eri_sph_coord_gbl Module Reference

Functions/Subroutines
subroutine	eri_sph_coord_final
subroutine	olap_kei_sph (lena, xa, ya, za, acnorm, anorms, la, aexps, acoefs, ind_a, lenb, xb, yb, zb, bcnorm, bnorms, lb, bexps, bcoefs, ind_b, olap_column, kei_column, integrals, int_index)
subroutine	allocate_cf_space (la, lb)
subroutine	olap_kei_shell_sph (lena, xa, ya, za, acnorm, anorms, la, aexps, acoefs, lenb, xb, yb, zb, bcnorm, bnorms, lb, bexps, bcoefs, olap_column, kei_column, integrals)
subroutine	ECP_atomic_integrals (nucleus, shell_a, shell_b, a, b, starting_index_a, starting_index_b, ecp_column, integrals, int_index)
	Calculates atomic ECP integrals. We assume that both shells are centered on the same atom, we don't check it here anymore.
real(kind=cfp) function	atomic_ecp_GG_int (la, lb, m, a, b, g)
	Computes the integral \int_{0}^{\infty} r^{lA+lB+m}*exp[-(a+b+g)*r^2] = 1/2 * alp^{-1/2-n/2}*\Gamma[(1+n)/2], where n = lA+lB+m, alp = a+b+g.
subroutine	eri_sph (lena, xa, ya, za, anorms, la, aexps, acoefs, ind_a, lenb, xb, yb, zb, bnorms, lb, bexps, bcoefs, ind_b, lenc, xc, yc, zc, cnorms, lc, cexps, ccoefs, ind_c, lend, xd, yd, zd, dnorms, ld, dexps, dcoefs, ind_d, two_el_column, int_index, keep_ab_cd_order, indexing_method, do_tails_for_this_quartet, ab_is_continuum, tgt_prop, tgt_pair, rmat_radius, sph_ints)
subroutine	allocate_space (la, lb, lc, ld, lena, lenb, lenc, lend)
subroutine	eri_shell_sph (lena, xa, ya, za, anorms, la, aexps, acoefs, lenb, xb, yb, zb, bnorms, lb, bexps, bcoefs, lenc, xc, yc, zc, cnorms, lc, cexps, ccoefs, lend, xd, yd, zd, dnorms, ld, dexps, dcoefs, two_el_column, eri_ints)
subroutine	contract_AB_CD (la, lb, n_ij, sum_ab, lc, ld, n_kl, sum_cd, cpl_abcd, eri_ints, two_el_column)
subroutine	mat_T_mat_mul_special_blocking (a, b, c, m, n, k, stride_a, a_base, b_base, c_base)
	Form C := A**T*B (+ C)
subroutine	mat_T_mat_mul_special (a, b, c, m, n, k, stride_a, a_base, b_base, c_base)
	Form C := A**T*B (+ C)
subroutine	calculate_F_ij (la, lap, lb, lbp, n_ij, data_ab, solid_harmonics_ab, is_cd, ra_eq_rb, f_x)
subroutine	sum_over_map_mbp_contract_i_j (la, lb, n_ij, solid_harmonics_ab, data_ab, sum_ab, is_cd, ra_eq_rb, lc_p_ld)
subroutine	mat_mat_mul (a, b, c, m, n, k, add_to_c, c_base)
	Form C := A*B (+ C)
subroutine	mat_T_mat_mul (a, b, c, m, n, k, add_to_c, c_base)
	Form C := A**T*B (+ C)
subroutine	calculate_ABCD_coefficients (la_p_lb, lc_p_ld, n_ij, n_kl, l_ijkl_l_coefficients, solid_harmonics_abcd, cpl_abcd)
subroutine	cfp_solh_1d (sh, x, y, z, l)
real(kind=cfp) function	cnla (n, l, alp)
real(kind=cfp) function	Lag_n_hlf_k (n, l, arg)
real(kind=cfp) function	gen_binom (x, m)

Variables
real(kind=cfp), dimension(:), allocatable	eri_tail_int

Function/Subroutine Documentation

allocate_cf_space()

subroutine eri_sph_coord_gbl::allocate_cf_space	(	integer, intent(in)	la,
		integer, intent(in)	lb )

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allocate_space()

subroutine eri_sph_coord_gbl::allocate_space	(	integer, intent(in)	la,
		integer, intent(in)	lb,
		integer, intent(in)	lc,
		integer, intent(in)	ld,
		integer, intent(in)	lena,
		integer, intent(in)	lenb,
		integer, intent(in)	lenc,
		integer, intent(in)	lend )

