************* DIMENSION PARAMETERS *************************************************
@ -1. -1. -1. -1. 10. Length_ref Density_ref Temp Dielec_ref VEXT_MAX
************* MESH PARAMETERS *************************************************
@ 3 Ndim
@ 11.5 11.5 11.5 size_x(idim): idim=1,Ndim
@ .25 .25 .25 Esize_x(idim): idim=1,Ndim
@ 0 0 Type_bc(x0,: left, right) (-1=none, 0=rho_bulk, 1=pbc, 2=ref)
@ 0 0 Type_bc(x1,: down, up) (-1=none, 0=rho_bulk, 1=pbc, 2=ref)
@ 0 0 Type_bc(x2,: back, front) (-1=none, 0=rho_bulk, 1=pbc, 2=ref)
************ FUNCTIONAL SWITCHES *********************************************
@ 1 Type_func (-1=No HS functional, 0=Rosen1, 1=Rosen2, 2=LDA, 3=GHRM, 4=GVDWM)
@ 0 Type_attr (-1=No attractions, 0=strict MF, 1=B2, 2=B2 ions & strict mf solvent)
@ -1 Type_coul (-1=No coulomb, 0=strict MF, 1=include 2nd order corrections)
@ -1 Type_poly (-1=No polymer, 0-3 different polymer formulations)
@ 0 Lcompare_fastram
************** SURFACE PARAMETERS **********************************************
@ 1 10 1 1 0 Nwall_types Nwall Nlink Lauto_center Lauto_size
@ 0 0 0 0 0 0 0 0 0 Xtest_reflect_TF[ilink=0,Nlink][idim=0,Ndim]
@ 3 3 Surf_type[iwall_type] ; iwall_type=0,Nwall_types
(0 = smooth uniform planar wall of infinite extent,
1 = finite length smooth wall,
2 = bumpy_wall
3 = spheres(3D) or cylinders(2D) as colloids
4 = cylinders (3D) (to compare w/ #3 in 2D)
5 = a cylindrical pore (2D) spherical cavity (3D),
6 = spheres or cylinders as atoms
(uses Sigma_w rather than WallParam to define size).
7 = finite length cylin/slit pores in 3D/2D
8 = finite length conical pores in 3D/2D
9 = periodic function superimposed on cylinder model
10 = randomly placed colloidal cylinders (2D) or spheres (3D)
@ 0 0 Orientation[iwall_type]:iwall_type=1,Nwall_type
(0=normal perpendicular to left/right surfaces - 2D/3D
1=normal perpendicular to top/bottom surfaces - 2D/3D
2=normal perpendicular to front/back surfaces - 3D only
applicable to Surface_type = 0,1,2
surfaces 6,7: indicate long axis of pores.
@ 0.5 0.5 WallParam[iwall_type], iwall_type=1,Nwall_type
if surf_type=0: enter wall thickness
if surf_type=1: enter wall length in x0 direction
if surf_type=2,3,4,5,6,8 : enter the radius of the feature
of interest (bumps, cylinders, spheres, cyl.pores).
if shape_surf = 7: enter left(LBB)-radius of cone
@ 0. 0. WallParm2[iwall_type]: iwall_type=1,Nwall_type
if surf_type=1 : enter wall length in x1 direction
if surf_type=6 : enter length in Orientation direction
if surf_type=7 : enter right(RTF)-radius of cone
if surf_type=8 : enter thickness of wall.
