemene | END DO |
| 87 | 1 | equemene | END IF |
| 88 | 1 | equemene | |
| 89 | 1 | equemene | CASE ('MIXED')
|
| 90 | 1 | equemene | SELECT CASE (NCart) |
| 91 | 1 | equemene | CASE (1:2) |
| 92 | 1 | equemene | Idx=3 |
| 93 | 1 | equemene | IF (STEP(Idx).GE.Eps) THEN |
| 94 | 1 | equemene | If (GeomOld(Idx)+Step(Idx).GE.Pi) THEN |
| 95 | 1 | equemene | Fact=min(Fact,0.999d0*(Pi-GeomOld(Idx))/Step(Idx)) |
| 96 | 1 | equemene | WRITE(*,*) "WARNING: Step reduced to prevent valence angle >=180. Idx=",Idx |
| 97 | 1 | equemene | END IF |
| 98 | 1 | equemene | If (GeomOld(Idx)+Step(Idx).LE.0) THEN |
| 99 | 1 | equemene | Fact=min(Fact,abs(0.999d0*GeomOld(Idx)/Step(Idx))) |
| 100 | 1 | equemene | WRITE(*,*) "WARNING: Step reduced to prevent valence angle <=0. Idx=",Idx |
| 101 | 1 | equemene | END IF |
| 102 | 1 | equemene | END IF |
| 103 | 1 | equemene | IF (Nat.GT.3) THEN |
| 104 | 1 | equemene | Idx=5 |
| 105 | 1 | equemene | IF (STEP(Idx).GE.Eps) THEN |
| 106 | 1 | equemene | If (GeomOld(Idx)+Step(Idx).GE.Pi) THEN |
| 107 | 1 | equemene | Fact=min(Fact,0.999d0*(Pi-GeomOld(Idx))/Step(Idx)) |
| 108 | 1 | equemene | WRITE(*,*) "WARNING: Step reduced to prevent valence angle >=180. Idx=",Idx |
| 109 | 1 | equemene | END IF |
| 110 | 1 | equemene | If (GeomOld(Idx)+Step(Idx).LE.0) THEN |
| 111 | 1 | equemene | Fact=min(Fact,abs(0.999d0*GeomOld(Idx)/Step(Idx))) |
| 112 | 1 | equemene | WRITE(*,*) "WARNING: Step reduced to prevent valence angle <=0. Idx=",Idx |
| 113 | 1 | equemene | END IF |
| 114 | 1 | equemene | END IF |
| 115 | 1 | equemene | END IF |
| 116 | 1 | equemene | IBeg=5 |
| 117 | 1 | equemene | CASE (3:) |
| 118 | 1 | equemene | IBeg=NCart+1 |
| 119 | 1 | equemene | Idx=3*Ncart+2 |
| 120 | 1 | equemene | |
| 121 | 1 | equemene | END SELECT |
| 122 | 1 | equemene | DO Iat=5,Nat |
| 123 | 1 | equemene | IF (STEP(Idx).GE.Eps) THEN |
| 124 | 1 | equemene | If (GeomOld(Idx)+Step(Idx).GE.Pi) THEN |
| 125 | 1 | equemene | Fact=min(Fact,0.999d0*(Pi-GeomOld(Idx))/Step(Idx)) |
| 126 | 1 | equemene | WRITE(*,*) "WARNING: Step reduced to prevent valence angle >=180. Idx=",Idx |
| 127 | 1 | equemene | END IF |
| 128 | 1 | equemene | If (GeomOld(Idx)+Step(Idx).LE.0) THEN |
| 129 | 1 | equemene | Fact=min(Fact,abs(0.999d0*GeomOld(Idx)/Step(Idx))) |
| 130 | 1 | equemene | WRITE(*,*) "WARNING: Step reduced to prevent valence angle <=0. Idx=",Idx |
| 131 | 1 | equemene | END IF |
| 132 | 1 | equemene | END IF |
| 133 | 1 | equemene | Idx=Idx+3 |
| 134 | 1 | equemene | END DO |
| 135 | 1 | equemene | |
| 136 | 1 | equemene | CASE ('CART','HYBRID','BAKER')
|
| 137 | 1 | equemene | if (debug) WRITE(*,*) "DBG Check_step: Check useless for COORD=",TRIM(COORD) |
| 138 | 1 | equemene | CASE DEFAULT |
| 139 | 1 | equemene | WRITE(*,*) "COORD=",TRIM(COORD)," Not recognized in Check_step" |
| 140 | 1 | equemene | STOP |
| 141 | 1 | equemene | END SELECT |
| 142 | 1 | equemene | |
| 143 | 1 | equemene | If (debug) WRITE(*,*) "Check_Step: Fact=",Fact |
| 144 | 1 | equemene | Step=Step*Fact |
| 145 | 1 | equemene | |
| 146 | 1 | equemene | if (debug) WRITE(*,*) "=========================== Exiting Check_Step ====================" |
| 147 | 1 | equemene | |
| 148 | 1 | equemene | END SUBROUTINE Check_step |