root / src / PrintGeomVasp.f90 @ 2
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SUBROUTINE PrintGeomVasp(Title,geom,LatrLoc,FrozAt,IoUnit) |
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! this subroutine prints a cartesian geometry in the VASP POSCAR format |
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Use Path_module |
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Use Io_module |
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IMPLICIT NONE |
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CHARACTER(*), INTENT(IN) :: TITLE |
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REAL(KREAL),INTENT(IN) :: LatrLoc(3,3),Geom(3*Nat) |
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LOGICAL, INTENT(IN) :: FrozAt(Nat) |
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INTEGER(KINT), INTENT(IN) :: IoUnit |
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INTEGER(KINT) :: IGeom, Idx, Iat, I,J |
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REAL(KREAL), ALLOCATABLE :: GeomTmpC2(:,:),GeomTmpC(:,:) |
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REAL(KREAL) :: MRot(3,3) |
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REAL(KREAL) :: X,Y,Z |
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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('printgeomvasp')
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if (debug) WRITE(*,*) '================ Entering PrintGeomVasp ====================' |
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ALLOCATE(GeomTmpC2(Nat,3),GeomTmpC(3,Nat)) |
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GeomTmpC=reshape(Geom,SHAPE=(/3,Nat/),ORDER=(/2,1/)) |
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DO I=1,Nat |
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Iat=Order(I) |
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! if (debug) WRITE(*,*) "WriteVASP I,Order(I)",I,Iat |
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GeomTmpC2(I,1:3)=GeomTmpC(1:3,Iat) |
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END DO |
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if (debug) THEN |
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WRITe(*,*) Nat |
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WRITe(*,*) "Original" |
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DO I=1,Nat |
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WRITE(*,'(1X,A4,3(1X,F12.6))') AtName(I), & |
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x0_vasp(I),Y0_vasp(I),z0_vasp(I) |
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END DO |
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WRITE(*,*) Nat |
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WRITe(*,*) "Before align" |
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DO I=1,Nat |
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WRITE(*,'(1X,A4,3(1X,F12.6))') AtName(I), & |
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GeomTmpC2(I,1), GeomTmpC2(I,2), GeomTmpC2(I,3) |
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END DO |
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ENDIF |
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IF ((COORD.EQ.'ZMAT').AND.(Nat.GE.4)) THEN |
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Call AlignPartial(Nat,x0_vasp,y0_vasp,z0_vasp, & |
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GeomTmpC2(1,1),GeomTmpC2(1,2),GeomTMPC2(1,3), & |
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FrozAt,MRot) |
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if (debug) THEN |
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WRITE(*,*) NAt |
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WRITe(*,*) "Aligned ?" |
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DO I=1,Nat |
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WRITE(*,'(1X,A4,3(1X,F12.6))') AtName(I), & |
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GeomTmpC2(I,1), GeomTmpC2(I,2), GeomTmpC2(I,3) |
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END DO |
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ENDIF |
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END IF |
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! We print the corresponding file |
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WRITE(IOUNIT,'(A)') Trim(Title) |
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WRITE(IOUNIT,'(1X,F18.14)') Vasp_Param |
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WRITE(IOUNIT,'(3(1X,F21.16))') Lat_a(1)/Vasp_param,Lat_a(2)/Vasp_param,Lat_a(3)/Vasp_param |
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WRITE(IOUNIT,'(3(1X,F21.16))') Lat_b(1)/Vasp_param,Lat_b(2)/Vasp_param,Lat_b(3)/Vasp_param |
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WRITE(IOUNIT,'(3(1X,F21.16))') Lat_c(1)/Vasp_param,Lat_c(2)/Vasp_param,Lat_c(3)/Vasp_param |
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WRITE(IOUNIT,'(A)') TRIM(Vasp_Types) |
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WRITE(IOUNIT,'(A)') TRIM(Vasp_comment) |
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WRITE(IOUNIT,'(A)') TRIM(Vasp_direct) |
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DO I=1,Nat |
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X=0. |
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Y=0. |
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Z=0. |
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DO J=1,3 |
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X=X+GeomTmpC2(I,J)*LatrLoc(1,J) |
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Y=Y+GeomTmpC2(I,J)*LatrLoc(2,J) |
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Z=Z+GeomTmpC2(I,J)*LatrLoc(3,J) |
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END DO |
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WRITE(IOUNIT,'(3F20.16,1X,3A4)') X,Y,Z,FFF(1:3,I) |
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END DO |
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DeALLOCATE(GeomTmpC2) |
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if (debug) WRITE(*,*) '================ PrintGeomVasp OVER ====================' |
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END SUBROUTINE PrintGeomVasp |