quick update lappy

README.md

@@ -61,6 +61,8 @@ New version of the code featuring
 Bulk AlP self-consistent field calculation and band structure plot. 
 
 ```
+using ThreeBodyTB
+
 #define crystal 
 c = makecrys([0 2.8 2.8 ; 2.8 0.0 2.8; 2.8 2.8 0.0], [0 0 0; 0.25 0.25 0.25], [:Al, :P])
 

docs/src/POSCAR_alp

@@ -1,8 +1,8 @@
 AlP
 1.0
-2.6 2.6 0
-2.6 0 2.6 
 0 2.6 2.6
+2.6 0 2.6 
+2.6 2.6 0
 Al P
 1 1
 Direct

docs/src/core.md

@@ -12,13 +12,18 @@ scf_energy_force_stress
 relax_structure
 read_tb_crys
 write_tb_crys
+get_symmetry
+get_standard_crys
 ```
 
 ## Plotting
 
 ```@docs
 plot_bandstr
+plot_bandstr_sym
+plot_bandstr_dos
 dos
+dos_realspace
 plot_compare_dft
 plot_compare_tb
 band_summary
@@ -30,6 +35,6 @@ band_summary
 set_units
 Hk
 calc_bands
-calc_tb_fast
+set_bin_dirs
 ```
 

docs/src/every.md

@@ -140,6 +140,23 @@ Modules = [ThreeBodyTB.SCF]
 Modules = [ThreeBodyTB.Utility]
 ```
 
+## Symmetry
 
+```@autodocs
+Modules = [ThreeBodyTB.Symmetry]
+```
+
+## Classical
 
+-experimental
+```@autodocs
+Modules = [ThreeBodyTB.Classical]
+```
+
+## ClassicalFit
+
+-experimental
+```@autodocs
+Modules = [ThreeBodyTB.ClassicalFit]
+```
 

docs/src/index.md

@@ -21,6 +21,15 @@ ThreeBodyTB.jl is a package for tight-binding, written in [Julia](https://julial
 - Includes self-consistent treatment of long-range Coulomb interaction.
 - Plotting based on interface of [Plots.jl](http://docs.juliaplots.org/latest/)
 
+### New features
+
+- Larger and better tested set of coefficients
+- Coefficients for three-atom interactions for thousands of common combinations
+- Magnetism (set `nspin=2` in `scf_energy` and similar functions)
+- Charged unit cells
+- Sparse matrix implementation of many key functions
+- Improved performance
+
 ## User's guide
 
 ```@contents

docs/src/structs.md

@@ -4,5 +4,8 @@
 ```@docs
 crystal
 tb
+tb_sparse
 tb_crys
+tb_crys_dense
+tb_crys_sparse
 ```

docs/src/ug_run.md

@@ -76,6 +76,26 @@ savefig("alp_dos.png"); #hide
 
 Project onto orbitals instead with `proj_type=:orbs`
 
+### Symmetry-enabled plotting
+
+Plot bandstructure path with symmetry:
+```
+plot_bandstr_sym(tbc_alp, kpath=kpath, names=knames, npts=100, proj_orbs=[:s], proj_types=["Al"], do_display=false);
+savefig("alp3.png"); #hide
+```
+
+![AlP plot 3](alp3.png)
+
+Plot bandstructure with DOS:
+```
+plot_bandstr_dos(tbc_alp, kpath=kpath, names=knames, npts=100, proj_orbs=[:s], proj_types=["Al"], do_display=false);
+savefig("alp4.png"); #hide
+```
+
+![AlP plot 4](alp4.png)
+
+
+
 ## **Calculate force / stress**
 
 With [`scf_energy_force_stress`](@ref)
@@ -114,4 +134,15 @@ Energy is lower, stress is near zero, forces are zero by symmetry in Zinc Blende
 
 Force/Stress defaults are eV/Ang and eV/Ang^3.
 
+## **Magnetic calculations**
+
+Set `nspin=2`, default is ferromagnetic.
+
+```@example 1
+c_hatom = makecrys([10.0 0 0; 0 10.0 0; 0  0 10.0], [0 0 0], [:H])
+en, tbc, flag = scf_energy(c_hatom, nspin=2)
+plot_bandstr(tbc, do_display=false)
+savefig("h_bands.png"); #hide
+```
+![H atom bands](h_bands.png)