ddx_constants::ddx_constants_type Type Reference

Container for precomputed constants. More...

Public Attributes
integer	nbasis
	Number modeling spherical harmonics per sphere. More...
integer	n
	Total number of modeling degrees of freedom. This is equal to nsph*nbasis. More...
integer	dmax
	Maximal degree of used real normalized spherical harmonics. For example, if FMM is used, its M2L operation requires computing spherical harmonics of all degrees up to pm+pl. If force=1 then this parameter might be increased by 1 because certain implementations of analytical gradients might rely on spherical harmonics of +1 degree. More...
integer	nscales
	Total number of used real spherical harmonics and a size of vscales. More...
real(dp), dimension(:), allocatable	vscales
	Scales of real normalized spherical harmonics of degree up to dmax. This array has a dimension (nscales). More...
real(dp), dimension(:), allocatable	v4pi2lp1
	Array of values 4pi/(2l+1), dimension is (dmax+1). Referenced only if fmm=1, but allocated and computed in any case. More...
real(dp), dimension(:), allocatable	vscales_rel
	Relative scales of real normalized spherical harmonics. Each values is multiplied by a corresponding 4pi/(2l+1). Dimension of this array is (nscales). Referenced only if fmm=1, but allocated and computed in any case. More...
integer	nfact
	Number of precomputed square roots of factorials. Just like with dmax parameter, number of used factorials is either 2*lmax+1 or 2*(pm+pl)+1 depending on whether FMM is used or not. More...
real(dp), dimension(:), allocatable	vfact
	Array of square roots of factorials of a dimension (nfact). More...
real(dp), dimension(:), allocatable	vcnk
	Array of square roots of combinatorial numbers C_n^k. Dimension of this array is ((2*dmax+1)*(dmax+1)). Allocated, computed and referenced only if fmm=1 or if force=1. More...
real(dp), dimension(:, :, :), allocatable	m2l_ztranslate_coef
	Array of common M2L coefficients for any OZ translation. This array has a dimension (pm+1, pl+1, pl+1). Allocated, computed and referenced only if fmm=1. More...
real(dp), dimension(:, :, :), allocatable	m2l_ztranslate_adj_coef
	Array of common M2L coefficients for any adjoint OZ translation. Dimension of this array is (pl+1, pl+1, pm+1). It is allocated, computed and referenced only if fmm=1. More...
real(dp), dimension(:, :), allocatable	cgrid
	Coordinates of Lebedev quadrature points of a dimension (3, ngrid). More...
real(dp), dimension(:), allocatable	wgrid
	Weights of Lebedev quadrature points of a dimension (ngrid). More...
integer	vgrid_dmax
	Maximal degree of spherical harmonics evaluated at Lebedev grid points. Although we use spherical harmonics of degree up to dmax, only spherical harmonics of degree up to lmax and pl are evaluated at Lebedev grid points. In the case force=1 this degrees might be increased by 1 depending on implementation of gradients. More...
integer	vgrid_nbasis
	Number of spherical harmonics evaluated at Lebedev grid points. More...
real(dp), dimension(:, :), allocatable	vgrid
	Values of spherical harmonics at Lebedev grid points. Dimensions of this array are (vgrid_nbasis, ngrid) More...
real(dp), dimension(:, :), allocatable	vwgrid
	Weighted values of spherical harmonics at Lebedev grid points. vwgrid(:, igrid) = vgrid(:, igrid) * wgrid(igrid) Dimension of this array is (vgrid_nbasis, ngrid). More...
