root / src / TestCart.f90 @ 4
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SUBROUTINE TestCart(SetCart) |
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
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! |
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! This subroutines looks at the displacements for atoms between |
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! images. If the total displacement is less than the atomic radius |
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! then it might be a good idea to treat this atom as CART. |
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! |
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! Input: |
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! SetCart : if True then Cart list is set by TestCart |
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! (Normal use : call TestCart with AutoCart as the argument) |
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! |
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! Output: |
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! None |
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
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Use Path_module |
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Use Io_module |
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IMPLICIT NONE |
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LOGICAL, INTENT(IN) :: SetCart |
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INTEGER(KINT) :: IGeom, I,J,K,Iat |
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CHARACTER(SCHARS) :: Line,Line2 |
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REAL(KREAL) :: d |
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LOGICAL, ALLOCATABLE :: TobeCart(:) ! Nat |
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LOGICAL :: Debug |
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INTERFACE |
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function valid(string) result (isValid) |
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CHARACTER(*), intent(in) :: string |
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logical :: isValid |
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END function VALID |
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END INTERFACE |
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debug=valid('testcart')
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if (debug) WRITE(*,*) "========================= Entering TestCart ===========" |
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ALLOCATE(TobeCart(Nat)) |
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ToBeCart=.TRUE. |
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! We put first geometry as the reference |
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DO I=1,NGeomI |
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DO J=I+1,NGeomI |
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DO K=1,Nat |
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IF (ToBeCart(K)) THEN |
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Iat=Atome(K) |
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d=100.*sqrt((XyzGeomI(J,1,K)-XyzGeomI(I,1,K))**2+ & |
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(XyzGeomI(J,2,K)-XyzGeomI(I,2,K))**2+ & |
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(XyzGeomI(J,3,K)-XyzGeomI(I,3,K))**2) |
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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) |
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if ((d/r_cov(iat)).GE.0.5d0) ToBeCart(K)=.FALSE. |
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END IF |
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END DO |
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END DO |
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END DO |
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If (Debug) THEN |
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WRITE(*,*) "Atoms that might be described in CART" |
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DO K=1,Nat |
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IF (ToBeCart(K)) WRITE(*,'(I5)',ADVANCE="NO") K |
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END DO |
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END IF |
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IF (SetCart) THEN |
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WRITE(*,*) "AutoCART=T: Atoms that will be described in CART" |
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K=1 |
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DO I=1,Nat |
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If(ToBeCart(I)) THEN |
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Cart(K)=I |
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K=K+1 |
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WRITE(*,'(I5)',ADVANCE="NO") I |
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END IF |
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END DO |
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Cart(K)=0 |
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Ncart=K-1 |
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END IF |
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deallocate(tobecart) |
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if (debug) WRITE(*,*) "========================= Exiting TestCart ===========" |
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END SUBROUTINE TestCart |
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