root / src / freemv.f90 @ 5
Historique | Voir | Annoter | Télécharger (1,24 ko)
| 1 | 1 | equemene | Subroutine freemv(NFree,vfree) |
|---|---|---|---|
| 2 | 1 | equemene | |
| 3 | 4 | pfleura2 | use Path_module, only : HUpdate,Hinv |
| 4 | 1 | equemene | use Io_module, only : IoOut |
| 5 | 1 | equemene | |
| 6 | 1 | equemene | IMPLICIT NONE |
| 7 | 1 | equemene | |
| 8 | 1 | equemene | INTEGER, PARAMETER :: KINT=KIND(1) |
| 9 | 1 | equemene | INTEGER, PARAMETER :: KREAL=KIND(1.0D0) |
| 10 | 1 | equemene | |
| 11 | 1 | equemene | INTEGER(KINT), INTENT(IN) :: Nfree |
| 12 | 1 | equemene | REAL(KREAL), INTENT(OUT) :: Vfree(Nfree,Nfree) |
| 13 | 1 | equemene | |
| 14 | 1 | equemene | ! ====================================================================== |
| 15 | 1 | equemene | ! |
| 16 | 1 | equemene | ! At the end, this should do: |
| 17 | 1 | equemene | ! Construct displacement vectors that are free and which do not contain rigid motions. |
| 18 | 1 | equemene | ! Output : vectors are orthonormal (in the non-mass-weighted metric) |
| 19 | 1 | equemene | ! |
| 20 | 1 | equemene | ! For now, it just returns an identity matrix (NFree,Nfree) |
| 21 | 1 | equemene | ! v3.94 |
| 22 | 1 | equemene | ! We delete displacements that correspond to frozen atoms |
| 23 | 1 | equemene | ! |
| 24 | 1 | equemene | ! ====================================================================== |
| 25 | 1 | equemene | logical :: debug |
| 26 | 1 | equemene | integer(KINT) :: I |
| 27 | 1 | equemene | |
| 28 | 1 | equemene | interface |
| 29 | 1 | equemene | function valid(string) result (isValid) |
| 30 | 1 | equemene | logical :: isValid |
| 31 | 1 | equemene | character(*), intent(in) :: string |
| 32 | 1 | equemene | end function valid |
| 33 | 1 | equemene | end interface |
| 34 | 1 | equemene | |
| 35 | 1 | equemene | debug=valid('vfree')
|
| 36 | 1 | equemene | |
| 37 | 1 | equemene | if (debug) WRITE(*,*) "================================= Entering Vfree ===============" |
| 38 | 1 | equemene | |
| 39 | 1 | equemene | Vfree=0.d0 |
| 40 | 1 | equemene | DO I=1,Nfree |
| 41 | 1 | equemene | Vfree(I,I)=1.d0 |
| 42 | 1 | equemene | END DO |
| 43 | 1 | equemene | |
| 44 | 1 | equemene | if (debug) WRITE(*,*) "================================= Exiting Vfree ===============" |
| 45 | 1 | equemene | |
| 46 | 1 | equemene | END Subroutine freemv |
| 47 | 1 | equemene |