Commit a9d8af4d by Gregor Michalicek

### Another try to fix the fix

parent b06a9a08
 ... @@ -284,12 +284,14 @@ ... @@ -284,12 +284,14 @@ !--> determine more dimensions !--> determine more dimensions ! ! atoms%nlotot = 0 atoms%nlotot = 0 DO n = 1, atoms%ntype IF(mpi%irank.EQ.0) THEN DO l = 1,atoms%nlo(n) DO n = 1, atoms%ntype atoms%nlotot = atoms%nlotot + atoms%neq(n) * ( 2*atoms%llo(l,n) + 1 ) DO l = 1,atoms%nlo(n) atoms%nlotot = atoms%nlotot + atoms%neq(n) * ( 2*atoms%llo(l,n) + 1 ) ENDDO ENDDO ENDDO ENDDO DIMENSION%nbasfcn = DIMENSION%nvd + atoms%nlotot DIMENSION%nbasfcn = DIMENSION%nvd + atoms%nlotot END IF DIMENSION%lmd = atoms%lmaxd* (atoms%lmaxd+2) DIMENSION%lmd = atoms%lmaxd* (atoms%lmaxd+2) DIMENSION%lmplmd = (DIMENSION%lmd* (DIMENSION%lmd+3))/2 DIMENSION%lmplmd = (DIMENSION%lmd* (DIMENSION%lmd+3))/2 ... ...
 ... @@ -58,7 +58,7 @@ CONTAINS ... @@ -58,7 +58,7 @@ CONTAINS i(31)=input%gw ; i(32)=input%gw_neigd ; i(33)=hybrid%ewaldlambda ; i(34)=hybrid%lexp i(31)=input%gw ; i(32)=input%gw_neigd ; i(33)=hybrid%ewaldlambda ; i(34)=hybrid%lexp i(35)=hybrid%bands1 ; i(36)=input%maxiter ; i(37)=input%imix ; i(38)=banddos%orbCompAtom i(35)=hybrid%bands1 ; i(36)=input%maxiter ; i(37)=input%imix ; i(38)=banddos%orbCompAtom i(39)=input%kcrel;i(40)=banddos%s_cell_x;i(41)=banddos%s_cell_y;i(42)=banddos%s_cell_z; i(43)=sliceplot%iplot i(39)=input%kcrel;i(40)=banddos%s_cell_x;i(41)=banddos%s_cell_y;i(42)=banddos%s_cell_z; i(43)=sliceplot%iplot i(44)=atoms%nlotot;i(45)=dimension%neigd i(44)=atoms%nlotot;i(45)=dimension%nbasfcn r(1)=cell%omtil ; r(2)=cell%area ; r(3)=vacuum%delz ; r(4)=cell%z1 ; r(5)=input%alpha r(1)=cell%omtil ; r(2)=cell%area ; r(3)=vacuum%delz ; r(4)=cell%z1 ; r(5)=input%alpha r(6)=sliceplot%e1s ; r(7)=sliceplot%e2s ; r(8)=noco%theta; r(9)=noco%phi; r(10)=vacuum%tworkf r(6)=sliceplot%e1s ; r(7)=sliceplot%e2s ; r(8)=noco%theta; r(9)=noco%phi; r(10)=vacuum%tworkf ... @@ -95,7 +95,7 @@ CONTAINS ... @@ -95,7 +95,7 @@ CONTAINS atoms%ntype=i(3) ; banddos%orbCompAtom=i(38);banddos%s_cell_x=i(40);banddos%s_cell_y=i(41);banddos%s_cell_z=i(42) ;sliceplot%iplot=i(43) atoms%ntype=i(3) ; banddos%orbCompAtom=i(38);banddos%s_cell_x=i(40);banddos%s_cell_y=i(41);banddos%s_cell_z=i(42) ;sliceplot%iplot=i(43) input%coretail_lmax=i(2) ; input%kcrel=i(39) input%coretail_lmax=i(2) ; input%kcrel=i(39) stars%kimax=i(25);stars%kimax2=i(26) stars%kimax=i(25);stars%kimax2=i(26) atoms%nlotot=i(44);dimension%neigd=i(45) atoms%nlotot=i(44);dimension%nbasfcn=i(45) ! ! CALL MPI_BCAST(r,SIZE(r),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr) CALL MPI_BCAST(r,SIZE(r),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr) input%minDistance=r(29) ; obsolete%chng=r(30) input%minDistance=r(29) ; obsolete%chng=r(30) ... ...
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