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Getting Started
User Guide
API Documentation
Developer Guide
MolSSI
GitHub
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MDI Standard
Simulation Control and Node Management
@
@COORDS
@DEFAULT
@FORCES
@INIT_MC
@INIT_MD
@INIT_OPTG
@PRE-FORCES
EXIT
Data Exchange
CDENSITY
CELL
CELL_DISPL
CHARGES
CLATTICE
COORDS
CPOTENTIAL
DENSITY
DIMENSIONS
ELECT_MULT
ELEMENTS
ENERGY
FORCES
KE
KE_ELEC
KE_NUC
LABELS
LATTICE
LATTICE_FORCES
MASSES
MONKHORST-PACK_NPOINTS
MONKHORST-PACK_SHIFT
NATOMS
NDENSITY
NLATTICE
NPOTENTIAL
PE
PE_ELEC
PE_NUC
POTENTIAL
SPIN_POLARIZATION
STRESS
TOTCHARGE
VELOCITES
Information
NAME
VERSION
MDI Standard by Tag
DFT (3)
MONKHORST-PACK_NPOINTS
MONKHORST-PACK_SHIFT
SPIN_POLARIZATION
Gas Phase Quantum Mechanics (2)
CLATTICE
NLATTICE
Molecular Dynamics (1)
@INIT_MD
Monte Carlo (1)
@INIT_MC
Plane Wave DFT (3)
MONKHORST-PACK_NPOINTS
MONKHORST-PACK_SHIFT
SPIN_POLARIZATION
Quantum Mechanics (9)
CDENSITY
CLATTICE
DENSITY
ELECT_MULT
MONKHORST-PACK_NPOINTS
MONKHORST-PACK_SHIFT
NLATTICE
NPOTENTIAL
SPIN_POLARIZATION
C++ API
API Documentation
API Documentation
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MDI Standard
C++ API
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