real(dp), dimension(:, :), allocatable	vgrid2
	Values of L2P/M2P at grid points. Dimension is (vgrid_nbasis, ngrid). More...
integer	lmax0
	LPB value max of lmax and 6. More...
integer	nbasis0
	LPB value max of nbasis and 49. More...
real(dp), dimension(:, :, :), allocatable	pchi
	LPB matrix, Eq. (87) from [QSM19.SISC]. Dimension is (nbasis, nbasis0, nsph) More...
real(dp), dimension(:, :), allocatable	c_ik
	LPB value (i'_l0(r_j)/i_l0(r_j)-k'_l0(r_j)/k_l0(r_j))^{-1}. Dimension is ??? More...
real(dp), dimension(:, :), allocatable	si_ri
	LPB Bessel function of the first kind. Dimension is (dmax+1, nsph). More...
real(dp), dimension(:, :), allocatable	di_ri
	LPB Derivative of Bessel function of the first kind. Dimension is (dmax+1, nsph). More...
real(dp), dimension(:, :), allocatable	sk_ri
	LPB Bessel function of the second kind. Dimension is (lmax+2, nsph). More...
real(dp), dimension(:, :), allocatable	dk_ri
	LPB Derivative Bessel function of the second kind. Dimension is (lmax+2, nsph). More...
real(dp), dimension(:, :), allocatable	termimat
	LPB value i'_l(r_j)/i_l(r_j). Dimension is (lmax, nsph). More...
real(dp), dimension(:,:,:), allocatable	b
	LPB B matrix for doing incore BX product. More...
real(dp), dimension(:,:,:), allocatable	l
	ddCOSMO L matrix fo doing incore LX product More...
integer	nngmax
	Upper limit on a number of neighbours per sphere. This value is just an upper bound that is not guaranteed to be the actual maximum. More...
integer, dimension(:), allocatable	inl
	List of intersecting spheres in a CSR format. Dimension is (nsph+1). More...
integer, dimension(:), allocatable	nl
	List of intersecting spheres in a CSR format. Dimension is (nsph*nngmax). More...
integer, dimension(:), allocatable	itrnl
	transpose list of intersecting spheres More...
real(dp), dimension(:, :), allocatable	fi
	Values of a characteristic function f at all grid points of all spheres. Dimension is (ngrid, npsh). More...
real(dp), dimension(:, :), allocatable	ui
	Values of a characteristic function U at all grid points of all spheres. Dimension is (ngrid, nsph). More...
real(dp), dimension(:), allocatable	ui_cav
	Values of a characteristic function U at cavity points. Dimension is (ncav). More...
real(dp), dimension(:, :, :), allocatable	zi
	Derivative of the characteristic function U at all grid points of all spheres. Dimension is (3, ngrid, nsph). More...
integer	ncav
	Number of external Lebedev grid points on a molecular surface. More...
integer, dimension(:), allocatable	ncav_sph
	Number of external Lebedev grid points on each sphere. More...
real(dp), dimension(:, :), allocatable	ccav
	Coordinates of external Lebedev grid points. Dimension is (3, ncav). More...
integer, dimension(:), allocatable	icav_ia
	Row indexes in CSR format of all cavity points. Dimension is (nsph+1). More...
integer, dimension(:), allocatable	icav_ja
	Column indexes in CSR format of all cavity points. Dimension is (ncav). More...
real(dp), dimension(:, :, :), allocatable	rx_prc
	Preconditioner for an operator R_eps. Allocated and computed only for the PCM model (model=3). Dimension is (nbasis, nbasis, nsph). More...
integer, dimension(:), allocatable	order
	Reordering of spheres for better locality. This array has a dimension (nsph) and is allocated/used only if fmm=1. More...
