ddx_gradients Module Reference

Core routines and parameters specific to gradients. More...

Functions/Subroutines
subroutine	contract_grad_l (params, constants, isph, sigma, xi, basloc, dbsloc, vplm, vcos, vsin, fx)
	Compute the gradients of the ddCOSMO matrix. More...
subroutine	contract_gradi_lik (params, constants, isph, sigma, xi, basloc, dbsloc, vplm, vcos, vsin, fx)
	Contribution to the gradients of the ddCOSMO matrix. More...
subroutine	contract_gradi_lji (params, constants, isph, sigma, xi, basloc, dbsloc, vplm, vcos, vsin, fx)
	Contribution to the gradients of the ddCOSMO matrix. More...
subroutine	contract_grad_u (params, constants, isph, xi, phi, fx)
	Gradient of the characteristic function U. More...
subroutine	contract_grad_b (params, constants, isph, Xe, Xadj_e, force)
	Subroutine to compute contraction of B matrix. More...
subroutine	contract_grad_c (params, constants, workspace, Xr, Xe, Xadj_r_sgrid, Xadj_e_sgrid, Xadj_r, Xadj_e, force, diff_re, ddx_error)
	Subroutine to compute contraction of C matrix. More...
subroutine	contract_grad_f (params, constants, workspace, sol_adj, sol_sgrid, gradpsi, normal_hessian_cav, force, state, ddx_error)
	Subroutine to compute contraction of F0. More...
subroutine	contract_gradi_bik (params, constants, isph, Xe, Xadj_e, force)
	Subroutine to compute K^A counterpart for the HSP equation. Similar to contract_gradi_Lik. More...
subroutine	contract_gradi_bji (params, constants, isph, Xe, Xadj_e, force)
	Subroutine to compute K^A+K^C counterpart for the HSP equation. Similar to contract_gradi_Lji. More...
subroutine	contract_grad_c_worker1 (params, constants, workspace, Xadj_r_sgrid, Xadj_e_sgrid, diff_re, force, ddx_error)
	Subroutine to calculate the third derivative term in C1_C2 matrix, namely the derivative of PU_i. More...
subroutine	contract_grad_c_worker2 (params, constants, workspace, Xr, Xe, Xadj_r_sgrid, Xadj_e_sgrid, Xadj_r, Xadj_e, force, diff_re, ddx_error)
	Subroutine to compute the derivative of U_i(x_in) and \bf{k}^j_l0(x_in)Y^j_l0m0(x_in) More...
subroutine	contract_grad_f_worker1 (params, constants, workspace, sol_adj, sol_sgrid, gradpsi, force, ddx_error)
	Subroutine to compute the derivative of U_i(x_in) and \bf{k}^j_l0(x_in)Y^j_l0m0(x_in) in F0. More...
subroutine	contract_grad_f_worker2 (params, constants, gradpsi, normal_hessian_cav, force, state, ddx_error)
subroutine	gradr_sph (params, constants, isph, vplm, vcos, vsin, basloc, dbsloc, g, ygrid, fx)
	Sphere contribution to the ddPCM matrix gradient using N^2 code. More...
subroutine	gradr_fmm (params, constants, workspace, g, ygrid, fx)
	Compute the ddPCM matrix gradient using FMMS (2 matvecs) More...
subroutine	gradr (params, constants, workspace, g, ygrid, fx)
	Gradient of the ddPCM matrix. More...
subroutine	gradr_dense (params, constants, workspace, g, ygrid, fx)
	Gradient of the ddPCM matrix using N^2 code. More...
subroutine	zeta_grad (params, constants, state, e_cav, forces)
	Force term: interaction of the external electric field with the zeta intermediate. This routine is called by the gradients of ddCOSMO ddPCM and ddLPB. More...

Detailed Description

Core routines and parameters specific to gradients.

Copyright

(c) 2020-2021 RWTH Aachen. All rights reserved.

ddX software

Version

1.0.0

Author

Abhinav Jha

Date

2022-04-01

Function/Subroutine Documentation

contract_grad_l()

subroutine ddx_gradients::contract_grad_l	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		integer, intent(in)	isph,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	sigma,
		real(dp), dimension(params % ngrid, params % nsph), intent(in)	xi,
		real(dp), dimension(constants % nbasis), intent(inout)	basloc,
		real(dp), dimension(3, constants % nbasis), intent(inout)	dbsloc,
		real(dp), dimension(constants % nbasis), intent(inout)	vplm,
		real(dp), dimension(params % lmax+1), intent(inout)	vcos,
		real(dp), dimension(params % lmax+1), intent(inout)	vsin,
		real(dp), dimension(3), intent(inout)	fx
	)

Compute the gradients of the ddCOSMO matrix.

