root / src / Mixed2cart.f90 @ 4
Historique | Voir | Annoter | Télécharger (2,38 ko)
| 1 |
SUBROUTINE Mixed2Cart(Nat,IndZmat,IntCoord,XyzCoord) |
|---|---|
| 2 |
|
| 3 |
Use Path_module, ONLY : Pi,NCart,NCoord |
| 4 |
|
| 5 |
IMPLICIT NONE |
| 6 |
|
| 7 |
INTEGER, PARAMETER :: Kint=Kind(1) |
| 8 |
INTEGER, PARAMETER :: KREAL=Kind(1.0D0) |
| 9 |
|
| 10 |
INTEGER(KINT), INTENT(IN) :: Nat |
| 11 |
INTEGER(KINT), INTENT(IN) :: IndZmat(Nat,5) |
| 12 |
REAL(KREAL), INTENT(IN) :: IntCoord(*) |
| 13 |
REAL(KREAL), INTENT(OUT) :: XyzCoord(Nat,3) |
| 14 |
|
| 15 |
INTEGER(KINT) :: I,J,K,L,Idx,IBeg,Iat |
| 16 |
REAl(KREAL), ALLOCATABLE :: ValZmat(:,:),XyzTmp(:,:) |
| 17 |
REAL(KREAL) :: d, a_val |
| 18 |
|
| 19 |
LOGICAL :: Debug |
| 20 |
|
| 21 |
INTERFACE |
| 22 |
function valid(string) result (isValid) |
| 23 |
CHARACTER(*), intent(in) :: string |
| 24 |
logical :: isValid |
| 25 |
END function VALID |
| 26 |
END INTERFACE |
| 27 |
|
| 28 |
debug=valid('mixed2cart')
|
| 29 |
|
| 30 |
if (debug) WRITE(*,*) "================ Entering Mixed2Cart ==================" |
| 31 |
|
| 32 |
|
| 33 |
ALLOCATE(ValZmat(Nat,3),XyzTmp(Nat,3)) |
| 34 |
|
| 35 |
if (debug) WRITE(*,*) "DBG Mixed2Cart, IntCoord:",IntCoord(1:NCoord) |
| 36 |
Idx=1 |
| 37 |
valzmat=0. |
| 38 |
XyzTmp=0. |
| 39 |
DO I=1,NCart |
| 40 |
XYZTmp(I,1:3)=IntCoord(Idx:Idx+2) |
| 41 |
valzmat(I,1:3)=IntCoord(Idx:Idx+2) |
| 42 |
Idx=Idx+3 |
| 43 |
END DO |
| 44 |
|
| 45 |
IBeg=NCart+1 |
| 46 |
SELECT CASE (NCart) |
| 47 |
CaSE (1) |
| 48 |
Idx=4 |
| 49 |
XyzTmp(2,1)=IntCoord(Idx) |
| 50 |
XyzTmp(2,1:3)= XyzTmp(2,1:3)+ XyzTmp(1,1:3) |
| 51 |
if (Nat.GE.3) THEN |
| 52 |
Idx=Idx+1 |
| 53 |
d=IntCoord(Idx) |
| 54 |
Idx=Idx+1 |
| 55 |
a_val=IntCoord(Idx) |
| 56 |
Idx=Idx+1 |
| 57 |
call ConvertZmat_cart_3(3,IndZmat,d,a_val, & |
| 58 |
XyzTmp(1,1), XyzTmp(1,2),XyzTmp(1,3)) |
| 59 |
ENDIF |
| 60 |
IBeg=4 |
| 61 |
CASE (2) |
| 62 |
Idx=7 |
| 63 |
if (Nat.GE.3) THEN |
| 64 |
d=IntCoord(Idx) |
| 65 |
idx=idx+1 |
| 66 |
a_val=IntCoord(Idx) |
| 67 |
Idx=Idx+1 |
| 68 |
call ConvertZmat_cart_3(3,IndZmat,d,a_val, & |
| 69 |
XyzTmp(1,1), XyzTmp(1,2),XyzTmp(1,3)) |
| 70 |
ENDIF |
| 71 |
IBeg=4 |
| 72 |
CASE DEFAULT |
| 73 |
Ibeg=NCart+1 |
| 74 |
END SELECT |
| 75 |
|
| 76 |
DO iat=IBeg,Nat |
| 77 |
ValZmat(iat,1)=IntCoord(idx) |
| 78 |
Idx=Idx+1 |
| 79 |
do j=2,3 |
| 80 |
ValZmat(iat,J)=IntCoord(idx)*180./Pi |
| 81 |
Idx=Idx+1 |
| 82 |
END DO |
| 83 |
END DO |
| 84 |
|
| 85 |
DO iat=iBeg,Nat |
| 86 |
call ConvertZmat_cart(iat,IndZmat,ValZmat, & |
| 87 |
XyzTmp(1,1), XyzTmp(1,2),XyzTmp(1,3)) |
| 88 |
END DO |
| 89 |
|
| 90 |
if (debug) THEN |
| 91 |
WRITE(*,*) 'DBG Mixed2Cart XyzTmp' |
| 92 |
DO I=1,Nat |
| 93 |
WRITe(*,'(1X,I3,3(1X,F10.4))') I, XyzTmp(I,1:3) |
| 94 |
END DO |
| 95 |
END IF |
| 96 |
|
| 97 |
! XyzCoord=Reshape(XyzTmp,(/3,Nat/),ORDER=(/2,1/)) |
| 98 |
XyzCoord=XyzTmp |
| 99 |
|
| 100 |
DEALLOCATE(valzmat,xyztmp) |
| 101 |
if (debug) WRITE(*,*) "================ Mixed2Cart Over ==================" |
| 102 |
|
| 103 |
END SUBROUTINE Mixed2Cart |