integer	nclusters
	Number of clusters. Defined only if fmm=1. More...
integer, dimension(:, :), allocatable	cluster
	The first and the last spheres of each node. Dimension of this array is (2, nclusters) and it is allocated/used only if fmm=1. More...
integer, dimension(:, :), allocatable	children
	Children of each cluster. Dimension is (2, nclusters). Allocated and used only if fmm=1. More...
integer, dimension(:), allocatable	parent
	Parent of each cluster. Dimension is (nclusters). Allocated and used only if fmm=1. More...
real(dp), dimension(:, :), allocatable	cnode
	Center of bounding sphere of each cluster. Dimension is (3, nclusters). This array is allocated and used only if fmm=1. More...
real(dp), dimension(:), allocatable	rnode
	Radius of bounding sphere of each cluster. Dimension is (nclusters). This array is allocated and used only if fmm=1. More...
integer, dimension(:), allocatable	snode
	Which leaf node contains only given input sphere. Dimension is (nsph). This array is allocated and used only if fmm=1. More...
real(dp), dimension(:, :), allocatable	sk_rnode
	Bessel function for bounding sphere of each cluster. Dimension is (pm, nclusters). This array is allocated and used only if fmm=1. More...
real(dp), dimension(:, :), allocatable	si_rnode
	Bessel function for bounding sphere of each cluster. Dimension is (pm, nclusters). This array is allocated and used only if fmm=1. More...
integer	nnfar
	Total number of far admissible pairs. Defined only if fmm=1. More...
integer	nnnear
	Total number of near admissible pairs. Defined only if fmm=1. More...
integer, dimension(:), allocatable	nfar
	Number of admissible far pairs for each node. Dimension is (nclusters). This array is allocated and used only if fmm=1. More...
integer, dimension(:), allocatable	nnear
	Number of admissible near pairs for each node. Dimension is (nclusters). This array is allocated and used only if fmm=1. More...
integer, dimension(:), allocatable	far
	Arrays of admissible far pairs. Dimension is (nnfar). This array is allocated and used only if fmm=1. More...
integer, dimension(:), allocatable	near
	Arrays of admissible near pairs. Dimension is (nnnear). This array is allocated and used only if fmm=1. More...
integer, dimension(:), allocatable	sfar
	Index of the first element of array of all admissible far pairs stored in the array far. Dimension is (nclusters+1). This array is allocated and used only if fmm=1. More...
integer, dimension(:), allocatable	snear
	Index of the first element of array of all admissible near pairs stored in the array near. Dimension is (nclusters+1). This array is allocated and used only if fmm=1. More...
integer	nnear_m2p
	Number of near-field M2P interactions with cavity points. Defined only if fmm=1. More...
integer	m2p_lmax
	Maximal degree of near-field M2P spherical harmonics. Defined only if fmm=1. More...
integer	m2p_nbasis
	Number of spherical harmonics used for near-field M2P. Defined only if fmm=1. More...
integer	grad_nbasis
	Number of spherical harmonics of degree up to lmax+1 used for computation of forces (gradients). Allocated and used only if fmm=1. More...
real(dp)	inner_tol
	Inner tolerance for microiterations done when using ddLPB. More...
logical	dodiag
	Whether the diagonal of the matrices has to be used in the mvp for ddCOSMO, ddPCM or inner ddLPB iterations. More...

