root / src / CalcTangent.f90 @ 1
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| 1 | 1 | equemene | !This programs reads a set of geometries, and print the tangent |
|---|---|---|---|
| 2 | 1 | equemene | ! to the path they form |
| 3 | 1 | equemene | |
| 4 | 1 | equemene | SUBROUTINE CalcTangent(XgeomF,NGeomS,XGeom,Coef) |
| 5 | 1 | equemene | |
| 6 | 1 | equemene | use Path_module, only: IntCoordI, Nat, Coord, XyzGeomI, Atome, Order, & |
| 7 | 1 | equemene | OrderInv, IndZmat, NMaxPtPath, IntTangent, XyzTangent, & |
| 8 | 1 | equemene | NGeomF, NCoord |
| 9 | 1 | equemene | use Io_module, ONly : IoTmp,PathName, Kint,KReal |
| 10 | 1 | equemene | use VarTypes |
| 11 | 1 | equemene | |
| 12 | 1 | equemene | IMPLICIT NONE |
| 13 | 1 | equemene | ! NGeomS: number of geometries. |
| 14 | 1 | equemene | INTEGER(KINT), INTENT(IN) :: NGeomS |
| 15 | 1 | equemene | REAL(KREAL), INTENT(IN) :: XGeomF(NGeomF),Xgeom(NGeomS),Coef(NGeomS,NCoord) |
| 16 | 1 | equemene | |
| 17 | 1 | equemene | REAL(KREAL), ALLOCATABLE :: Path(:,:) ! NGeomS,NCoord |
| 18 | 1 | equemene | REAL(KREAL), ALLOCATABLE :: PathTan(:,:) ! NGeomF,NCoord |
| 19 | 1 | equemene | REAL(KREAL), ALLOCATABLE :: DbgTgt(:),GeomTmp(:) ! NCoord |
| 20 | 1 | equemene | |
| 21 | 1 | equemene | INTEGER(KINT) :: i, j, n3at, Idx, iat,igeom,k |
| 22 | 1 | equemene | INTEGER(KINT), SAVE :: icall=-1 |
| 23 | 1 | equemene | INTEGER(KINT) :: NMaxPt |
| 24 | 1 | equemene | REAL(KREAL), PARAMETER :: Inf=1e32, h=0.001d0 |
| 25 | 1 | equemene | CHARACTER(120) :: Line,File |
| 26 | 1 | equemene | CHARACTER(LCHARS) :: TITLE |
| 27 | 1 | equemene | LOGICAL :: Debug=.False. |
| 28 | 1 | equemene | REAL(KREAL) :: utmp,der |
| 29 | 1 | equemene | |
| 30 | 1 | equemene | LOGICAL, EXTERNAL :: valid |
| 31 | 1 | equemene | |
| 32 | 1 | equemene | debug=valid('calctangent')
|
| 33 | 1 | equemene | |
| 34 | 1 | equemene | if (debug) WRITE(*,*) "======================================== Entering CalcTangen ============================" |
| 35 | 1 | equemene | n3at=3*nat |
| 36 | 1 | equemene | |
| 37 | 1 | equemene | ALLOCATE(Path(NGeomS,Ncoord),PathTan(NGeomF,NCoord),GeomTMP(NCoord)) |
| 38 | 1 | equemene | |
| 39 | 1 | equemene | icall=icall+2 |
| 40 | 1 | equemene | write(Line,'(I5)') icall |
| 41 | 1 | equemene | File=TRIM(adjustl(PathName)) // '_dbgtgt_' // TRIM(adjustl(Line)) // '.dat' |
| 42 | 1 | equemene | OPEN(IOTMP,File=File) |
| 43 | 1 | equemene | |
| 44 | 1 | equemene | ! We construct path, depending on COORD: |
| 45 | 1 | equemene | ! Path(NGeomS,Ncoord), NGeoms is equal to NGeomI |
| 46 | 1 | equemene | ! IntCoordI(:,:) ! (NGeomI,3*Nat-6) |
| 47 | 1 | equemene | SELECT CASE(Coord) |
| 48 | 1 | equemene | CASE ('ZMAT','MIXED')
|
| 49 | 1 | equemene | Path(:,:)=IntCoordI(:,:) |
| 50 | 1 | equemene | CASE ('CART','HYBRID')
|
| 51 | 1 | equemene | Path=reshape(XyzGeomI,(/NGeomS,NCoord/)) |
| 52 | 1 | equemene | CASE ('BAKER')
|
| 53 | 1 | equemene | Path(:,:)=IntCoordI(:,:) |
| 54 | 1 | equemene | CASE DEFAULT |
| 55 | 1 | equemene | WRITE(*,*) "Coord=",TRIM(COORD)," not recognized in CalcTangent. STOP" |
