root / src / CalcCnct.f90 @ 4
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| 1 | 1 | equemene | !================================================================ |
|---|---|---|---|
| 2 | 1 | equemene | ! Calculation of the connectivity. |
| 3 | 1 | equemene | ! |
| 4 | 1 | equemene | ! Input: |
| 5 | 1 | equemene | ! Na: (INTEGER) Number of atoms in the system |
| 6 | 1 | equemene | ! Atome: (INTEGER) Number of mass of the atoms. |
| 7 | 1 | equemene | ! Needed to find their covalent raii. |
| 8 | 1 | equemene | ! x(Nat), y(nat), z(nat) : (REAL) Cartesian coordinates of the system. |
| 9 | 1 | equemene | ! LIAISONS: (INTEGER Na,0:NMaxL) Array containing the connectivity. |
| 10 | 1 | equemene | ! That is Liaisons(i,:) contains the atoms linked to i. |
| 11 | 1 | equemene | ! Liaisons(i,0) contains the number of atoms linked to i. |
| 12 | 1 | equemene | ! r_cov(0:Max_Z) (REAL) Covalent radii |
| 13 | 1 | equemene | ! Fact (REAL) Factor used to determined if two atoms are linked : |
| 14 | 1 | equemene | ! i and j are linked if (dist(i,j)*fact <= rcov(i)+rcov(j) |
| 15 | 1 | equemene | ! |
| 16 | 1 | equemene | !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
| 17 | 1 | equemene | ! Taken from Path_Module |
| 18 | 1 | equemene | ! NMaxL (INTEGER): Maximum number of bonds for one atome |
| 19 | 1 | equemene | ! Max_Z (INTEGER): Last atom for which I have the atomic of mass and covalent radii. |
| 20 | 1 | equemene | ! Nom(Nat) (STRING): Name of the atoms. |
| 21 | 1 | equemene | ! Prog (SCHARS): Name of the program used to calculate energies and gradients |
| 22 | 1 | equemene | ! |
| 23 | 1 | equemene | !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
| 24 | 1 | equemene | ! v1.0 (c) PFL |
| 25 | 1 | equemene | ! v1.1 (c) PFL 11.2007 |
| 26 | 1 | equemene | ! A test has been added for periodic system, ie the linked test |
| 27 | 1 | equemene | ! is done between i in the central cell, and j in all surrounding cells. |
| 28 | 1 | equemene | ! |
| 29 | 1 | equemene | !================================================================ |
| 30 | 1 | equemene | |
| 31 | 1 | equemene | SUBROUTINE CalcCnct(na,atome,x,y,z,LIAISONS,r_cov,fact) |
| 32 | 1 | equemene | |
| 33 | 1 | equemene | use Path_module, only : NMaxL, max_Z,Nom,Prog, KINT, KREAL |
| 34 | 1 | equemene | |
| 35 | 1 | equemene | character(2) :: ATOM |
| 36 | 1 | equemene | integer(KINT) :: na,atome(Na),at,ind_zmat(Na,5),long |
| 37 | 1 | equemene | real(KREAL) :: x(Na),y(Na),z(Na),fact |
| 38 | 1 | equemene | real(KREAL) :: vx,vy,vz,dist |
| 39 | 1 | equemene | REAL(KREAL) :: r_cov(0:Max_Z) |
| 40 | 1 | equemene | INTEGER(KINT) :: LIAISONS(Na,0:NMaxL),Nbli,Nblj |
| 41 | 1 | equemene | |
| 42 | 1 | equemene | ! For periodic systems |
| 43 | 1 | equemene | INTEGER(KINT) :: Ka,Kb,Kc |
| 44 | 1 | equemene | LOGICAL :: Bound |
| 45 | 1 | equemene | |
| 46 | 1 | equemene | ! Internals |
| 47 | 1 | equemene | logical(KREAL) ::debug |
| 48 | 1 | equemene | |
| 49 | 1 | equemene | INTERFACE |
