Commit 0beed7ab by Gregor Michalicek

### Slight cleanup in force/geo.f90

parent 0da75c03
 ... @@ -112,14 +112,10 @@ CONTAINS ... @@ -112,14 +112,10 @@ CONTAINS na = 1 na = 1 DO i = 1,atoms_new%ntype DO i = 1,atoms_new%ntype zat(i)=real(atoms%nz(i)) zat(i)=real(atoms%nz(i)) IF (input%film) atoms_new%taual(3,na) = atoms_new%taual(3,na)/cell%amat(3,3) tau0_i(:,i) = atoms_new%taual(:,na) tau0(:,i)=MATMUL(cell%amat,tau0_i(:,i)) tau0(:,i)=atoms%pos(:,na) tau0(:,i)=atoms%pos(:,na) na = na + atoms_new%neq(i) na = na + atoms_new%neq(i) END DO END DO CALL bfgs0(atoms%ntype, istep0,xold,y,h) CALL bfgs0(atoms%ntype, istep0,xold,y,h) DO itype=1,atoms%ntype DO itype=1,atoms%ntype ... @@ -171,13 +167,9 @@ CONTAINS ... @@ -171,13 +167,9 @@ CONTAINS ENDDO ENDDO ENDDO ENDDO ! CALL judft_error("Writing on new input file not implemented in geo") input%l_f = .FALSE. input%l_f = .FALSE. ! CALL rw_inp('W',atoms_new,obsolete,vacuum,input,stars,sliceplot,banddos,& ! cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,& ! noel,namex,relcor,a1,a2,a3,scale,dtild,name) IF(.NOT.input%l_inpXML) THEN IF(.NOT.input%l_inpXML) THEN ALLOCATE(atoms_temp%nz(atoms%ntype)) ALLOCATE(atoms_temp%nz(atoms%ntype)) ALLOCATE(atoms_temp%zatom(atoms%ntype)) ALLOCATE(atoms_temp%zatom(atoms%ntype)) ALLOCATE(atoms_temp%jri(atoms%ntype)) ALLOCATE(atoms_temp%jri(atoms%ntype)) ... ...
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!