Nicolas Bock

Los Alamos, NM 87544, USA
 

Managed Projects

FreeON

Claimed by Los Alamos National Lab Analyzed about 13 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 7 years since last commit

2 users on Open Hub

Inactive
0.0
 
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spammpack

Claimed by Los Alamos National Lab Analyzed about 21 hours ago

Sparse Approximate Matrix-Matrix Multiply Package

687K lines of code

0 current contributors

over 8 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 12 hours ago

A mini-app demonstrating the use of the spammpack library

287 lines of code

0 current contributors

over 9 years since last commit

1 users on Open Hub

Inactive
0.0
 
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basic matrix library

  Analyzed about 20 hours ago

The Basic Matrix Library (bml)

75K lines of code

10 current contributors

20 days since last commit

0 users on Open Hub

Low Activity
0.0
 
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qmd-progress

  Analyzed about 5 hours ago

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

30.4K lines of code

8 current contributors

11 days since last commit

0 users on Open Hub

Low Activity
0.0
 
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