@ 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. WallParm3[iwall_type]: iwall_type=1,Nwall_type
if surf_type=1 enter wall length in x2 direction
if surf_type=7: enter length in Orientation direction
************** WALL-FLUID AND WALL-WALL INTERACTION TYPE PARAMETERS **********************
**************
@ 6 Type of neutral surface-fluid interactions (param. Ipot_wf_n[iwall_type])
(0=No_wall-fluid interaction,
1=pure exclusion / Hard_wall interactions,
2=LJ9_3 interactions,
3=HARD_EXP : hard wall + exponential
4=stepped 9_3 (for 2D or 3D problems),
5=LJ12_6 integrated interactions,
6=LJ_ATOMIC: atomic surfaces with LJ12-6 wf interactions,
@ -2 Type of wall-wall interactions::Ipot_ww_n[iwall_type][jwall_type]
(-2 : set all array to 0
-1 : set all array to 1
0 : No interactions
1 : Compute interactions of atom centers LJ+COULOMB)
************** FLUID INTERACTION PARAMETERS ************************************
@ 1 1 Ncomp Mixing Rule Type (0=L-B Rules, 1=manual input)
@ 1. Mass[i] i=1,Ncomp
@ 0. . Charge[i] i=1,Ncomp
@ 0. Pol[i] i=1,Ncomp (bulk polarizeability)
@ 1. 1. Sigma_ff[i][j], [0][1]...[0][Ncomp];
@ 1. 1. Eps_ff[i][j]
@ 2. Cut_ff[i][j]
@ 1. Bond_ff[i][j]
@ 1. 1. Rho_w[i] [i=0,Nwall_type]
@ 1. 1. 1. 1. Sigma_ww[i][j] [i=0,Nwall_type-1][j=0,Nwall_type-1]
@ 1. 1. 1. 1. Eps_ww[i][j]
@ 2. 2. 2. 2. Cut_ww[i][j]
@ 1.0 1.0 Sigma_wf[i][j] [i=0,Ncomp-1][j=0,Nwall_type-1]
@ 1. 1. Eps_wf[i][j]
@ 2. 2. Cut_wf[i][j]
*Note for polymers: --- treat each segment (or block) TYPE as a distinct
component in this section (& MIX section below).
=> 1 for homopolymer, 2 for diblock or ABA triblock, 3 for ABC triblock
3 for diblock with solvent, etc.
************* POLYMER INPUT PARAMETERS ****************************************
@ 0 Npol_comp: Number of (co)polymer components
@ 2 Nblock[pol_number]: Number of blocks in each copolymer
@ 8 8 block[pol_number][iblock]: Number of segments in each block
@ 0 1 block_type[iblock_tot]: Segment types in each block (start w/0, must not skip)
@ poly_file poly_file: File containing polymer connectivity
@ 1 1.0 crf8.8_0.7 NCr_files Crfac Cr_file: c(r) filename
@ 0.333 0.667 Cr_break[i=0;NCr_files-2]
@ 1.0 Cr_rad: c(r) radius (units of sigma)
@ 0.9814 Gauss_a: Aspect ratio ( gauss bl/sigma)
************** SEMI-PERMEABLE SURFACE PARAMETERS *******************************
@ -2 Lsemiperm[iwall_type][icomp]; [0][0],[0][1],...[0][Ncomp][1][0]...
@ 0. Vext_membrane[iwall_type][icomp]; [0][0],[0][1],...[0][Ncomp][1][0]...
*Note for polymers: --- see note above. Again replace Ncomp with Nblock_tot.
************** STATE POINT PARAMETERS ******************************************
@ .7 Rho_b[Icomp], Icomp = 1,Ncomp (or Npol_comp for polymers)
*Note for polymers:
Rho_b is indexed Npol_comp rather than Nblock_tot. The code automatically
converts to the density of the different polymer segments.
For example: For an ABC triblock in solvent you enter Rho_b[0],Rho_b[1]
corresponding to the polymer density and the solvent density. The
code converts them to Rho_b'[0-2] based on the first value, and Rho_b'[3]
based on the second entry.
*************** CHARGED SURFACE BOUNDARY CONDITIONS ***************************
@ 0 0 Type_bc_elec[iwall_type]: 0=neutral surface,
1=const potential,
2=const surface charge,
3=atomic charges
@ 0 Nlocal_charge # of local charges on surfaces
not necessarily on every atom of a given type. Or
to approximate a local charge on a non-atomic surface.
