root / src / TestCart.f90 @ 1
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| 1 | 1 | pfleura2 | SUBROUTINE TestCart(SetCart) |
|---|---|---|---|
| 2 | 1 | pfleura2 | |
| 3 | 1 | pfleura2 | !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
| 4 | 1 | pfleura2 | ! |
| 5 | 1 | pfleura2 | ! This subroutines looks at the displacements for atoms between |
| 6 | 1 | pfleura2 | ! images. If the total displacement is less than the atomic radius |
| 7 | 1 | pfleura2 | ! then it might be a good idea to treat this atom as CART. |
| 8 | 1 | pfleura2 | ! |
| 9 | 1 | pfleura2 | ! Input: |
| 10 | 1 | pfleura2 | ! SetCart : if True then Cart list is set by TestCart |
| 11 | 1 | pfleura2 | ! (Normal use : call TestCart with AutoCart as the argument) |
| 12 | 1 | pfleura2 | ! |
| 13 | 1 | pfleura2 | ! Output: |
| 14 | 1 | pfleura2 | ! None |
| 15 | 1 | pfleura2 | !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
| 16 | 1 | pfleura2 | |
| 17 | 1 | pfleura2 | Use Path_module |
| 18 | 1 | pfleura2 | Use Io_module |
| 19 | 1 | pfleura2 | |
| 20 | 1 | pfleura2 | IMPLICIT NONE |
| 21 | 1 | pfleura2 | |
| 22 | 1 | pfleura2 | |
| 23 | 1 | pfleura2 | LOGICAL, INTENT(IN) :: SetCart |
| 24 | 1 | pfleura2 | |
| 25 | 1 | pfleura2 | INTEGER(KINT) :: IGeom, I,J,K,Iat |
| 26 | 1 | pfleura2 | CHARACTER(SCHARS) :: Line,Line2 |
| 27 | 1 | pfleura2 | |
| 28 | 1 | pfleura2 | REAL(KREAL) :: d |
| 29 | 1 | pfleura2 | LOGICAL, ALLOCATABLE :: TobeCart(:) ! Nat |
| 30 | 1 | pfleura2 | LOGICAL :: Debug |
| 31 | 1 | pfleura2 | |
| 32 | 1 | pfleura2 | INTERFACE |
| 33 | 1 | pfleura2 | function valid(string) result (isValid) |
| 34 | 1 | pfleura2 | CHARACTER(*), intent(in) :: string |
| 35 | 1 | pfleura2 | logical :: isValid |
| 36 | 1 | pfleura2 | END function VALID |
| 37 | 1 | pfleura2 | END INTERFACE |
| 38 | 1 | pfleura2 | |
| 39 | 1 | pfleura2 | debug=valid('testcart')
|
| 40 | 1 | pfleura2 | if (debug) WRITE(*,*) "========================= Entering TestCart ===========" |
| 41 | 1 | pfleura2 | |
| 42 | 1 | pfleura2 | ALLOCATE(TobeCart(Nat)) |
| 43 | 1 | pfleura2 | |
| 44 | 1 | pfleura2 | ToBeCart=.TRUE. |
| 45 | 1 | pfleura2 | |
| 46 | 1 | pfleura2 | ! We put first geometry as the reference |
| 47 | 1 | pfleura2 | DO I=1,NGeomI |
| 48 | 1 | pfleura2 | DO J=I+1,NGeomI |
| 49 | 1 | pfleura2 | DO K=1,Nat |
| 50 | 1 | pfleura2 | IF (ToBeCart(K)) THEN |
| 51 | 1 | pfleura2 | Iat=Atome(K) |
| 52 | 1 | pfleura2 | d=100.*sqrt((XyzGeomI(J,1,K)-XyzGeomI(I,1,K))**2+ & |
| 53 | 1 | pfleura2 | (XyzGeomI(J,2,K)-XyzGeomI(I,2,K))**2+ & |
| 54 | 1 | pfleura2 | (XyzGeomI(J,3,K)-XyzGeomI(I,3,K))**2) |
| 55 | 1 | pfleura2 | if (debug) WRITe(*,'(4(1X,I5),10(1X,F12.8))') k,i,j,iat,d,r_cov(iat),r_cov(iat)*fact,d/r_cov(iat) |
| 56 | 1 | pfleura2 | if ((d/r_cov(iat)).GE.0.5d0) ToBeCart(K)=.FALSE. |
| 57 | 1 | pfleura2 | END IF |
| 58 | 1 | pfleura2 | END DO |
| 59 | 1 | pfleura2 | END DO |
| 60 | 1 | pfleura2 | END DO |
| 61 | 1 | pfleura2 | |
| 62 | 1 | pfleura2 | If (Debug) THEN |
| 63 | 1 | pfleura2 | WRITE(*,*) "Atoms that might be described in CART" |
| 64 | 1 | pfleura2 | DO K=1,Nat |
| 65 | 1 | pfleura2 | IF (ToBeCart(K)) WRITE(*,'(I5)',ADVANCE="NO") K |
| 66 | 1 | pfleura2 | END DO |
| 67 | 1 | pfleura2 | END IF |
| 68 | 1 | pfleura2 | |
| 69 | 1 | pfleura2 | IF (SetCart) THEN |
| 70 | 1 | pfleura2 | WRITE(*,*) "AutoCART=T: Atoms that will be described in CART" |
| 71 | 1 | pfleura2 | K=1 |
| 72 | 1 | pfleura2 | DO I=1,Nat |
| 73 | 1 | pfleura2 | If(ToBeCart(I)) THEN |
| 74 | 1 | pfleura2 | Cart(K)=I |
| 75 | 1 | pfleura2 | K=K+1 |
| 76 | 1 | pfleura2 | WRITE(*,'(I5)',ADVANCE="NO") I |
| 77 | 1 | pfleura2 | END IF |
| 78 | 1 | pfleura2 | END DO |
| 79 | 1 | pfleura2 | Cart(K)=0 |
| 80 | 1 | pfleura2 | Ncart=K-1 |
| 81 | 1 | pfleura2 | END IF |
| 82 | 1 | pfleura2 | |
| 83 | 1 | pfleura2 | deallocate(tobecart) |
| 84 | 1 | pfleura2 | |
| 85 | 1 | pfleura2 | if (debug) WRITE(*,*) "========================= Exiting TestCart ===========" |
| 86 | 1 | pfleura2 | END SUBROUTINE TestCart |
| 87 | 1 | pfleura2 | |
| 88 | 1 | pfleura2 | |
| 89 | 1 | pfleura2 | |
| 90 | 1 | pfleura2 | |
| 91 | 1 | pfleura2 |