Detailed Description

Container for precomputed constants.

Definition at line 28 of file ddx_constants.f90.

Member Data Documentation

nbasis

integer ddx_constants::ddx_constants_type::nbasis

Number modeling spherical harmonics per sphere.

Definition at line 30 of file ddx_constants.f90.

n

integer ddx_constants::ddx_constants_type::n

Total number of modeling degrees of freedom. This is equal to nsph*nbasis.

Definition at line 33 of file ddx_constants.f90.

dmax

integer ddx_constants::ddx_constants_type::dmax

Maximal degree of used real normalized spherical harmonics. For example, if FMM is used, its M2L operation requires computing spherical harmonics of all degrees up to pm+pl. If force=1 then this parameter might be increased by 1 because certain implementations of analytical gradients might rely on spherical harmonics of +1 degree.

Definition at line 40 of file ddx_constants.f90.

nscales

integer ddx_constants::ddx_constants_type::nscales

Total number of used real spherical harmonics and a size of vscales.

Definition at line 42 of file ddx_constants.f90.

vscales

real(dp), dimension(:), allocatable ddx_constants::ddx_constants_type::vscales

Scales of real normalized spherical harmonics of degree up to dmax. This array has a dimension (nscales).

Definition at line 45 of file ddx_constants.f90.

v4pi2lp1

real(dp), dimension(:), allocatable ddx_constants::ddx_constants_type::v4pi2lp1

Array of values 4pi/(2l+1), dimension is (dmax+1). Referenced only if fmm=1, but allocated and computed in any case.

Definition at line 48 of file ddx_constants.f90.

vscales_rel

real(dp), dimension(:), allocatable ddx_constants::ddx_constants_type::vscales_rel

Relative scales of real normalized spherical harmonics. Each values is multiplied by a corresponding 4pi/(2l+1). Dimension of this array is (nscales). Referenced only if fmm=1, but allocated and computed in any case.

Definition at line 53 of file ddx_constants.f90.

nfact

integer ddx_constants::ddx_constants_type::nfact

Number of precomputed square roots of factorials. Just like with dmax parameter, number of used factorials is either 2*lmax+1 or 2*(pm+pl)+1 depending on whether FMM is used or not.

Definition at line 57 of file ddx_constants.f90.

vfact

real(dp), dimension(:), allocatable ddx_constants::ddx_constants_type::vfact

Array of square roots of factorials of a dimension (nfact).

Definition at line 59 of file ddx_constants.f90.

vcnk

real(dp), dimension(:), allocatable ddx_constants::ddx_constants_type::vcnk

Array of square roots of combinatorial numbers C_n^k. Dimension of this array is ((2*dmax+1)*(dmax+1)). Allocated, computed and referenced only if fmm=1 or if force=1.

Definition at line 63 of file ddx_constants.f90.

m2l_ztranslate_coef

real(dp), dimension(:, :, :), allocatable ddx_constants::ddx_constants_type::m2l_ztranslate_coef

Array of common M2L coefficients for any OZ translation. This array has a dimension (pm+1, pl+1, pl+1). Allocated, computed and referenced only if fmm=1.

Definition at line 67 of file ddx_constants.f90.

m2l_ztranslate_adj_coef

real(dp), dimension(:, :, :), allocatable ddx_constants::ddx_constants_type::m2l_ztranslate_adj_coef

Array of common M2L coefficients for any adjoint OZ translation. Dimension of this array is (pl+1, pl+1, pm+1). It is allocated, computed and referenced only if fmm=1.

Definition at line 71 of file ddx_constants.f90.

cgrid

real(dp), dimension(:, :), allocatable ddx_constants::ddx_constants_type::cgrid

Coordinates of Lebedev quadrature points of a dimension (3, ngrid).

Definition at line 73 of file ddx_constants.f90.

wgrid

real(dp), dimension(:), allocatable ddx_constants::ddx_constants_type::wgrid

Weights of Lebedev quadrature points of a dimension (ngrid).

Definition at line 75 of file ddx_constants.f90.

vgrid_dmax

integer ddx_constants::ddx_constants_type::vgrid_dmax

Maximal degree of spherical harmonics evaluated at Lebedev grid points. Although we use spherical harmonics of degree up to dmax, only spherical harmonics of degree up to lmax and pl are evaluated at Lebedev grid points. In the case force=1 this degrees might be increased by 1 depending on implementation of gradients.

Definition at line 81 of file ddx_constants.f90.

vgrid_nbasis

integer ddx_constants::ddx_constants_type::vgrid_nbasis

Number of spherical harmonics evaluated at Lebedev grid points.

Definition at line 83 of file ddx_constants.f90.

vgrid

real(dp), dimension(:, :), allocatable ddx_constants::ddx_constants_type::vgrid

Values of spherical harmonics at Lebedev grid points. Dimensions of this array are (vgrid_nbasis, ngrid)

Definition at line 86 of file ddx_constants.f90.

vwgrid

real(dp), dimension(:, :), allocatable ddx_constants::ddx_constants_type::vwgrid

Weighted values of spherical harmonics at Lebedev grid points. vwgrid(:, igrid) = vgrid(:, igrid) * wgrid(igrid) Dimension of this array is (vgrid_nbasis, ngrid).