| 50 | 1 | equemene | function valid(string) result (isValid) |
| 51 | 1 | equemene | CHARACTER(*), intent(in) :: string |
| 52 | 1 | equemene | logical :: isValid |
| 53 | 1 | equemene | END function VALID |
| 54 | 1 | equemene | END INTERFACE |
| 55 | 1 | equemene | |
| 56 | 1 | equemene | debug=valid('calccnct')
|
| 57 | 1 | equemene | if (debug) WRITE(*,*) "======================= Entering CalcCnct =======================" |
| 58 | 1 | equemene | |
| 59 | 1 | equemene | DO i=1,na |
| 60 | 1 | equemene | Liaisons(i,0)=0 |
| 61 | 1 | equemene | END DO |
| 62 | 1 | equemene | |
| 63 | 1 | equemene | if (debug) THEN |
| 64 | 1 | equemene | WRITE(*,*) 'CalcCnct' |
| 65 | 1 | equemene | DO iat=1,na |
| 66 | 1 | equemene | i=atome(iat) |
| 67 | 1 | equemene | WRITE(*,*) Nom(I),I,r_cov(i),r_cov(i)*fact |
| 68 | 1 | equemene | END DO |
| 69 | 1 | equemene | END IF |
| 70 | 1 | equemene | |
| 71 | 1 | equemene | IF (PROG/="VASP") THEN |
| 72 | 1 | equemene | DO i=1,na |
| 73 | 1 | equemene | NbLi=LIAISONS(i,0) |
| 74 | 1 | equemene | DO j=i+1,na |
| 75 | 1 | equemene | CALL vecteur(j,i,x,y,z,vx,vy,vz,dist) |
| 76 | 1 | equemene | dist=dist/fact |
| 77 | 1 | equemene | distth=(r_cov(atome(i))+r_cov(atome(j)))/100. |
| 78 | 1 | equemene | ! if (debug) WRITE(*,*) atome(i),atome(j),dist,distth |
| 79 | 1 | equemene | if (dist.le.distth) THEN |
| 80 | 1 | equemene | NbLi=NbLi+1 |
| 81 | 1 | equemene | LIAISONS(i,NbLi)=j; |
| 82 | 1 | equemene | NBlj=LIAISONS(j,0)+1 |
| 83 | 1 | equemene | LIAISONS(j,Nblj)=i; |
| 84 | 1 | equemene | LIAISONS(j,0)=Nblj |
| 85 | 1 | equemene | END IF |
| 86 | 1 | equemene | END DO |
| 87 | 1 | equemene | LIAISONS(i,0)=Nbli |
| 88 | 1 | equemene | END DO |
| 89 | 1 | equemene | ELSE |
| 90 | 1 | equemene | DO i=1,na |
| 91 | 1 | equemene | NbLi=LIAISONS(i,0) |
| 92 | 1 | equemene | DO j=i+1,na |
| 93 | 1 | equemene | Bound=.FALSE. |
| 94 | 1 | equemene | DO ka=-1,1 |
| 95 | 1 | equemene | DO Kb=-1,1 |
| 96 | 1 | equemene | DO Kc=-1,1 |
| 97 | 1 | equemene | CALL VectorPer(j,i,ka,kb,kc,x,y,z,vx,vy,vz,dist) |
| 98 | 1 | equemene | dist=dist/fact |
| 99 | 1 | equemene | distth=(r_cov(atome(i))+r_cov(atome(j)))/100. |
| 100 | 1 | equemene | ! if (debug) WRITE(*,*) atome(i),atome(j),dist,distth |
| 101 | 1 | equemene | if (dist.le.distth) Bound=.TRUE. |
| 102 | 1 | equemene | END DO |
| 103 | 1 | equemene | END DO |
| 104 | 1 | equemene | END DO |
| 105 | 1 | equemene | IF (Bound) THEN |
| 106 | 1 | equemene | if (debug) WRITE(*,*) "Adding a bond between:",i,j |
| 107 | 1 | equemene | NbLi=NbLi+1 |
| 108 | 1 | equemene | LIAISONS(i,NbLi)=j; |
| 109 | 1 | equemene | NBlj=LIAISONS(j,0)+1 |
| 110 | 1 | equemene | LIAISONS(j,Nblj)=i; |
| 111 | 1 | equemene | LIAISONS(j,0)=Nblj |
| 112 | 1 | equemene | END IF |
| 113 | 1 | equemene | END DO |
| 114 | 1 | equemene | LIAISONS(i,0)=Nbli |
| 115 | 1 | equemene | END DO |
| 116 | 1 | equemene | END IF |
| 117 | 1 | equemene | if (debug) WRITE(*,*) "======================= CalcCnct over =======================" |
| 118 | 1 | equemene | END SUBROUTINE CalcCnct |