Definition at line 18 of file ddx_gradients.f90.

contract_gradi_lik()

subroutine ddx_gradients::contract_gradi_lik	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		integer, intent(in)	isph,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	sigma,
		real(dp), dimension(params % ngrid), intent(in)	xi,
		real(dp), dimension(constants % nbasis), intent(inout)	basloc,
		real(dp), dimension(3, constants % nbasis), intent(inout)	dbsloc,
		real(dp), dimension(constants % nbasis), intent(inout)	vplm,
		real(dp), dimension(params % lmax+1), intent(inout)	vcos,
		real(dp), dimension(params % lmax+1), intent(inout)	vsin,
		real(dp), dimension(3), intent(inout)	fx
	)

Contribution to the gradients of the ddCOSMO matrix.

Definition at line 35 of file ddx_gradients.f90.

contract_gradi_lji()

subroutine ddx_gradients::contract_gradi_lji	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		integer, intent(in)	isph,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	sigma,
		real(dp), dimension(params % ngrid, params % nsph), intent(in)	xi,
		real(dp), dimension(constants % nbasis), intent(inout)	basloc,
		real(dp), dimension(3, constants % nbasis), intent(inout)	dbsloc,
		real(dp), dimension(constants % nbasis), intent(inout)	vplm,
		real(dp), dimension(params % lmax+1), intent(inout)	vcos,
		real(dp), dimension(params % lmax+1), intent(inout)	vsin,
		real(dp), dimension(3), intent(inout)	fx
	)

Contribution to the gradients of the ddCOSMO matrix.

Definition at line 103 of file ddx_gradients.f90.

contract_grad_u()

subroutine ddx_gradients::contract_grad_u	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		integer, intent(in)	isph,
		real(dp), dimension(params % ngrid, params % nsph), intent(in)	xi,
		real(dp), dimension(params % ngrid, params % nsph), intent(in)	phi,
		real(dp), dimension(3), intent(inout)	fx
	)

Gradient of the characteristic function U.

Definition at line 210 of file ddx_gradients.f90.

contract_grad_b()

subroutine ddx_gradients::contract_grad_b	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		integer, intent(in)	isph,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	Xe,
		real(dp), dimension(params % ngrid, params % nsph), intent(in)	Xadj_e,
		real(dp), dimension(3), intent(inout)	force
	)

Subroutine to compute contraction of B matrix.

Parameters

[in]	params	: Input parameter file
[in]	constants	: Input constants file
[in]	isph	: Index of sphere
[in]	Xe	: Solution vector Xe
[in]	Xadj_e	: Adjoint solution on evaluated on grid points Xadj_e_sgrid
[out]	force	: Force of adjoint part

Definition at line 253 of file ddx_gradients.f90.

contract_grad_c()

subroutine ddx_gradients::contract_grad_c	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		type(ddx_workspace_type), intent(inout)	workspace,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	Xr,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	Xe,
		real(dp), dimension(params % ngrid, params % nsph), intent(in)	Xadj_r_sgrid,
		real(dp), dimension(params % ngrid, params % nsph), intent(in)	Xadj_e_sgrid,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	Xadj_r,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	Xadj_e,
		real(dp), dimension(3, params % nsph), intent(inout)	force,
		real(dp), dimension(constants % nbasis, params % nsph), intent(out)	diff_re,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Subroutine to compute contraction of C matrix.

Parameters

[in]	params	: Input parameter file
[in]	constants	: Input constants file
[in]	workspace	: Input workspace
[in]	Xr	: Solution of the Laplace problem
[in]	Xe	: Solution of the HSP problem
[in]	Xadj_r_sgrid	: Solution of the Adjoint Laplace problem evaluated at the grid
[in]	Xadj_e_sgrid	: Solution of the Adjoint HSP problem evaluated at the grid
[in]	Xadj_r	: Adjoint solution of the Laplace problem
[in]	Xadj_e	: Adjoint solution of the HSP problem
[in,out]	force	: Force
[out]	diff_re	: epsilon_1/epsilon_2 * l'/r_j[Xr]_jl'm' (i'_l'(r_j)/i_l'(r_j))[Xe]_jl'm'
[in,out]	ddx_error	ddX error

Definition at line 284 of file ddx_gradients.f90.

contract_grad_f()

subroutine ddx_gradients::contract_grad_f	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		type(ddx_workspace_type), intent(inout)	workspace,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	sol_adj,
		real(dp), dimension(params % ngrid, params % nsph), intent(in)	sol_sgrid,
		real(dp), dimension(3, constants % ncav), intent(in)	gradpsi,
		real(dp), dimension(3, constants % ncav), intent(in)	normal_hessian_cav,
		real(dp), dimension(3, params % nsph), intent(inout)	force,
		type(ddx_state_type), intent(inout)	state,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Subroutine to compute contraction of F0.