Definition at line 90 of file ddx_constants.f90.

vgrid2

real(dp), dimension(:, :), allocatable ddx_constants::ddx_constants_type::vgrid2

Values of L2P/M2P at grid points. Dimension is (vgrid_nbasis, ngrid).

Definition at line 92 of file ddx_constants.f90.

lmax0

integer ddx_constants::ddx_constants_type::lmax0

LPB value max of lmax and 6.

Definition at line 94 of file ddx_constants.f90.

nbasis0

integer ddx_constants::ddx_constants_type::nbasis0

LPB value max of nbasis and 49.

Definition at line 96 of file ddx_constants.f90.

pchi

real(dp), dimension(:, :, :), allocatable ddx_constants::ddx_constants_type::pchi

LPB matrix, Eq. (87) from [QSM19.SISC]. Dimension is (nbasis, nbasis0, nsph)

Definition at line 99 of file ddx_constants.f90.

c_ik

real(dp), dimension(:, :), allocatable ddx_constants::ddx_constants_type::c_ik

LPB value (i'_l0(r_j)/i_l0(r_j)-k'_l0(r_j)/k_l0(r_j))^{-1}. Dimension is ???

Definition at line 102 of file ddx_constants.f90.

si_ri

real(dp), dimension(:, :), allocatable ddx_constants::ddx_constants_type::si_ri

LPB Bessel function of the first kind. Dimension is (dmax+1, nsph).

Definition at line 104 of file ddx_constants.f90.

di_ri

real(dp), dimension(:, :), allocatable ddx_constants::ddx_constants_type::di_ri

LPB Derivative of Bessel function of the first kind. Dimension is (dmax+1, nsph).

Definition at line 107 of file ddx_constants.f90.

sk_ri

real(dp), dimension(:, :), allocatable ddx_constants::ddx_constants_type::sk_ri

LPB Bessel function of the second kind. Dimension is (lmax+2, nsph).

Definition at line 109 of file ddx_constants.f90.

dk_ri

real(dp), dimension(:, :), allocatable ddx_constants::ddx_constants_type::dk_ri

LPB Derivative Bessel function of the second kind. Dimension is (lmax+2, nsph).

Definition at line 112 of file ddx_constants.f90.

termimat

real(dp), dimension(:, :), allocatable ddx_constants::ddx_constants_type::termimat

LPB value i'_l(r_j)/i_l(r_j). Dimension is (lmax, nsph).

Definition at line 114 of file ddx_constants.f90.

b

real(dp), dimension(:,:,:), allocatable ddx_constants::ddx_constants_type::b

LPB B matrix for doing incore BX product.

Definition at line 116 of file ddx_constants.f90.

l

real(dp), dimension(:,:,:), allocatable ddx_constants::ddx_constants_type::l

ddCOSMO L matrix fo doing incore LX product

Definition at line 118 of file ddx_constants.f90.

nngmax

integer ddx_constants::ddx_constants_type::nngmax

Upper limit on a number of neighbours per sphere. This value is just an upper bound that is not guaranteed to be the actual maximum.

Definition at line 121 of file ddx_constants.f90.

inl

integer, dimension(:), allocatable ddx_constants::ddx_constants_type::inl

List of intersecting spheres in a CSR format. Dimension is (nsph+1).

Definition at line 123 of file ddx_constants.f90.

nl

integer, dimension(:), allocatable ddx_constants::ddx_constants_type::nl

List of intersecting spheres in a CSR format. Dimension is (nsph*nngmax).

Definition at line 126 of file ddx_constants.f90.

itrnl

integer, dimension(:), allocatable ddx_constants::ddx_constants_type::itrnl

transpose list of intersecting spheres

Definition at line 128 of file ddx_constants.f90.

fi

real(dp), dimension(:, :), allocatable ddx_constants::ddx_constants_type::fi

Values of a characteristic function f at all grid points of all spheres. Dimension is (ngrid, npsh).

