diff --git a/Doc/INPUT_CP b/Doc/INPUT_CP index cb145f847..65e1d0ecd 100644 --- a/Doc/INPUT_CP +++ b/Doc/INPUT_CP @@ -783,7 +783,7 @@ nsteps INTEGER ( default = 20 ) tolw REAL ( default = 1.D-8 ) Convergence criterion for localization. -adapt LOGICAL ( default = .FALSE. ) +adapt LOGICAL ( default = .TRUE. ) Whether to adapt the damping parameter dynamically. calwf INTEGER ( default = 3 ) diff --git a/Doc/INPUT_WFDD b/Doc/INPUT_WFDD new file mode 100644 index 000000000..f240dc4bf --- /dev/null +++ b/Doc/INPUT_WFDD @@ -0,0 +1,64 @@ +!=========================================================================! +! README.WANNIER ! +! Author: Manu Sharma ! +! msharma@alumni.Princeton.EDU ! +!=========================================================================! +! INPUT FORMAT FOR WFDD.X ! +!=========================================================================! +! This code was originally written by Yudong Wu and later modified by ! +! Manu Sharma. This is intended to be a post-processing code and the ! +! search for the appropriate Unitary transformation can be done using not ! +! only damped-dynamics, but also Steepest descent and conjugate gradient ! +! algorithms. The advantage ! +! is that SD/CG can serve as benchmarks to make sure that the DD is ! +! converging to the correct values (in deciding the parameters Q and DT ! +! for the DD). The disadvantage is that SD/CG schemes are slower than ! +! the DD. It is useful however, before using DD in production runs, to ! +! make sure that the parameters (Q and DT) give the same answer as the SD ! +! or CG. This code requires as input, the overlap matrix. This can be ! +! calculated from the CP code by setting CALWF to 2 in the &WANNIER ! +! namelist (The defaukt value is 3, for Wannier dynamics. This option ! +! outputs the overlap matrix to unit 38, and wfdd.x reads it from the same! +! file. ! +! In addition to that, you need an input file of the following form. ! +! ! +! ! +! 1 0.3 0.5 100 10 CGORDD WFDT MAXWFDT NIT NSD ! +! 1500 5.0 0.3 .true. 100 1.0d-8 Q DT FRIC ADAPT NSTEPS TOLW ! +! .true. RESTART ! +! ! +! CGORDD : Whether to do SD/CG optimization of damped dynamics ! +! Can take the values 1 or 2. 1 means SD/CG and 2 means DD ! +! WFDT : Used when GCORDD=1. This is the step length you take in the ! +! direction of steepest descent. ! +! MAXWFDT: Used when CGORDD=1. This is the maximum step length you take ! +! in the direction if steepest descent. if WFDT or MAXWFDT are ! +! large, the calculation will not converge. The code uses the ! +! parabolic approximation to estimate the appropriate step length! +! and if it is less than WFDT, then WFDT is taken as the step ! +! length and if more than MAXWFDT then MAXWFDT is taken as the ! +! Step length. ! +! NIT : Used when CGORDD=1. This is the maxumum number of iterations ! +! to do. ! +! NSD : Used whdn CGORDD=1. This is the number of Steepest descent ! +! steps to do. If NSD = NIT then it is a pure SD optimization ! +! If NSD < NIT, then the code first does NSD Steepest descent ! +! steps and then NIT-NSD Conjugate gradient steps. ! +! RESTART: Use this option to continue a SD/CG/DD optimization. This ! +! option reads the Unitray transform from fort.39, written at the! +! end of the last run and continues from there. ! +! ! +! The other are used for the Damped dynamics and are defined ! +! in the INPUT_CP file in the Doc/ directory under NAMELIST &WANNIER. ! +! ! +! The program may be compiled by make wfdd.x and then run as follows ! +! ./wfdd.x < [input-filename] > [output-filename] & ! +! The output file will contain the inverse spread (which is the functional! +! that is actually maximized in the code rather than minimizing the ! +! spread) at each step of the optimization. ! +! ! +! Manu Sharma ! +! February 14th,2006 ! +!=========================================================================! +! COPYRIGHT MANU SHARMA/YUDONG WU/NICOLA MARZARI/ROBERTO CAR ! +!=========================================================================! diff --git a/Doc/refman.tex b/Doc/refman.tex index 3b4926418..8a0a0c52e 100644 --- a/Doc/refman.tex +++ b/Doc/refman.tex @@ -30,7 +30,7 @@ \subsection{Who should read this guide (and who should {\em write} it)} -The intended audience of this guide is everybody who wants to: +The audience of this guide is everybody who wants to: \begin{itemize} \item know how Quantum-ESPRESSO works, including its internals \item modify/customize/add/extend/improve/clean up Quantum-ESPRESSO