Nicolas Bock

Los Alamos, NM 87544, USA
 

Managed Projects

FreeON

Claimed by Los Alamos National Lab Analyzed about 11 hours ago

FreeON is an experimental, open source (GPL) suite of programs for linear scaling quantum chemistry. It is highly modular, and has been written from scratch for N-scaling SCF theory in Fortran95 and C. Platform independent I/O is supported with HDF5. FreeON should compile with most modern Linux ... [More] distributions and OS X. FreeON performs Hartree-Fock, pure Density Functional, and hybrid HF/DFT calculations (e.g. B3LYP) in a Cartesian-Gaussian LCAO basis. All algorithms are O(N) or O(N log N) for non-metallic systems. Periodic boundary conditions in 1, 2 and 3 dimensions have been implemented through the Lorentz field (Γ-point), and an internal coordinate geometry optimizer allows full (atom+cell) relaxation using analytic derivatives. Effective core potentials for energies and forces have been [Less]

992K lines of code

0 current contributors

over 8 years since last commit

2 users on Open Hub

Inactive
0.0
 
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spammpack

Claimed by Los Alamos National Lab Analyzed 1 day ago

Sparse Approximate Matrix-Matrix Multiply Package

687K lines of code

0 current contributors

almost 10 years since last commit

1 users on Open Hub

Inactive
0.0
 
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spamm-miniapp

Claimed by Los Alamos National Lab Analyzed about 10 hours ago

A mini-app demonstrating the use of the spammpack library

287 lines of code

0 current contributors

over 10 years since last commit

1 users on Open Hub

Inactive
0.0
 
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basic matrix library

  Analyzed 1 day ago

The Basic Matrix Library (bml)

75.2K lines of code

10 current contributors

2 days since last commit

0 users on Open Hub

Very Low Activity
0.0
 
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qmd-progress

  Analyzed about 3 hours ago

PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.

40.2K lines of code

8 current contributors

about 19 hours since last commit

0 users on Open Hub

Moderate Activity
0.0
 
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