Extension module to support QM/MM computations by using a dual grid interpolation scheme between the small box (QM) and large box (MM) scheme. More...

Classes
class	CP_LargeSP_RhoGSpacePlane
	The Large Sparse RhoG is where we interface with NAMD in QMMM for the large grid. More...

class	CP_LargeSP_RhoRealSpacePlane
	The Large Sparse RhoR is where we interpolate dense RhoR onto the large grid for QMMM. More...

Functions
	CP_LargeSP_RhoGSpacePlane::CP_LargeSP_RhoGSpacePlane (UberCollection)
	This class (array) accepts the real space densities from all the Rho_Gs. More...

void	CP_LargeSP_RhoGSpacePlane::init ()
	post constructor initialization More...

void	CP_LargeSP_RhoGSpacePlane::pup (PUP::er &)
	Pup my variables for migration.

void	CP_LargeSP_RhoGSpacePlane::acceptLSPRhoR ()
	Data comes from LargeSP_RhoReal once an algorithm step. More...

void	CP_LargeSP_RhoGSpacePlane::acceptMDSg ()
	Data comes from MD once an algorithm step. More...

	CP_LargeSP_RhoRealSpacePlane::CP_LargeSP_RhoRealSpacePlane (UberCollection)
	This class (array) accepts the real space densities from all the Rho_Reals. More...

void	CP_LargeSP_RhoRealSpacePlane::init ()
	post constructor initialization More...

void	CP_LargeSP_RhoRealSpacePlane::pup (PUP::er &)
	Pup my variables for migration.

void	CP_LargeSP_RhoRealSpacePlane::acceptRhoR ()
	Data comes from Rho_Real once an algorithm step. More...

void	CP_LargeSP_RhoRealSpacePlane::acceptLSPRhoG ()
	Data comes from LSP_RhoG once an algorithm step. More...

Detailed Description

Extension module to support QM/MM computations by using a dual grid interpolation scheme between the small box (QM) and large box (MM) scheme.

This is the description of the "life" of a CP_LargeSP_RhoGSpacePlane object.

At the start of the program, the constructor CP_LargeSP_RhoGSpacePlane() is called.

CP_LargeSP_RhoGSpacePlanes receive the FFT transpose from CP_LargeSP_RhoRealSpacePlane. They then receive S(g) from the large box MD code (NAMD) and combine that with the charge grid to compute the QM force contribution. The QM force contribution is then returned to the MD code (using a ckcallback?). Finally, the grid is FFT transposed back to CP_LargeSP_RhoRealSpacePlane.