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atomic_ecp_GG_int()

real(kind=cfp) function eri_sph_coord_gbl::atomic_ecp_GG_int	(	integer, intent(in)	la,
		integer, intent(in)	lb,
		integer, intent(in)	m,
		real(kind=cfp), intent(in)	a,
		real(kind=cfp), intent(in)	b,
		real(kind=cfp), intent(in)	g )

Computes the integral \int_{0}^{\infty} r^{lA+lB+m}*exp[-(a+b+g)*r^2] = 1/2 * alp^{-1/2-n/2}*\Gamma[(1+n)/2], where n = lA+lB+m, alp = a+b+g.

calculate_ABCD_coefficients()

subroutine eri_sph_coord_gbl::calculate_ABCD_coefficients	(	integer, intent(in)	la_p_lb,
		integer, intent(in)	lc_p_ld,
		integer, intent(in)	n_ij,
		integer, intent(in)	n_kl,
		real(kind=cfp), dimension(:), intent(in)	l_ijkl_l_coefficients,
		real(kind=cfp), dimension(:), intent(in)	solid_harmonics_abcd,
		real(kind=cfp), dimension(:), intent(inout), allocatable	cpl_abcd )

calculate_F_ij()

subroutine eri_sph_coord_gbl::calculate_F_ij	(	integer, intent(in)	la,
		integer, intent(in)	lap,
		integer, intent(in)	lb,
		integer, intent(in)	lbp,
		integer, intent(in)	n_ij,
		real(kind=cfp), dimension(1:6,n_ij), intent(in)	data_ab,
		real(kind=cfp), dimension(:), intent(in)	solid_harmonics_ab,
		logical, intent(in)	is_cd,
		logical, intent(in)	ra_eq_rb,
		real(kind=cfp), dimension(:), intent(out)	f_x )

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cfp_solh_1d()

subroutine eri_sph_coord_gbl::cfp_solh_1d	(	real(kind=cfp), dimension(:), intent(out)	sh,
		real(kind=cfp), intent(in)	x,
		real(kind=cfp), intent(in)	y,
		real(kind=cfp), intent(in)	z,
		integer, intent(in)	l )

cnla()

real(kind=cfp) function eri_sph_coord_gbl::cnla	(	integer, intent(in)	n,
		integer, intent(in)	l,
		real(kind=cfp), intent(in)	alp )

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contract_AB_CD()

subroutine eri_sph_coord_gbl::contract_AB_CD	(	integer, intent(in)	la,
		integer, intent(in)	lb,
		integer, intent(in)	n_ij,
		real(kind=cfp), dimension(:), intent(in)	sum_ab,
		integer, intent(in)	lc,
		integer, intent(in)	ld,
		integer, intent(in)	n_kl,
		real(kind=cfp), dimension(:), intent(in)	sum_cd,
		real(kind=cfp), dimension(:), intent(in)	cpl_abcd,
		real(kind=cfp), dimension(:,:), allocatable	eri_ints,
		integer, intent(in)	two_el_column )

ECP_atomic_integrals()

subroutine eri_sph_coord_gbl::ECP_atomic_integrals	(	type(nucleus_type), intent(in)	nucleus,
		type(cgto_shell_data_obj), intent(in), target	shell_a,
		type(cgto_shell_data_obj), intent(in), target	shell_b,
		integer, intent(in)	a,
		integer, intent(in)	b,
		integer, intent(in)	starting_index_a,
		integer, intent(in)	starting_index_b,
		integer, intent(in)	ecp_column,
		real(kind=cfp), dimension(:,:), intent(out)	integrals,
		integer, dimension(:,:), intent(inout)	int_index )

Calculates atomic ECP integrals. We assume that both shells are centered on the same atom, we don't check it here anymore.

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eri_shell_sph()

subroutine eri_sph_coord_gbl::eri_shell_sph	(	integer, intent(in)	lena,
		real(kind=cfp), intent(in)	xa,
		real(kind=cfp), intent(in)	ya,
		real(kind=cfp), intent(in)	za,
		real(kind=cfp), dimension(:), intent(in)	anorms,
		integer, intent(in)	la,
		real(kind=cfp), dimension(:), intent(in)	aexps,
		real(kind=cfp), dimension(:), intent(in)	acoefs,
		integer, intent(in)	lenb,
		real(kind=cfp), intent(in)	xb,
		real(kind=cfp), intent(in)	yb,
		real(kind=cfp), intent(in)	zb,
		real(kind=cfp), dimension(:), intent(in)	bnorms,
		integer, intent(in)	lb,
		real(kind=cfp), dimension(:), intent(in)	bexps,
		real(kind=cfp), dimension(:), intent(in)	bcoefs,
		integer, intent(in)	lenc,
		real(kind=cfp), intent(in)	xc,
		real(kind=cfp), intent(in)	yc,
		real(kind=cfp), intent(in)	zc,
		real(kind=cfp), dimension(:), intent(in)	cnorms,
		integer, intent(in)	lc,
		real(kind=cfp), dimension(:), intent(in)	cexps,
		real(kind=cfp), dimension(:), intent(in)	ccoefs,
		integer, intent(in)	lend,
		real(kind=cfp), intent(in)	xd,
		real(kind=cfp), intent(in)	yd,
		real(kind=cfp), intent(in)	zd,
		real(kind=cfp), dimension(:), intent(in)	dnorms,
		integer, intent(in)	ld,
		real(kind=cfp), dimension(:), intent(in)	dexps,
		real(kind=cfp), dimension(:), intent(in)	dcoefs,
		integer, intent(in)	two_el_column,
		real(kind=cfp), dimension(:,:), allocatable	eri_ints )