Definition at line 131 of file ddx_constants.f90.

ui

real(dp), dimension(:, :), allocatable ddx_constants::ddx_constants_type::ui

Values of a characteristic function U at all grid points of all spheres. Dimension is (ngrid, nsph).

Definition at line 134 of file ddx_constants.f90.

ui_cav

real(dp), dimension(:), allocatable ddx_constants::ddx_constants_type::ui_cav

Values of a characteristic function U at cavity points. Dimension is (ncav).

Definition at line 137 of file ddx_constants.f90.

zi

real(dp), dimension(:, :, :), allocatable ddx_constants::ddx_constants_type::zi

Derivative of the characteristic function U at all grid points of all spheres. Dimension is (3, ngrid, nsph).

Definition at line 140 of file ddx_constants.f90.

ncav

integer ddx_constants::ddx_constants_type::ncav

Number of external Lebedev grid points on a molecular surface.

Definition at line 142 of file ddx_constants.f90.

ncav_sph

integer, dimension(:), allocatable ddx_constants::ddx_constants_type::ncav_sph

Number of external Lebedev grid points on each sphere.

Definition at line 144 of file ddx_constants.f90.

ccav

real(dp), dimension(:, :), allocatable ddx_constants::ddx_constants_type::ccav

Coordinates of external Lebedev grid points. Dimension is (3, ncav).

Definition at line 146 of file ddx_constants.f90.

icav_ia

integer, dimension(:), allocatable ddx_constants::ddx_constants_type::icav_ia

Row indexes in CSR format of all cavity points. Dimension is (nsph+1).

Definition at line 148 of file ddx_constants.f90.

icav_ja

integer, dimension(:), allocatable ddx_constants::ddx_constants_type::icav_ja

Column indexes in CSR format of all cavity points. Dimension is (ncav).

Definition at line 150 of file ddx_constants.f90.

rx_prc

real(dp), dimension(:, :, :), allocatable ddx_constants::ddx_constants_type::rx_prc

Preconditioner for an operator R_eps. Allocated and computed only for the PCM model (model=3). Dimension is (nbasis, nbasis, nsph).

Definition at line 153 of file ddx_constants.f90.

order

integer, dimension(:), allocatable ddx_constants::ddx_constants_type::order

Reordering of spheres for better locality. This array has a dimension (nsph) and is allocated/used only if fmm=1.

Definition at line 157 of file ddx_constants.f90.

nclusters

integer ddx_constants::ddx_constants_type::nclusters

Number of clusters. Defined only if fmm=1.

Definition at line 159 of file ddx_constants.f90.

cluster

integer, dimension(:, :), allocatable ddx_constants::ddx_constants_type::cluster

The first and the last spheres of each node. Dimension of this array is (2, nclusters) and it is allocated/used only if fmm=1.

Definition at line 162 of file ddx_constants.f90.

children

integer, dimension(:, :), allocatable ddx_constants::ddx_constants_type::children

Children of each cluster. Dimension is (2, nclusters). Allocated and used only if fmm=1.

Definition at line 165 of file ddx_constants.f90.

parent

integer, dimension(:), allocatable ddx_constants::ddx_constants_type::parent

Parent of each cluster. Dimension is (nclusters). Allocated and used only if fmm=1.

Definition at line 168 of file ddx_constants.f90.

cnode

real(dp), dimension(:, :), allocatable ddx_constants::ddx_constants_type::cnode

Center of bounding sphere of each cluster. Dimension is (3, nclusters). This array is allocated and used only if fmm=1.

Definition at line 171 of file ddx_constants.f90.

rnode

real(dp), dimension(:), allocatable ddx_constants::ddx_constants_type::rnode

Radius of bounding sphere of each cluster. Dimension is (nclusters). This array is allocated and used only if fmm=1.

Definition at line 174 of file ddx_constants.f90.

snode

integer, dimension(:), allocatable ddx_constants::ddx_constants_type::snode

Which leaf node contains only given input sphere. Dimension is (nsph). This array is allocated and used only if fmm=1.