(-1 indicates linear profile of point charges between
two point aligned with principle axes. !!!)
@ 0. Charge_loc[i]: i=0-Nlocal_charge-1 : Value of charge
@ 0.
@ 0.0 0.0 0. Charge_x[i][idim] : position of charge
@ 0 0 Charge_type_atoms Charge_type_local
point charge=0 : smeared charge over sigma=1 : background charge=2
for either Type_elec=3 or Nlocal_charge !=0.
************** DIELECTRIC CONSTANTS ************************************
@ 0 Type_dielec
(0 = all the same; 1 = fluid/walls different;
2 = bulk fluid/wall fluid/pore fluid;
3 = constant in walls; varies with density in fluid !)
@ 1.0 1.0 Dielec (bulk fluid); Dielec (pore_fluid);
distance from wall for "pore fluid"
@ 1. 1. 0.03 0.03 Dielec_wall[i] i=1,Nwall_type
************* STEADY STATE BOUNDARY CONDITIONS ********************************
@ 0 Lsteady_state
@ 2 0 7.0 Grad_dim direction of gradient (0=x, 1=y, 2=z), L1D_bc, X_1D_bc
@ 0.25 x_const_mu (on both sides of domain).
@ 0 1 Geom_Flag; (0=unit area;1=cyl pore;2=vary pore) Nseg (# pore segments)
@ 2.5 0.75 4. Radius_L, Radius_R, Length
@ .02 .02 Rho_b_Left[Icomp] B.C. on left or bottom or back
@ .02 .02 Rho_b_Right[Icomp] B.C. on right or top or front
@ 4.67e-7 1.e-8 4.e-6 4.e-7 D_coef[icomp] Diffusion Coefficients per component (cm^2/sec)
@ 0.0 5.0 Elec_pot_L, Elec_pot_R B.C. on elec. potential lbb and rtf
@ 0.0 0.0 -0.05 -0.035 Velocity
************** STARTUP CONTROL PARAMETERS ********************************
@ -2 Iliq_vap (-2=no coex -1=none,1=W-V, 2=W-L, 3=L-V profiles)
LJ wetting output
@ -3 0 Iguess
-3: Constant Bulk Density
-2: Constant liquid coexistence density
-1: Constant vapor coexistence density
0: rho_bulk*exp(-Vext/kT)
1: rho_liq*exp(-Vext/kT)
2: rho_vap*exp(-Vext/kT)
3: step function profile
4: chopped profile: to rho_bulk
5: chopped profile: to rho_liq
6: chopped profile: to rho_vap
7: chopped profile: to rho_step
8: linear profile (for diffusion cases)
@ 0 Nsteps
@ 0 Orientation[istep]
@ 0.0 Xstart_step[istep]
@ 0.0 Xend_step[istep]
@ 0.0 Rho_step[icomp][istep]
@ 0 Restart (0=no, 1=yes, 2=yes, but w/ step function, 3=yes for
densities but not elec.pot or chem.pot.)
(if 1 : densww.dat must exist)
@ 1000. Rho_max maximum density allowed from restart file
************* OUTPUT FORMAT PARAMETERS ****************************************
*************************************************************
**** set how you would like all of the output to print ******
*************************************************************
@ 0 0 0 0 Lper_area Lcount_reflect Lprint_gofr Lprint_pmf
@ 0 Print_rho_type (0= all output in dft_dens.dat,
1= each run gets a different file)
@ 0 0 Print_rho_switch Print_mesh_switch:
switches to determine how output will look in dft_force file
rho: (0 - all densities, 1=p/po, 2=kappa, 3=all betamu)
mesh: (0=surface separations, 1=wall positions)
@ 2 IWRITE (0=MINIMAL 1=DENSITY_PROF 2=NO_SCREEN 3=VERBOSE)
*********** COARSENING SWITCHES ************************************************
@ 2 Nzone (Coarsens Mesh/Jacobian by factor of 2)
@ 0.00 Rmax_zone[Nzone-1] [0.0 for complete coarsening]
@ 2 Coarsen Residual ? (0=NO, 1=YES)
@ 0 0.1 Coarser_jac; Esize_jacobian
0 =Jac. zones are the same as resid zones.
