root / src / Int2cart.f90 @ 2
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| 1 | 1 | equemene | SUBROUTINE Int2Cart(Nat,IndZmat,IntCoord,XyzCoord) |
|---|---|---|---|
| 2 | 1 | equemene | |
| 3 | 1 | equemene | Use Path_module, ONLY : Pi |
| 4 | 1 | equemene | |
| 5 | 1 | equemene | IMPLICIT NONE |
| 6 | 1 | equemene | |
| 7 | 1 | equemene | INTEGER, PARAMETER :: Kint=Kind(1) |
| 8 | 1 | equemene | INTEGER, PARAMETER :: KREAL=Kind(1.0D0) |
| 9 | 1 | equemene | |
| 10 | 1 | equemene | INTEGER(KINT), INTENT(IN) :: Nat |
| 11 | 1 | equemene | INTEGER(KINT), INTENT(IN) :: IndZmat(Nat,5) |
| 12 | 1 | equemene | REAL(KREAL), INTENT(IN) :: IntCoord(3*Nat-6) |
| 13 | 1 | equemene | REAL(KREAL), INTENT(OUT) :: XyzCoord(Nat,3) |
| 14 | 1 | equemene | |
| 15 | 1 | equemene | INTEGER(KINT) :: I,J,K,L,Idx |
| 16 | 1 | equemene | REAl(KREAL), ALLOCATABLE :: ValZmat(:,:),XyzTmp(:,:) |
| 17 | 1 | equemene | REAL(KREAL) :: d, a_val |
| 18 | 1 | equemene | LOGICAL :: debug |
| 19 | 1 | equemene | |
| 20 | 1 | equemene | INTERFACE |
| 21 | 1 | equemene | function valid(string) result (isValid) |
| 22 | 1 | equemene | CHARACTER(*), intent(in) :: string |
| 23 | 1 | equemene | logical :: isValid |
| 24 | 1 | equemene | END function VALID |
| 25 | 1 | equemene | |
| 26 | 1 | equemene | END INTERFACE |
| 27 | 1 | equemene | |
| 28 | 1 | equemene | debug=valid('int2cart')
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| 29 | 1 | equemene | |
| 30 | 1 | equemene | if (debug) WRITE(*,*) '================ Entering Int2Cart ===================' |
| 31 | 1 | equemene | |
| 32 | 1 | equemene | ALLOCATE(ValZmat(Nat,3),XyzTmp(Nat,3)) |
| 33 | 1 | equemene | |
| 34 | 1 | equemene | ValZmat=0.d0 |
| 35 | 1 | equemene | ValZmat(2,1)=IntCoord(1) |
| 36 | 1 | equemene | ValZmat(3,1)=IntCoord(2) |
| 37 | 1 | equemene | ValZmat(3,2)=IntCoord(3)*180./Pi |
| 38 | 1 | equemene | DO I=4,Nat |
| 39 | 1 | equemene | ValZmat(I,1)=IntCoord(3*I-8) |
| 40 | 1 | equemene | ValZmat(I,2)=IntCoord(3*I-7)*180./Pi |
| 41 | 1 | equemene | ValZmat(I,3)=IntCoord(3*I-6)*180./Pi |
| 42 | 1 | equemene | END DO |
| 43 | 1 | equemene | |
| 44 | 1 | equemene | IF (debug) THEN |
| 45 | 1 | equemene | WRITE(*,*) 'DBG Int2Cart' |
| 46 | 1 | equemene | DO I=1,Nat |
| 47 | 1 | equemene | WRITe(*,'(1X,I3,3(1X,I3,1X,F10.4))') IndZmat(I,1), IndZmat(I,2), ValZmat(I,1), IndZmat(I,3),& |
