tblite_solvation_cpcm_dd Module Reference

A modular implementation of COSMO using a domain decomposition linear scaling strategy. More...

Data Types
type	domain_decomposition
	Cosmo calculator. More...
type	domain_decomposition_input
	Quantities contained in control file. More...

Functions/Subroutines
subroutine, public	new_domain_decomposition (self, input, rvdw, wang, grid)
	Initialize data structure.
subroutine, public	ddupdate (self, xyz)
subroutine, public	prtsph (self, label, ncol, icol, x)
	Dump an array (nylm, ncol) or just a column.
subroutine, public	intrhs (self, iat, x, xlm)
	Integrate against spherical harmonics.
subroutine, public	wghpot (self, phi, g)
	Weigh potential at cavity points by characteristic function "ui".
pure subroutine, public	hsnorm (self, u, unorm)
	Compute H-norm.
pure subroutine, public	adjrhs (self, iat, xi, vlm, basloc, vplm, vcos, vsin)
	Compute.
pure subroutine, public	fdoka (self, iat, sigma, xi, basloc, dbsloc, vplm, vcos, vsin, fx)
	Compute the first part of <S, L^(x)X>
pure subroutine, public	fdokb (self, iat, sigma, xi, basloc, dbsloc, vplm, vcos, vsin, fx)
	Compute the the second part of <S, L^(x)X>
pure subroutine, public	fdoga (self, iat, xi, phi, fx)
	Compute the U^(x)\Phi contribution to <S, g^(x)>
pure subroutine, public	calcv (self, first, iat, pot, sigma, basloc, vplm, vcos, vsin)
	Auxiliary routine for COSMO action.
subroutine, public	jacobi_diis (self, n, lprint, diis_max, norm, tol, rhs, x, n_iter, ok, matvec, dm1vec, u_norm)
	Jacobi/DIIS solver.
subroutine, public	lx (self, n, x, y)
	Given a vector x, compute y = Lx, where L is the ddCOSMO matrix.
subroutine, public	lstarx (self, n, x, y)
	Given a vector x, compute y = L*x, where L* is the adjoint ddCOSMO matrix.
pure subroutine, public	ldm1x (self, n, x, y)
	Given a vector x, apply the inverse diagonal (block) of the L matrix:
real(wp) function, public	hnorm (self, n, x)
	Compute the h^-1/2 norm of the increment on each sphere, then take the.
subroutine, public	solve_cosmo_direct (self, cart, phi, glm, sigma, restart)
	Wrapper for the linear solvers for COSMO equation.
subroutine, public	solve_cosmo_adjoint (self, psi, sigma, restart, accuracy)
	Wrapper for the linear solvers for adjoint COSMO equation L^* sigma = Psi This routine performs the following operations :
subroutine, public	get_deriv (self, keps, phi, sigma, s, gradient)
	Sample driver for the calculation of the ddCOSMO gradient.
subroutine, public	get_zeta (self, keps, s, zeta)
	Compute.

Detailed Description

A modular implementation of COSMO using a domain decomposition linear scaling strategy.

Function/Subroutine Documentation

hsnorm()

pure subroutine, public tblite_solvation_cpcm_dd::hsnorm	(	type(domain_decomposition), intent(in)	self,
		real(wp), dimension(:), intent(in)	u,
		real(wp), intent(inout)	unorm )

Compute H-norm.

Parameters

[in]

u

[nylm]

jacobi_diis()

subroutine, public tblite_solvation_cpcm_dd::jacobi_diis	(	type(domain_decomposition), intent(in)	self,
		integer, intent(in)	n,
		integer, intent(in)	lprint,
		integer, intent(in)	diis_max,
		integer, intent(in)	norm,
		real(wp), intent(in)	tol,
		real(wp), dimension(:, :), intent(in)	rhs,
		real(wp), dimension(:, :), intent(inout), target, contiguous	x,
		integer, intent(inout)	n_iter,
		logical, intent(inout)	ok,
		procedure(lx)	matvec,
		procedure(ldm1x)	dm1vec,
		procedure(hnorm), optional	u_norm )

Jacobi/DIIS solver.

Parameters

[in]	self	Instance of the COSMO model
[in]	n	Integer, input, size of the matrix
[in]	diis_max	Integer, input, number of points to be used for diis extrapolation
[in]	norm	Integer, input, norm to be used to evaluate convergence
[in]	lprint	Integer, input, printing flag.
[in]	tol	Real, input, convergence criterion. if norm = 3, convergence is
[in]	rhs	Real, dimension(n), input, right-hand side of the linear system
[in,out]	x	Real, dimension(n). In input, a guess of the solution (can be zero).
[in,out]	n_iter	Integer, in input, the maximum number of iterations. In output,
[in,out]	ok	Logical, output, T if the solver converged, false otherwise.
	matvec	External, subroutine to compute the required matrix-vector multiplication
	dm1vec	External, subroutine to apply the inverse diagonal matrix to a vector.
	u_norm	External, optional function to compute the norm of a vector. Format: real(wp) function u_norm(n, x)

solve_cosmo_adjoint()

subroutine, public tblite_solvation_cpcm_dd::solve_cosmo_adjoint	(	type(domain_decomposition), intent(in)	self,
		real(wp), dimension(:, :), intent(in), contiguous	psi,
		real(wp), dimension(:, :), intent(inout), contiguous	sigma,
		logical, intent(in)	restart,
		real(wp), intent(in), optional	accuracy )

Wrapper for the linear solvers for adjoint COSMO equation L^* sigma = Psi This routine performs the following operations :

• allocates memory for the linear solvers
• computes a guess for the solution (using the inverse diagonal);
• calls the iterative solver;

  Parameters

  [in]	psi	The psi vector. it is used as a right-hand side
  [in,out]	sigma	The solution to the COSMO (adjoint) equations
  [in]	restart	Initial guess is provided on sigma
  [in]	accuracy	Overwrite accuracy

solve_cosmo_direct()

subroutine, public tblite_solvation_cpcm_dd::solve_cosmo_direct	(	type(domain_decomposition), intent(in)	self,
		logical, intent(in)	cart,
		real(wp), dimension(:), intent(in), contiguous	phi,
		real(wp), dimension(:, :), intent(in), contiguous	glm,
		real(wp), dimension(:, :), intent(inout), contiguous	sigma,
		logical, intent(in)	restart )

Wrapper for the linear solvers for COSMO equation.

Parameters

[in]	cart	true: the right-hand side for the COSMO has to be assembled
[in]	phi	Contains the potential at the external cavity points if cart is true.
[in]	glm	Contains the right-hand side for the COSMO equations if cart is false.
[in,out]	sigma	The solution to the COSMO (adjoint) equations
[in]	restart	Initial guess is provided on sigma

wghpot()

subroutine, public tblite_solvation_cpcm_dd::wghpot	(	type(domain_decomposition), intent(in)	self,
		real(wp), dimension(:), intent(in)	phi,
		real(wp), dimension(:, :), intent(out)	g )

Weigh potential at cavity points by characteristic function "ui".

Initialize