Parameters

[in]	params	: Input parameter file
[in]	constants	: Input constants file
[in]	workspace	: Input workspace
[in]	sol_sgrid	: Solution of the Adjoint problem evaluated at the grid
[in]	sol_adj	: Adjoint solution
[in]	normal_hessian_cav	: Normal of the Hessian evaluated at cavity points
[in]	icav_g	: Index of outside cavity point
[out]	force	: Force
[in,out]	ddx_error	ddX error

Definition at line 325 of file ddx_gradients.f90.

contract_gradi_bik()

subroutine ddx_gradients::contract_gradi_bik	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		integer, intent(in)	isph,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	Xe,
		real(dp), dimension(params % ngrid), intent(in)	Xadj_e,
		real(dp), dimension(3), intent(inout)	force
	)

Subroutine to compute K^A counterpart for the HSP equation. Similar to contract_gradi_Lik.

Parameters

[in]	params	: Input parameter file
[in]	constants	: Input constants file
[in]	isph	: Index of sphere
[in]	Xe	: Solution vector Xe
[in]	Xadj_e	: Adjoint solution on evaluated on grid points Xadj_e_sgrid
[out]	force	: Force

Definition at line 364 of file ddx_gradients.f90.

contract_gradi_bji()

subroutine ddx_gradients::contract_gradi_bji	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		integer, intent(in)	isph,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	Xe,
		real(dp), dimension(params % ngrid, params % nsph), intent(in)	Xadj_e,
		real(dp), dimension(3), intent(inout)	force
	)

Subroutine to compute K^A+K^C counterpart for the HSP equation. Similar to contract_gradi_Lji.

Parameters

[in]	params	: Input parameter file
[in]	constants	: Input constants file
[in]	workspace	: Input workspace
[in]	isph	: Index of sphere
[in]	Xe	: Solution vector Xe
[in]	Xadj_e	: Adjoint solution on evaluated on grid points Xadj_e_sgrid
[out]	force	: Force of adjoint part

Definition at line 452 of file ddx_gradients.f90.

contract_grad_c_worker1()

subroutine ddx_gradients::contract_grad_c_worker1	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		type(ddx_workspace_type), intent(inout)	workspace,
		real(dp), dimension(params % ngrid, params % nsph), intent(in)	Xadj_r_sgrid,
		real(dp), dimension(params % ngrid, params % nsph), intent(in)	Xadj_e_sgrid,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	diff_re,
		real(dp), dimension(3, params % nsph), intent(inout)	force,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Subroutine to calculate the third derivative term in C1_C2 matrix, namely the derivative of PU_i.

Parameters

[in]	params	: Input parameter file
[in]	constants	: Input constants file
[in]	workspace	: Input workspace
[in]	Xadj_r_sgrid	: Adjoint Laplace solution evaluated at grid point
[in]	Xadj_e_sgrid	: Adjoint HSP solution evaluated at grid point
[in]	diff_re	: l'/r_j[Xr]_jl'm' -(i'_l'(r_j)/i_l'(r_j))[Xe]_jl'm'
[out]	force	: Force
[in,out]	ddx_error	ddX error

Definition at line 588 of file ddx_gradients.f90.

contract_grad_c_worker2()

subroutine ddx_gradients::contract_grad_c_worker2	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		type(ddx_workspace_type), intent(inout)	workspace,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	Xr,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	Xe,
		real(dp), dimension(params % ngrid, params % nsph), intent(in)	Xadj_r_sgrid,
		real(dp), dimension(params % ngrid, params % nsph), intent(in)	Xadj_e_sgrid,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	Xadj_r,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	Xadj_e,
		real(dp), dimension(3, params % nsph), intent(inout)	force,
		real(dp), dimension(constants % nbasis, params % nsph), intent(out)	diff_re,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Subroutine to compute the derivative of U_i(x_in) and \bf{k}^j_l0(x_in)Y^j_l0m0(x_in)

contract_grad_C_worker2 : Force Derivative of U_i^e(x_in), k_l0, and Y_l0m0

Parameters

[in]	params	: Input parameter file
[in]	constants	: Input constants file
[in]	workspace	: Input workspace
[in]	ksph	: Derivative with respect to x_k
[in]	Xr	: Solution of the Laplace problem
[in]	Xe	: Solution of the HSP problem
[in]	Xadj_r_sgrid	: Solution of the Adjoint Laplace problem evaluated at the grid
[in]	Xadj_e_sgrid	: Solution of the Adjoint HSP problem evaluated at the grid
[in]	Xadj_r	: Adjoint solution of the Laplace problem
[in]	Xadj_e	: Adjoint solution of the HSP problem
[in,out]	force	: Force
[out]	diff_re	: epsilon_1/epsilon_2 * l'/r_j[Xr]_jl'm' (i'_l'(r_j)/i_l'(r_j))[Xe]_jl'm'
[in,out]	ddx_error	ddX error