Definition at line 177 of file ddx_constants.f90.

sk_rnode

real(dp), dimension(:, :), allocatable ddx_constants::ddx_constants_type::sk_rnode

Bessel function for bounding sphere of each cluster. Dimension is (pm, nclusters). This array is allocated and used only if fmm=1.

Definition at line 180 of file ddx_constants.f90.

si_rnode

real(dp), dimension(:, :), allocatable ddx_constants::ddx_constants_type::si_rnode

Bessel function for bounding sphere of each cluster. Dimension is (pm, nclusters). This array is allocated and used only if fmm=1.

Definition at line 183 of file ddx_constants.f90.

nnfar

integer ddx_constants::ddx_constants_type::nnfar

Total number of far admissible pairs. Defined only if fmm=1.

Definition at line 185 of file ddx_constants.f90.

nnnear

integer ddx_constants::ddx_constants_type::nnnear

Total number of near admissible pairs. Defined only if fmm=1.

Definition at line 187 of file ddx_constants.f90.

nfar

integer, dimension(:), allocatable ddx_constants::ddx_constants_type::nfar

Number of admissible far pairs for each node. Dimension is (nclusters). This array is allocated and used only if fmm=1.

Definition at line 190 of file ddx_constants.f90.

nnear

integer, dimension(:), allocatable ddx_constants::ddx_constants_type::nnear

Number of admissible near pairs for each node. Dimension is (nclusters). This array is allocated and used only if fmm=1.

Definition at line 193 of file ddx_constants.f90.

far

integer, dimension(:), allocatable ddx_constants::ddx_constants_type::far

Arrays of admissible far pairs. Dimension is (nnfar). This array is allocated and used only if fmm=1.

Definition at line 196 of file ddx_constants.f90.

near

integer, dimension(:), allocatable ddx_constants::ddx_constants_type::near

Arrays of admissible near pairs. Dimension is (nnnear). This array is allocated and used only if fmm=1.

Definition at line 199 of file ddx_constants.f90.

sfar

integer, dimension(:), allocatable ddx_constants::ddx_constants_type::sfar

Index of the first element of array of all admissible far pairs stored in the array far. Dimension is (nclusters+1). This array is allocated and used only if fmm=1.

Definition at line 203 of file ddx_constants.f90.

snear

integer, dimension(:), allocatable ddx_constants::ddx_constants_type::snear

Index of the first element of array of all admissible near pairs stored in the array near. Dimension is (nclusters+1). This array is allocated and used only if fmm=1.

Definition at line 207 of file ddx_constants.f90.

nnear_m2p

integer ddx_constants::ddx_constants_type::nnear_m2p

Number of near-field M2P interactions with cavity points. Defined only if fmm=1.

Definition at line 210 of file ddx_constants.f90.

m2p_lmax

integer ddx_constants::ddx_constants_type::m2p_lmax

Maximal degree of near-field M2P spherical harmonics. Defined only if fmm=1.

Definition at line 213 of file ddx_constants.f90.

m2p_nbasis

integer ddx_constants::ddx_constants_type::m2p_nbasis

Number of spherical harmonics used for near-field M2P. Defined only if fmm=1.

Definition at line 216 of file ddx_constants.f90.

grad_nbasis

integer ddx_constants::ddx_constants_type::grad_nbasis

Number of spherical harmonics of degree up to lmax+1 used for computation of forces (gradients). Allocated and used only if fmm=1.

Definition at line 220 of file ddx_constants.f90.

inner_tol

real(dp) ddx_constants::ddx_constants_type::inner_tol

Inner tolerance for microiterations done when using ddLPB.

Definition at line 222 of file ddx_constants.f90.

dodiag

logical ddx_constants::ddx_constants_type::dodiag

Whether the diagonal of the matrices has to be used in the mvp for ddCOSMO, ddPCM or inner ddLPB iterations.

Definition at line 225 of file ddx_constants.f90.

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The documentation for this type was generated from the following file:

• src/ddx_constants.f90