| 56 | 1 | equemene | STOP |
| 57 | 1 | equemene | END SELECT |
| 58 | 1 | equemene | |
| 59 | 1 | equemene | |
| 60 | 1 | equemene | if (debug) THEN |
| 61 | 1 | equemene | WRITE(*,*) 'DBG CalcTangent. Geometries from Path' |
| 62 | 1 | equemene | DO I=1,NGeomS |
| 63 | 1 | equemene | GeomTmp=Path(I,1:NCoord) |
| 64 | 1 | equemene | WRITE(Title,"('Geometry ',I3,'/',I3,' for iteration ',I3)") I,NgeomS
|
| 65 | 1 | equemene | Call PrintGeom(Title,Nat,Ncoord,GeomTmp,Coord,6,Atome,Order,OrderInv,IndZmat) |
| 66 | 1 | equemene | ! IF (COORD.EQ.'ZMAT') THEN |
| 67 | 1 | equemene | ! WRITE(*,"('Geometry ',I3,'/',I3,' for iteration ',I3)") I,NgeomS
|
| 68 | 1 | equemene | ! WRITE(*,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(1,1)))) |
| 69 | 1 | equemene | ! WRITE(*,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(2,1)))), & |
| 70 | 1 | equemene | ! Nom(Atome(OrderInv(indzmat(2,2)))),Path(I,1) |
| 71 | 1 | equemene | ! WRITE(*,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(3,1)))), & |
| 72 | 1 | equemene | ! Nom(Atome(OrderInv(indzmat(3,2)))),Path(I,2), & |
| 73 | 1 | equemene | ! Nom(Atome(OrderInv(indzmat(3,3)))),Path(I,3) |
| 74 | 1 | equemene | ! Idx=4 |
| 75 | 1 | equemene | ! DO Iat=4,Nat |
| 76 | 1 | equemene | ! WRITE(*,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(iat,1)))), & |
| 77 | 1 | equemene | ! Nom(Atome(OrderInv(indzmat(iat,2)))),Path(I,Idx), & |
| 78 | 1 | equemene | ! Nom(Atome(OrderInv(indzmat(iat,3)))),Path(I,Idx+1), & |
| 79 | 1 | equemene | ! Nom(Atome(OrderInv(indzmat(iat,4)))),Path(I,Idx+2) |
| 80 | 1 | equemene | ! Idx=Idx+3 |
| 81 | 1 | equemene | ! END DO |
| 82 | 1 | equemene | ! ELSE |
| 83 | 1 | equemene | ! WRITE(*,*) Nat |
| 84 | 1 | equemene | ! WRITE(*,"('Geometry ',I3,'/',I3,' for iteration ',I3)") I,NgeomF
|
| 85 | 1 | equemene | ! DO Iat=1,Nat |
| 86 | 1 | equemene | ! WRITE(*,'(1X,A5,3(1X,F11.6))') Nom(Atome(OrderInv(indzmat(iat,1)))), & |
| 87 | 1 | equemene | ! Path(I,3*Iat-2:3*Iat) |
| 88 | 1 | equemene | ! END DO |
| 89 | 1 | equemene | ! END IF |
| 90 | 1 | equemene | END DO |
| 91 | 1 | equemene | END IF |
| 92 | 1 | equemene | |
| 93 | 1 | equemene | !Debug info |
| 94 | 1 | equemene | IF (debug.AND.(COORD.EQ.'ZMAT')) THEN |
| 95 | 1 | equemene | ALLOCATE(DbgTgt(NCoord)) |
| 96 | 1 | equemene | WRITE(*,*) 'DBG CalcTangent. Path written in ' // TRIM(File) |
| 97 | 1 | equemene | WRITE(*,'(A,12(1X,F10.5))') "DBG CalcTangent, XgeomF:",XGeomF |
| 98 | 1 | equemene | |
| 99 | 1 | equemene | NMaxPt=min(200,NMaxPtPath)-1 |
| 100 | 1 | equemene | DO K=0,NMaxPt |
| 101 | 1 | equemene | utmp=K*Xgeom(NGeomS)/NMaxPt |
| 102 | 1 | equemene | DO J=1,NCoord |
| 103 | 1 | equemene | Call Splint(utmp,DbgTgt(J),NGeomS,Xgeom,Path(1,J),Coef(1,J)) |
| 104 | 1 | equemene | END DO |
| 105 | 1 | equemene | WRITE(IOTMP,'(12(1X,F10.5))') utmp,DbgTgt |
| 106 | 1 | equemene | END DO |
| 107 | 1 | equemene | DEALLOCATE(DbgTgt) |
| 108 | 1 | equemene | END IF |
| 109 | 1 | equemene | |
| 110 | 1 | equemene | !We construct the derivatives |
| 111 | 1 | equemene | DO I=1,NGeomF |
| 112 | 1 | equemene | DO J=1,NCoord |