Definition at line 869 of file ddx_gradients.f90.

contract_grad_f_worker1()

subroutine ddx_gradients::contract_grad_f_worker1	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		type(ddx_workspace_type), intent(inout)	workspace,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	sol_adj,
		real(dp), dimension(params % ngrid, params % nsph), intent(in)	sol_sgrid,
		real(dp), dimension(3, constants % ncav), intent(in)	gradpsi,
		real(dp), dimension(3, params % nsph), intent(inout)	force,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Subroutine to compute the derivative of U_i(x_in) and \bf{k}^j_l0(x_in)Y^j_l0m0(x_in) in F0.

contract_grad_f_worker1 : Force Derivative of U_i^e(x_in), k_l0, and Y_l0m0 in F0

Parameters

[in]	params	: Input parameter file
[in]	constants	: Input constants file
[in]	workspace	: Input workspace
[in]	ksph	: Derivative with respect to x_k
[in]	sol_sgrid	: Solution of the Adjoint problem evaluated at the grid
[in]	sol_adj	: Adjoint solution
[in]	gradpsi	: Gradient of Psi_0
[in,out]	force	: Force
[in,out]	ddx_error	ddX error

Definition at line 1242 of file ddx_gradients.f90.

contract_grad_f_worker2()

subroutine ddx_gradients::contract_grad_f_worker2	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension(3, constants % ncav), intent(in)	gradpsi,
		real(dp), dimension(3, constants % ncav), intent(in)	normal_hessian_cav,
		real(dp), dimension(3, params % nsph), intent(inout)	force,
		type(ddx_state_type), intent(inout)	state,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Definition at line 1581 of file ddx_gradients.f90.

gradr_sph()

subroutine ddx_gradients::gradr_sph	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		integer, intent(in)	isph,
		real(dp), dimension(constants % nbasis), intent(inout)	vplm,
		real(dp), dimension(params % lmax+1), intent(inout)	vcos,
		real(dp), dimension(params % lmax+1), intent(inout)	vsin,
		real(dp), dimension(constants % nbasis), intent(inout)	basloc,
		real(dp), dimension(3, constants % nbasis), intent(inout)	dbsloc,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	g,
		real(dp), dimension(params % ngrid, params % nsph), intent(in)	ygrid,
		real(dp), dimension(3), intent(inout)	fx
	)

Sphere contribution to the ddPCM matrix gradient using N^2 code.

Definition at line 1636 of file ddx_gradients.f90.

gradr_fmm()

subroutine ddx_gradients::gradr_fmm	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		type(ddx_workspace_type), intent(inout)	workspace,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	g,
		real(dp), dimension(params % ngrid, params % nsph), intent(in)	ygrid,
		real(dp), dimension(3, params % nsph), intent(out)	fx
	)

Compute the ddPCM matrix gradient using FMMS (2 matvecs)

Definition at line 1941 of file ddx_gradients.f90.

gradr()

subroutine ddx_gradients::gradr	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		type(ddx_workspace_type), intent(inout)	workspace,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	g,
		real(dp), dimension(params % ngrid, params % nsph), intent(in)	ygrid,
		real(dp), dimension(3, params % nsph), intent(out)	fx
	)

Gradient of the ddPCM matrix.

Definition at line 2174 of file ddx_gradients.f90.

gradr_dense()

subroutine ddx_gradients::gradr_dense	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		type(ddx_workspace_type), intent(inout)	workspace,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	g,
		real(dp), dimension(params % ngrid, params % nsph), intent(in)	ygrid,
		real(dp), dimension(3, params % nsph), intent(out)	fx
	)

Gradient of the ddPCM matrix using N^2 code.

Definition at line 2194 of file ddx_gradients.f90.

zeta_grad()

subroutine ddx_gradients::zeta_grad	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		type(ddx_state_type), intent(inout)	state,
		real(dp), dimension(3, constants % ncav), intent(in)	e_cav,
		real(dp), dimension(3, params % nsph), intent(inout)	forces
	)

Force term: interaction of the external electric field with the zeta intermediate. This routine is called by the gradients of ddCOSMO ddPCM and ddLPB.

Definition at line 2219 of file ddx_gradients.f90.