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Álvaro Vázquez-Mayagoitia
Home
About Álvaro
eSources
Useful programs
Compiling Molden in Ubuntu
Dalton Installation in ALCF
Dalton2011 in BG/P XL compilers
NWChem stuff
vim cheatsheet
Notes on IBM BlueGene/Q
Xeon Phi KNL
compiling GAR2PED
Goals & Projects
Codes
ACESIII
BigDFT
DALTON/LSDALTON BlueGene/P/Q
FHI-AIMS
MADNESS
Adding DFT funtional libraries
Eigen3 in MADNESS (GNU and XL compilers)
Examples Intel LAPACK
Functions to port
test blas
Elemental - Parallel Eigensolvers in MADNESS
GeomOpt
madness-bgq
MolDFT (notes)
TAU, peftools & Madness
MPQC
NWChem
Anharmonic RAMAN spectra NWCHEM
Computing Resonant RAMAN Spectra by discreting GA-subgroups (multiparallel model)
DFT Functionals and Their Derivatives NWCHEM MADNESS
Electrostatic Potential in Gaussian94 Cube format generated with NWCHEM
Excitation energies and IP/EA with PT2 Correlation NWCHEM project
Generator of AIM Wavefunction files NWCHEM [WFN / WFX]
HPA NWChem
NWCHEM BGP
NWCHEM BGQ
NWChem in BG/P (IBM BlueGene P) in ALCF ANL
NWCHEM on BG/Q
prof_ga_diag
Weak Interactions NWCHEM
Qbox
Highlights & News
Links
Publications & presentations
Álvaro Vázquez-Mayagoitia
Home
About Álvaro
eSources
Useful programs
Compiling Molden in Ubuntu
Dalton Installation in ALCF
Dalton2011 in BG/P XL compilers
NWChem stuff
vim cheatsheet
Notes on IBM BlueGene/Q
Xeon Phi KNL
compiling GAR2PED
Goals & Projects
Codes
ACESIII
BigDFT
DALTON/LSDALTON BlueGene/P/Q
FHI-AIMS
MADNESS
Adding DFT funtional libraries
Eigen3 in MADNESS (GNU and XL compilers)
Examples Intel LAPACK
Functions to port
test blas
Elemental - Parallel Eigensolvers in MADNESS
GeomOpt
madness-bgq
MolDFT (notes)
TAU, peftools & Madness
MPQC
NWChem
Anharmonic RAMAN spectra NWCHEM
Computing Resonant RAMAN Spectra by discreting GA-subgroups (multiparallel model)
DFT Functionals and Their Derivatives NWCHEM MADNESS
Electrostatic Potential in Gaussian94 Cube format generated with NWCHEM
Excitation energies and IP/EA with PT2 Correlation NWCHEM project
Generator of AIM Wavefunction files NWCHEM [WFN / WFX]
HPA NWChem
NWCHEM BGP
NWCHEM BGQ
NWChem in BG/P (IBM BlueGene P) in ALCF ANL
NWCHEM on BG/Q
prof_ga_diag
Weak Interactions NWCHEM
Qbox
Highlights & News
Links
Publications & presentations
More
Home
About Álvaro
eSources
Useful programs
Compiling Molden in Ubuntu
Dalton Installation in ALCF
Dalton2011 in BG/P XL compilers
NWChem stuff
vim cheatsheet
Notes on IBM BlueGene/Q
Xeon Phi KNL
compiling GAR2PED
Goals & Projects
Codes
ACESIII
BigDFT
DALTON/LSDALTON BlueGene/P/Q
FHI-AIMS
MADNESS
Adding DFT funtional libraries
Eigen3 in MADNESS (GNU and XL compilers)
Examples Intel LAPACK
Functions to port
test blas
Elemental - Parallel Eigensolvers in MADNESS
GeomOpt
madness-bgq
MolDFT (notes)
TAU, peftools & Madness
MPQC
NWChem
Anharmonic RAMAN spectra NWCHEM
Computing Resonant RAMAN Spectra by discreting GA-subgroups (multiparallel model)
DFT Functionals and Their Derivatives NWCHEM MADNESS
Electrostatic Potential in Gaussian94 Cube format generated with NWCHEM
Excitation energies and IP/EA with PT2 Correlation NWCHEM project
Generator of AIM Wavefunction files NWCHEM [WFN / WFX]
HPA NWChem
NWCHEM BGP
NWCHEM BGQ
NWChem in BG/P (IBM BlueGene P) in ALCF ANL
NWCHEM on BG/Q
prof_ga_diag
Weak Interactions NWCHEM
Qbox
Highlights & News
Links
Publications & presentations
Anharmonic RAMAN spectra NWCHEM
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