| 113 | 1 | equemene | Call SplinDer(XgeomF(I),PathTan(I,J),NGeomS,Xgeom,Path(1,J),Coef(1,J)) |
| 114 | 1 | equemene | END DO |
| 115 | 1 | equemene | END DO |
| 116 | 1 | equemene | |
| 117 | 1 | equemene | SELECT CASE(Coord) |
| 118 | 1 | equemene | CASE ('ZMAT','MIXED')
|
| 119 | 1 | equemene | IntTangent=PathTan |
| 120 | 1 | equemene | CASE ('CART','HYBRID')
|
| 121 | 1 | equemene | XyzTangent=Pathtan |
| 122 | 1 | equemene | END SELECT |
| 123 | 1 | equemene | |
| 124 | 1 | equemene | |
| 125 | 1 | equemene | if (debug) THEN |
| 126 | 1 | equemene | WRITE(*,*) 'DBG CalcTangent. Tangents' |
| 127 | 1 | equemene | DO I=1,NGeomF |
| 128 | 1 | equemene | GeomTmp=PathTan(I,1:NCoord) |
| 129 | 1 | equemene | WRITE(Title,"('Tangents for geometry ',I3,'/',I3,' for iteration ',I3)") I,NgeomF
|
| 130 | 1 | equemene | Call PrintGeom(Title,Nat,Ncoord,GeomTmp,Coord,6,Atome,Order,OrderInv,IndZmat) |
| 131 | 1 | equemene | |
| 132 | 1 | equemene | WRITe(*,'(A,12(1X,F10.6))') "Test:",GeomTmp(1:NCoord) |
| 133 | 1 | equemene | |
| 134 | 1 | equemene | ! IF (COORD.EQ.'ZMAT') THEN |
| 135 | 1 | equemene | ! WRITE(*,"('Tangent for Geometry ',I3,'/',I3,' for iteration ',I3)") I,NgeomF
|
| 136 | 1 | equemene | ! WRITE(*,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(1,1)))) |
| 137 | 1 | equemene | ! WRITE(*,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(2,1)))), & |
| 138 | 1 | equemene | ! Nom(Atome(OrderInv(indzmat(2,2)))),IntTangent(I,1) |
| 139 | 1 | equemene | ! WRITE(*,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(3,1)))), & |
| 140 | 1 | equemene | ! Nom(Atome(OrderInv(indzmat(3,2)))),IntTangent(I,2), & |
| 141 | 1 | equemene | ! Nom(Atome(OrderInv(indzmat(3,3)))),IntTangent(I,3) |
| 142 | 1 | equemene | ! Idx=4 |
| 143 | 1 | equemene | ! DO Iat=4,Nat |
| 144 | 1 | equemene | ! WRITE(*,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(iat,1)))), & |
| 145 | 1 | equemene | ! Nom(Atome(OrderInv(indzmat(iat,2)))),IntTangent(I,Idx), & |
| 146 | 1 | equemene | ! Nom(Atome(OrderInv(indzmat(iat,3)))),IntTangent(I,Idx+1), & |
| 147 | 1 | equemene | ! Nom(Atome(OrderInv(indzmat(iat,4)))),IntTangent(I,Idx+2) |
| 148 | 1 | equemene | ! Idx=Idx+3 |
| 149 | 1 | equemene | ! END DO |
| 150 | 1 | equemene | ! ELSE |
| 151 | 1 | equemene | ! WRITE(*,*) Nat |
| 152 | 1 | equemene | ! WRITE(*,"('Tangent for Geometry ',I3,'/',I3,' for iteration ',I3)") I,NgeomF
|
| 153 | 1 | equemene | ! DO Iat=1,Nat |
| 154 | 1 | equemene | ! WRITE(*,'(1X,A5,3(1X,F11.6))') Nom(Atome(OrderInv(indzmat(iat,1)))), & |
| 155 | 1 | equemene | ! XyzTangent(I,3*Iat-2:3*Iat) |
| 156 | 1 | equemene | ! END DO |
| 157 | 1 | equemene | ! END IF |
| 158 | 1 | equemene | END DO |
| 159 | 1 | equemene | END IF |
| 160 | 1 | equemene | |
| 161 | 1 | equemene | |
| 162 | 1 | equemene | DeALLOCATE(Path) |
| 163 | 1 | equemene | |
| 164 | 1 | equemene | CLOSE(IOTMP) |
| 165 | 1 | equemene | if (debug) WRITE(*,*) "======================================== Ending CalcTangent ============================" |
| 166 | 1 | equemene | |
| 167 | 1 | equemene | END SUBROUTINE CalcTangent |