| 48 | 1 | equemene | ValZmat(I,2), IndZmat(I,4), Valzmat(I,3) |
| 49 | 1 | equemene | END DO |
| 50 | 1 | equemene | END IF |
| 51 | 1 | equemene | |
| 52 | 1 | equemene | Xyztmp=0.d0 |
| 53 | 1 | equemene | Xyztmp(2,1)=valzmat(2,1) |
| 54 | 1 | equemene | d=valzmat(3,1) |
| 55 | 1 | equemene | a_val=valzmat(3,2)/180.*Pi |
| 56 | 1 | equemene | ! write(*,*) "aval,pi",a_val,valzmat(3,2),pi |
| 57 | 1 | equemene | if (Nat.GE.3) THEN |
| 58 | 1 | equemene | if (IndZmat(3,2).EQ.1) THEN |
| 59 | 1 | equemene | Xyztmp(3,1)=Xyztmp(1,1)+d*cos(a_val) |
| 60 | 1 | equemene | ELSE |
| 61 | 1 | equemene | Xyztmp(3,1)=Xyztmp(2,1)-d*cos(a_val) |
| 62 | 1 | equemene | ENDIF |
| 63 | 1 | equemene | Xyztmp(3,2)=d*sin(a_val) |
| 64 | 1 | equemene | ENDIF |
| 65 | 1 | equemene | ! i=1 |
| 66 | 1 | equemene | ! WRITE(*,*) 'TOTOCart:',i, (Xyztmp(I,J),J=1,3) |
| 67 | 1 | equemene | ! WRITE(*,*) 'TOTOZma:',i, (valzmat(I,J),J=1,3) |
| 68 | 1 | equemene | ! i=2 |
| 69 | 1 | equemene | ! WRITE(*,*) 'TOTOCart:',i, (Xyztmp(I,J),J=1,3) |
| 70 | 1 | equemene | ! WRITE(*,*) 'TOTOZma:',i, (valzmat(I,J),J=1,3) |
| 71 | 1 | equemene | ! i=3 |
| 72 | 1 | equemene | ! WRITE(*,*) 'TOTOCart:',i, (Xyztmp(I,J),J=1,3) |
| 73 | 1 | equemene | ! WRITE(*,*) 'TOTOZma:',i, (valzmat(I,J),J=1,3) |
| 74 | 1 | equemene | |
| 75 | 1 | equemene | DO i=4,Nat |
| 76 | 1 | equemene | call ConvertZmat_cart(i,IndZmat,valzmat, & |
| 77 | 1 | equemene | Xyztmp(1,1), Xyztmp(1,2),Xyztmp(1,3)) |
| 78 | 1 | equemene | ! WRITE(*,*) 'TOTOZma:',i,IndZmat(I,1), & |
| 79 | 1 | equemene | ! (IndZmat(I,J+1),valzmat(I,J),J=1,3) |
| 80 | 1 | equemene | ! WRITE(*,*) 'TOTOCart:',i, (Xyztmp(I,J),J=1,3) |
| 81 | 1 | equemene | END DO |
| 82 | 1 | equemene | |
| 83 | 1 | equemene | IF (debug) THEN |
| 84 | 1 | equemene | WRITE(*,*) 'DBG Int2Cart XyzTmp' |
| 85 | 1 | equemene | DO I=1,Nat |
| 86 | 1 | equemene | WRITe(*,'(1X,I3,3(1X,F10.4))') I, XyzTmp(I,1:3) |
| 87 | 1 | equemene | END DO |
| 88 | 1 | equemene | END IF |
| 89 | 1 | equemene | |
| 90 | 1 | equemene | |
| 91 | 1 | equemene | ! XyzCoord=Reshape(XyzTmp,(/3,Nat/),ORDER=(/2,1/)) |
| 92 | 1 | equemene | XyzCoord=XyzTmp |
| 93 | 1 | equemene | |
| 94 | 1 | equemene | DEALLOCATE(valzmat,xyztmp) |
| 95 | 1 | equemene | if (debug) WRITE(*,*) '================ Exiting Int2cart ===================' |
| 96 | 1 | equemene | |
| 97 | 1 | equemene | END SUBROUTINE Int2Cart |