root / src / CalcBMat_int.f90 @ 4
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subroutine CalcBmat_int(natoms, xyzatm, indzmat, dzdc, atmass,atome) |
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use Io_module |
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use Path_module, only : MW,Pi |
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IMPLICIT NONE |
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integer(KINT) :: natoms, indzmat(natoms,5),atome(natoms) |
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real(KREAL) :: xyzatm(3,natoms), dzdc(3*natoms,3*natoms),atmass(natoms) |
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!!!!!!!!!!!!!!!!!!!!! |
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! |
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! This routine computes the derivatives of the internal coordinates |
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! with respect to the cartesian coordinates. |
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! This is what is called the B matrix in Baker coordinates : |
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! B(i,j)=dz_i/dx_j |
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! |
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! it uses the same routines as Calc_baker |
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! |
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!!!!!!!!!!!!!!!!!!!!!! |
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! |
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! Input: |
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! natoms: number of atoms |
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! xyzatm(3,natoms): cartesian geometry |
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! indzmat(natoms,5): index of the Z-matrix definition |
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! atmass(natoms): mass of the atoms |
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! atome(natoms): ?? |
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! |
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! Output: |
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! dzdc(3*natoms,3*natoms): B matrix |
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! |
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
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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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LOGICAL :: debug |
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INTEGER(KINT) :: i,j,k,iat |
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INTEGER(KINT) :: iat1, iat2, iat3, iat4 |
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! ====================================================================== |
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debug=valid('CalcBmat_int').OR.valid('CalcBMat')
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if (debug) Call Header('Entering CalcBmat_int')
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if (debug) THEN |
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WRITE(*,*) 'DBG CALCBMAT_INT Xyzatm ' |
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DO iat=1,natoms |
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write(*,'(1X,I5,3(1X,F15.6))') atome(iat), xyzatm(1:3,iat) |
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END DO |
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WRITE(*,*) 'DBG CALCBMAT_INT IndZmat' |
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DO iat=1,natoms |
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write(*,'(6(1X,I5))') iat, indzmat(iat,1:4) |
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END DO |
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END IF |
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dzdc=0.d0 |
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if (natoms.ge.2) THEN |
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iat1=indzmat(2,1) |
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iat2=indzmat(2,2) |
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Call CONSTRAINTS_BONDLENGTH_DER(Natoms,iat1,iAT2, xyzatm, dzdc(1,4)) |
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END IF |
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if (natoms.ge.3) THEN |
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iat1=indzmat(3,1) |
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iat2=indzmat(3,2) |
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iat3=indzmat(3,3) |
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Call CONSTRAINTS_BONDLENGTH_DER(Natoms,iat1,iAT2, xyzatm, dzdc(1,7)) |
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CALL CONSTRAINTS_BONDANGLE_DER(Natoms,iAt1,iAT2,iAt3, xyzatm, dzdc(1,8)) |
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END IF |
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k=10 |
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DO I=4, Natoms |
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iat1=indzmat(i,1) |
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iat2=indzmat(i,2) |
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iat3=indzmat(i,3) |
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iat4=indzmat(i,4) |
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Call CONSTRAINTS_BONDLENGTH_DER(Natoms,iat1,iAT2, xyzatm, dzdc(1,k)) |
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k=k+1 |
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CALL CONSTRAINTS_BONDANGLE_DER(Natoms,iAt1,iAT2,iAt3, xyzatm, dzdc(1,k)) |
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k=k+1 |
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CALL CONSTRAINTS_TORSION_DER2(Natoms,iat1,iat2,iat3,iat4, xyzatm, dzdc(1,k)) |
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k=k+1 |
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END DO |
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if (debug) THEN |
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WRITE(*,*) 'DBG CALCBMAT_INT dzdc ' |
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k=min(3*natoms,12) |
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DO iat=1,natoms |
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DO j=1,3 |
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write(*,'(1X,I5,12(1X,F12.6))') 3*iat-3+j, dzdc(1:k,3*iat-3+j) |
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END DO |
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END DO |
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END IF |
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if (debug) Call Header('CalcBmat_int Over')
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! ====================================================================== |
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end subroutine CalcBmat_int |