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eri_sph()

subroutine eri_sph_coord_gbl::eri_sph	(	integer, intent(in)	lena,
		real(kind=cfp), intent(in)	xa,
		real(kind=cfp), intent(in)	ya,
		real(kind=cfp), intent(in)	za,
		real(kind=cfp), dimension(:), allocatable	anorms,
		integer, intent(in)	la,
		real(kind=cfp), dimension(:), allocatable	aexps,
		real(kind=cfp), dimension(:), allocatable	acoefs,
		integer, intent(in)	ind_a,
		integer, intent(in)	lenb,
		real(kind=cfp), intent(in)	xb,
		real(kind=cfp), intent(in)	yb,
		real(kind=cfp), intent(in)	zb,
		real(kind=cfp), dimension(:), allocatable	bnorms,
		integer, intent(in)	lb,
		real(kind=cfp), dimension(:), allocatable	bexps,
		real(kind=cfp), dimension(:), allocatable	bcoefs,
		integer, intent(in)	ind_b,
		integer, intent(in)	lenc,
		real(kind=cfp), intent(in)	xc,
		real(kind=cfp), intent(in)	yc,
		real(kind=cfp), intent(in)	zc,
		real(kind=cfp), dimension(:), allocatable	cnorms,
		integer, intent(in)	lc,
		real(kind=cfp), dimension(:), allocatable	cexps,
		real(kind=cfp), dimension(:), allocatable	ccoefs,
		integer, intent(in)	ind_c,
		integer, intent(in)	lend,
		real(kind=cfp), intent(in)	xd,
		real(kind=cfp), intent(in)	yd,
		real(kind=cfp), intent(in)	zd,
		real(kind=cfp), dimension(:), allocatable	dnorms,
		integer, intent(in)	ld,
		real(kind=cfp), dimension(:), allocatable	dexps,
		real(kind=cfp), dimension(:), allocatable	dcoefs,
		integer, intent(in)	ind_d,
		integer, intent(in)	two_el_column,
		integer, dimension(:,:), allocatable	int_index,
		logical, intent(in)	keep_ab_cd_order,
		integer, intent(in)	indexing_method,
		logical, intent(in)	do_tails_for_this_quartet,
		logical, intent(in)	ab_is_continuum,
		real(kind=cfp), dimension(:,:), allocatable	tgt_prop,
		integer, intent(in)	tgt_pair,
		real(kind=cfp), intent(in)	rmat_radius,
		real(kind=cfp), dimension(:,:), allocatable	sph_ints )

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eri_sph_coord_final()

subroutine eri_sph_coord_gbl::eri_sph_coord_final

gen_binom()

real(kind=cfp) function eri_sph_coord_gbl::gen_binom	(	real(kind=cfp), intent(in)	x,
		integer, intent(in)	m )

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Lag_n_hlf_k()

real(kind=cfp) function eri_sph_coord_gbl::Lag_n_hlf_k	(	integer, intent(in)	n,
		integer, intent(in)	l,
		real(kind=cfp), intent(in)	arg )

mat_mat_mul()

subroutine eri_sph_coord_gbl::mat_mat_mul	(	real(kind=cfp), dimension(:), intent(in)	a,
		real(kind=cfp), dimension(:), intent(in)	b,
		real(kind=cfp), dimension(:), intent(inout)	c,
		integer, intent(in)	m,
		integer, intent(in)	n,
		integer, intent(in)	k,
		logical, intent(in)	add_to_c,
		integer, intent(in)	c_base )

Form C := A*B (+ C)

mat_T_mat_mul()

subroutine eri_sph_coord_gbl::mat_T_mat_mul	(	real(kind=cfp), dimension(:), intent(in)	a,
		real(kind=cfp), dimension(:), intent(in)	b,
		real(kind=cfp), dimension(:), intent(inout)	c,
		integer, intent(in)	m,
		integer, intent(in)	n,
		integer, intent(in)	k,
		logical, intent(in)	add_to_c,
		integer, intent(in)	c_base )

