Activity for Sergey Chulkov
-
Sergey Chulkov committed [r18584]
Fix TDDFPT oscillator strengths and print them in scientific format
-
Abort with a meaningful message in case of int_8 overflow during ERI's compression
-
Fix the ADMM correction term in TDDFPT
-
TDDFPT oscillator strengths based on Berry phase formula
-
NEGF: contact-specific temperature, correct shift and scale factors
-
Initial Maximum Overlap Method
-
Reduce the number of suppressed convention violations.
-
NEGF: reference Hartree potential
-
Optimised cfm library
-
Use non-blocking MPI to redistribute complex ScaLAPACK matrices
-
NEGF: use matrices from bulk calculation, correct integration limits
-
Avoid direct fftw3 calls
-
fixing failed compilation
-
fixing coding conventions & failed compilation
-
Non-equilibrium Green's Functions method
-
Fix hanging when TDDFT restart file does not exist
-
TDDFPT: distributed excitation analysis; remove...
-
Fix uninitialised variables
-
Fix procedure interface
-
Improve performance and scalability of the TDDF...
-
Fix a missed subroutine call
-
TDDFPT: Reduce the number of synchronisation po...
-
Rename an input constant
-
TDDFPT: Compute oscillator strengths using dipo...
-
More regression tests for the Maximum Overlap M...
-
TDDFPT: do not explicitly call PDGEMR2D, use cp...
-
Explicit interface for PDGEMR2D (fixing coding ...
-
TDDFPT: compute excited states in parallel
-
Settable plane wave cutoff for TDDFPT
-
Read and write tddfpt restart files
-
Adjust tolerance
-
ADMM support for TDDFPT
1