1 =coarsen finest Jacobian zone by fac of 2
2 =coarsen all but coarsest zone by fac of 2
3 =use coarsest zone everywhere
4 =use 2nd coarsest zone in all but coarsest zone
5 =use Esize_jacobian for all Jacobian integrals
@ 0 100. Ljac_cut Jac_threshold
@ 0 Matrix_fill_flag
0= Exact Jacobian,
1= Jac_Save1 (only rhobar2 and rhobar 3)
2= Jac_Save2 (rhobar 2,3 exact: rhobar 0,1 estimated)
3= Enumerated rhobar equations (all of them)
4= Enumerated rhobar equations (no vector terms)
************ NONLINEAR SOLVER PARAMETERS *************************************
@ 30 Maximum # of Newton Iterations
@ 1.0e-4 1.0e-6 0.1 Relative and Absolute convergence tolerances
@ 0 Load balance switch (0=linear,1=box,2=weights,3=timings)
************ LINEAR SOLVER PARAMETERS ****************************************
@ 0 50 Solver (0=gmres, 1=cg, 2=tfqmr, 3=cg2, 4=bicgstab) AZ_kspace
@ 1 Scaling (0=row_sum, 1=Jacobi, 2=symrow_sum, -1=none)
@ 0 1.5 Preconditioner (0=ilu, 1=Jacobi, 2=symGS, 3=LSpoly3, -1=none)
@ 100 1.e-3 Max iterations and Convergence Tolerance for Linear Solver
************* MESH CONTINUATION PARAMETERS ************************************
Here you enter information for mesh continuation.
All other types are handled by LOCA
@ 1 N_runs
@ -.125 0.0 0.0 Del_1[idim=0;Ndim] How much to change parameter.
@ 0 0 Plane_new_nodes Pos_new_nodes
(0=yz,1=xz,2=xy) (-1=lbb,0=center,1=rtf)
@ -1. 0. Guess_range[0,1]
Guess_range[0] is the surf separation to stop using 100% Rho_b
Guess_range[1] is the surf separation to start using 100% X_old
************ LOCA CONTINUATION LIBRARY PARAMETERS ****************************
@ -1 Continuation Method (-1=None; 0,1,2=0th, 1st, arc-length
3=Spinodal (Turning Point); 4=Binodal (Phase Eq))
@ 2 1.0 Continuation parameter : Scale_fac (for CONT_SCALE cases only)
CONT_TEMP 1 /* State Parameters */
CONT_RHO_0 2
CONT_RHO_ALL 3
CONT_LOG_RHO_0 4
CONT_LOG_RHO_ALL 5
CONT_SCALE_RHO 6
CONT_EPSW_0 7 /* Wall-Wall Energy Params */
CONT_EPSW_ALL 8
CONT_SCALE_EPSW 9
CONT_EPSWF00 10 /* Wall-Fluid Energy Params */
CONT_EPSWF_ALL_0 11
CONT_SCALE_EPSWF 12
CONT_EPSFF_00 13 /* Fluid-Fluid Energy Params */
CONT_EPSFF_ALL 14
CONT_SCALE_EPSFF 15
CONT_SCALE_CHG 16 /* Charged surface params */
@ 1.e-7 Parameter initial step size
@ 1 0.25 N Steps, Step Control Aggressiveness (0.0 = constant step)
@ 2 Second parameter for Spinodal and Binoadal Calculations (Same list).
************* END OF INPUT FILE ************************************************
