README

These files can be used for adding Chebyshev propagator in the RT-TDDFT module of the NWChem software. 


To set it up transfer all the files from the corresponding folders to the same folders in nwchem/src/nwdft/rt_tddft i.e

(i) Trnasfer rt_tddft_cs_prop.F from closedshell folder to nwchem/src/nwdft/rt_tddft/closedshell/

(ii) Trnasfer rt_tddft_os_prop.F from openshell folder to nwchem/src/nwdft/rt_tddft/openshell/ 

(iii) Trnasfer GNUmakefile prop_chebyshev_poly.F, prop_cheb.F from propagation folder to nwchem/src/nwdft/rt_tddft/propagation/

(iv) Transfer rt_tddft_input.F from input folder to nwchem/src/nwdft/rt_tddft/input/

(v) Transfer rt_tddft_header.F from header folder to nwchem/src/nwdft/rt_tddft/header 

(vi) Transfer matutils.F from header folder to nwchem/src/nwdft/rt_tddft/matutils

(vii) Compile again


To use Chebyshev propagator, use "Propagator Chebyshev" keyword in the rt_tddft section.


Please contact chemsghosh@gmail.com for any suggestions and questions.


# nwchem_rttdft_chebyshev