def __init__(self, scf_method, **kwargs):
""" Initialize an MDIEngine object for communication with MDI
Arguments:
scf_method: Method used when calculating energies or gradients
"""
# Method used when the SCF command is received
self.scf_method = scf_method
# Additional arguments for energy, gradient, or optimization calculations
self.kwargs = kwargs
# Molecule all MDI operations are performed on
input_molecule = kwargs.pop('molecule',
psi4.core.get_active_molecule())
self.molecule = input_molecule.clone()
psi4.core.set_active_molecule(self.molecule)
# Most recent SCF energy
self.energy = 0.0
# Variables used when MDI sets a lattice of point charges
self.nlattice = 0 # number of lattice point charges
self.clattice = [] # list of lattice coordinates
self.lattice = [] # list of lattice charges
self.lattice_field = psi4.QMMM() # Psi4 chargefield
# MPI variables
self.mpi_world = None
self.world_rank = 0
# Flag for if a lattice of point charges has been set
self.set_lattice = False
# Get correct intra-code MPI communicator
if use_mpi4py:
self.mpi_world = MDI_MPI_get_world_comm()
self.world_rank = self.mpi_world.Get_rank()
# Psi4 does not currently support multiple MPI ranks
if self.mpi_world.Get_size() != 1:
MPI.COMM_WORLD.Abort()
# Accept a communicator to the driver code
self.comm = MDI_Accept_Communicator()
# Ensure that the molecule is using c1 symmetry
self.molecule.reset_point_group('c1')
self.molecule.fix_orientation(True)
self.molecule.fix_com(True)
self.molecule.reinterpret_coordentry(False)
self.molecule.update_geometry()
# Flag to stop listening for MDI commands
self.stop_listening = False
# Dictionary of all supported MDI commands
self.commands = {
"<NATOMS": self.send_natoms,
"<COORDS": self.send_coords,
"<CHARGES": self.send_charges,
"<ELEMENTS": self.send_elements,
"<MASSES": self.send_masses,
"<ENERGY": self.send_energy,
"<FORCES": self.send_forces,
">COORDS": self.recv_coords,
">NLATTICE": self.recv_nlattice,
">CLATTICE": self.recv_clattice,
">LATTICE": self.recv_lattice,
">MASSES": self.recv_masses,
"SCF": self.run_scf,
"<DIMENSIONS": self.send_dimensions,
"<TOTCHARGE": self.send_total_charge,
">TOTCHARGE": self.recv_total_charge,
"<ELEC_MULT": self.send_multiplicity,
">ELEC_MULT": self.recv_multiplicity,
"EXIT": self.exit
}
# Register all the supported commands
MDI_Register_Node("@DEFAULT")
for command in self.commands.keys():
MDI_Register_Command("@DEFAULT", command)
def __init__(
self,
mdi_options: str,
program: str,
molecule,
model,
keywords,
raise_error: bool = False,
local_options: Optional[Dict[str, Any]] = None,
):
"""Initialize an MDIServer object for communication with MDI
Parameters
----------
mdi_options: str
Options used during MDI initialization.
program : str
The program to execute the input with.
molecule
The initial state of the molecule.
model
The simulation model to use.
keywords
Program-specific keywords.
raise_error : bool, optional
Determines if compute should raise an error or not.
local_options : Optional[Dict[str, Any]], optional
A dictionary of local configuration options
"""
if not use_mdi:
raise Exception(
"Trying to run as an MDI engine, but the MDI Library was not found"
)
if MDI_MAJOR_VERSION < 1:
raise Exception(
"QCEngine requires version 1.0.0 or higher of the MDI Library")
# Confirm that the MDI library has been located
which_import(
"mdi",
raise_error=True,
raise_msg="Please install via 'conda install pymdi -c conda-forge'"
)
# Initialize MDI
MDI_Init(mdi_options)
# Input variables
self.molecule = molecule
self.model = model
self.keywords = keywords
self.program = program
self.raise_error = raise_error
self.local_options = local_options
# The MDI interface does not currently support multiple fragments
if len(self.molecule.fragments) != 1:
raise Exception(
"The MDI interface does not support multiple fragments")
# Molecule charge and multiplicity
self.total_charge = self.molecule.molecular_charge
self.multiplicity = self.molecule.molecular_multiplicity
# Flag to track whether the latest molecule specification has been validated
self.molecule_validated = True
# Output of most recent compute call
self.compute_return = None
# MPI variables
self.mpi_world = None
self.world_rank = 0
# Get correct intra-code MPI communicator
if use_mpi4py:
self.mpi_world = MDI_MPI_get_world_comm()
self.world_rank = self.mpi_world.Get_rank()
# QCEngine does not currently support multiple MPI ranks
if self.mpi_world.Get_size() != 1:
MPI.COMM_WORLD.Abort()
# Flag to stop listening for MDI commands
self.stop_listening = False
# Dictionary of all supported MDI commands
self.commands = {
"<@": self.send_node,
"<NATOMS": self.send_natoms,
"<COORDS": self.send_coords,
"<ENERGY": self.send_energy,
"<FORCES": self.send_forces,
">COORDS": self.recv_coords,
"SCF": self.run_energy,
"<ELEMENTS": self.send_elements,
">ELEMENTS": self.recv_elements,
"<MASSES": self.send_masses,
">MASSES": self.recv_masses,
"<TOTCHARGE": self.send_total_charge,
">TOTCHARGE": self.recv_total_charge,
"<ELEC_MULT": self.send_multiplicity,
">ELEC_MULT": self.recv_multiplicity,
"EXIT": self.stop,
}
# Register the @DEFAULT node
MDI_Register_Node("@DEFAULT")
# Register all supported commands
for c in self.commands.keys():
MDI_Register_Command("@DEFAULT", c)
# Set the current node
self.current_node = "@DEFAULT"
# Accept a communicator to the driver code
self.comm = MDI_Accept_Communicator()