Form C := A**T*B (+ C)

mat_T_mat_mul_special()

subroutine eri_sph_coord_gbl::mat_T_mat_mul_special	(	real(kind=cfp), dimension(:), intent(in)	a,
		real(kind=cfp), dimension(:), intent(in)	b,
		real(kind=cfp), dimension(:), intent(inout)	c,
		integer, intent(in)	m,
		integer, intent(in)	n,
		integer, intent(in)	k,
		integer, intent(in)	stride_a,
		integer, intent(in)	a_base,
		integer, intent(in)	b_base,
		integer, intent(in)	c_base )

Form C := A**T*B (+ C)

mat_T_mat_mul_special_blocking()

subroutine eri_sph_coord_gbl::mat_T_mat_mul_special_blocking	(	real(kind=cfp), dimension(:), intent(in)	a,
		real(kind=cfp), dimension(:), intent(in)	b,
		real(kind=cfp), dimension(:), intent(inout)	c,
		integer, intent(in)	m,
		integer, intent(in)	n,
		integer, intent(in)	k,
		integer, intent(in)	stride_a,
		integer, intent(in)	a_base,
		integer, intent(in)	b_base,
		integer, intent(in)	c_base )

Form C := A**T*B (+ C)

olap_kei_shell_sph()

subroutine eri_sph_coord_gbl::olap_kei_shell_sph	(	integer, intent(in)	lena,
		real(kind=cfp), intent(in)	xa,
		real(kind=cfp), intent(in)	ya,
		real(kind=cfp), intent(in)	za,
		real(kind=cfp), intent(in)	acnorm,
		real(kind=cfp), dimension(:), intent(in)	anorms,
		integer, intent(in)	la,
		real(kind=cfp), dimension(:), intent(in)	aexps,
		real(kind=cfp), dimension(:), intent(in)	acoefs,
		integer, intent(in)	lenb,
		real(kind=cfp), intent(in)	xb,
		real(kind=cfp), intent(in)	yb,
		real(kind=cfp), intent(in)	zb,
		real(kind=cfp), intent(in)	bcnorm,
		real(kind=cfp), dimension(:), intent(in)	bnorms,
		integer, intent(in)	lb,
		real(kind=cfp), dimension(:), intent(in)	bexps,
		real(kind=cfp), dimension(:), intent(in)	bcoefs,
		integer, intent(in)	olap_column,
		integer, intent(in)	kei_column,
		real(kind=cfp), dimension(:,:), intent(out)	integrals )

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olap_kei_sph()

subroutine eri_sph_coord_gbl::olap_kei_sph	(	integer, intent(in)	lena,
		real(kind=cfp), intent(in)	xa,
		real(kind=cfp), intent(in)	ya,
		real(kind=cfp), intent(in)	za,
		real(kind=cfp), intent(in)	acnorm,
		real(kind=cfp), dimension(:), intent(in)	anorms,
		integer, intent(in)	la,
		real(kind=cfp), dimension(:), intent(in)	aexps,
		real(kind=cfp), dimension(:), intent(in)	acoefs,
		integer, intent(in)	ind_a,
		integer, intent(in)	lenb,
		real(kind=cfp), intent(in)	xb,
		real(kind=cfp), intent(in)	yb,
		real(kind=cfp), intent(in)	zb,
		real(kind=cfp), intent(in)	bcnorm,
		real(kind=cfp), dimension(:), intent(in)	bnorms,
		integer, intent(in)	lb,
		real(kind=cfp), dimension(:), intent(in)	bexps,
		real(kind=cfp), dimension(:), intent(in)	bcoefs,
		integer, intent(in)	ind_b,
		integer, intent(in)	olap_column,
		integer, intent(in)	kei_column,
		real(kind=cfp), dimension(:,:), intent(out)	integrals,
		integer, dimension(:,:), intent(inout)	int_index )

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sum_over_map_mbp_contract_i_j()

subroutine eri_sph_coord_gbl::sum_over_map_mbp_contract_i_j	(	integer, intent(in)	la,
		integer, intent(in)	lb,
		integer, intent(in)	n_ij,
		real(kind=cfp), dimension((la+lb+1)**2), intent(in)	solid_harmonics_ab,
		real(kind=cfp), dimension(1:6,n_ij), intent(in)	data_ab,
		real(kind=cfp), dimension(:), intent(out)	sum_ab,
		logical, intent(in)	is_cd,
		logical, intent(in)	ra_eq_rb,
		integer, intent(in)	lc_p_ld )

Variable Documentation

eri_tail_int

real(kind=cfp), dimension(:), allocatable eri_sph_coord_gbl::eri_tail_int