cgto_hgp_gbl Module Reference

Functions/Subroutines
subroutine	cgto_hgp_final
subroutine	calc_can (sum_l)
subroutine	allocate_space (la, lb, lc, ld, space_vrr_tgt, space_et_tgt, space_sph_ints, space_vrr_buf, space_et_buf, space_hrr1_buf, space_hrr2_buf, space_hrr1_tgt, space_hrr2_tgt)
subroutine	allocate_space_sph_transf (la, lb, lc, ld)
subroutine	eri (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	eri_shell (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, sph_ints)
subroutine	reorder_p_shells (sph_ints, la, lb, lc, ld)
subroutine	hrr1 (la, xa, ya, za, lb, xb, yb, zb, lc, ld, src, tgt, space_hrr1_buf)
subroutine	hrr1_micro (can_y_start, can_y_end, s_xp1, stride, ind_wsys_base, ind_wxy_base, ind_p1_base, ind_base, buf1_tgt, buf1, buf2, et_tgt, can_w, can_wp1, r_ab)
subroutine	hrr1_micro_xp1_p (can_y_start, can_y_end, stride, ind_base, ind_wsys_base, tgt, src, can_w, can_wp1, r_ab)
subroutine	hrr1_micro_xp1_general (can_y_start, can_y_end, ind_wxy_base, ind_p1_base, ind_base, tgt, src, r_ab)
subroutine	from_hrr1_tgt_to_hrr2_src (la, lb, s_y, src, tgt, last)
subroutine	hrr2 (lc, xc, yc, zc, ld, xd, yd, zd, la, lb, src, tgt, space_hrr2_buf)
subroutine	hrr2_micro (ld, s_zp1, in_shells_ab, r_cd, ind_base, ind_wxyp1z_base, ind_wxyz_base, hrr2_bufA_tgt, hrr2_bufA, hrr2_bufB, src, tgt)
subroutine	hrr2_micro_zp1_general (in_shells_ab, ind_base, ind_wxyp1z_base, ind_wxyz_base, r_cd, src, tgt)
subroutine	contr_vrr (lena, xa, ya, za, anorms, aexps, acoefs, lenb, xb, yb, zb, bnorms, bexps, bcoefs, lenc, xc, yc, zc, cnorms, cexps, ccoefs, lend, xd, yd, zd, dnorms, dexps, dcoefs, la, lb, lc, ld, contr_et_tgt, size_contr_et, size_vrr_tgt, size_vrr_buff, size_et_buff)
subroutine	vrr_et (xa, ya, za, alphaa, xb, yb, zb, alphab, xc, yc, zc, alphac, xd, yd, zd, alphad, la, lb, lc, ld, rab2, rcd2, Fm, vrr_buf1, vrr_buf2, vrr_buf3, vrr_tgt, et_buf2, et_buf3, et_tgt)
subroutine	vrr_psss (m_max, wpx, wpy, wpz, pax, pay, paz, aux1, aux2, tgt)
subroutine	vrr_xsss (m_max, wpx, wpy, wpz, pax, pay, paz, two_zeta, e_o_ez, aux1, aux2, aux3, tgt)
subroutine	xsss (m_max, shell, aux1, aux2, aux3, wpx, wpy, wpz, pax, pay, paz, two_zeta, e_o_ez)
subroutine	et_xsys (m_max, la, lb, lc, ld, deltax, deltay, deltaz, zeta, eta, two_eta, et_buf1, et_buf2, et_buf3, et_tgt)
subroutine	et_xsys_micro (x_dir, y_dir, col_ym1, col_y, col_yp1, n_y, s_x, in_shell, before_s_xm1, before_s_x, before_s_xp1, delta, alp_ab_cd, two_eta, src1, src2, et_buf1, et_buf2, et_buf3)
subroutine	et_xsys_micro_X_dir (src1, src2, tgt, n_y, s_x, in_shell, before_s_xm1, before_s_x, before_s_xp1, col_ym1, col_y, col_yp1, delta, alp_ab_cd, two_eta)
subroutine	et_xsys_micro_Y_dir (src1, src2, tgt, n_y, s_x, in_shell, before_s_xm1, before_s_x, before_s_xp1, col_ym1, col_y, col_yp1, delta, alp_ab_cd, two_eta)
subroutine	et_xsys_micro_Z_dir (src1, src2, tgt, n_y, s_x, in_shell, before_s_xm1, before_s_x, before_s_xp1, col_ym1, col_y, col_yp1, delta, alp_ab_cd, two_eta)
subroutine	sh_ab (cart_ints, ab_sph_ints, la, lb, nc, nd)
subroutine	sh_cd (ab_sph_ints, sph_ints, na, nb, lc, ld)
elemental integer function	nshell (l)
elemental integer function	ncart (l)
elemental integer function	can (ixyz, ix, iz)
elemental integer function	can_shell (ixyz, ix, iz)
elemental real(kind=cfp) function	dist2 (x1, y1, z1, x2, y2, z2)
elemental real(kind=cfp) function	product_center_1D (alphaa, xa, alphab, xb)
subroutine	sph_olap_kei (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	sph_mult_mom (lena, xa, ya, za, acnorm, anorms, la, aexps, acoefs, ind_a, lc, xc, yc, zc, lenb, xb, yb, zb, bcnorm, bnorms, lb, bexps, bcoefs, ind_b, property_column, sph_mult, int_index)
subroutine	sph_mult_mom_shell (lena, xa, ya, za, acnorm, anorms, la, aexps, acoefs, lc, xc, yc, zc, lenb, xb, yb, zb, bcnorm, bnorms, lb, bexps, bcoefs, property_column, sph_mult_mom)
subroutine	prim_cart_mult_mom (la, lc, lb, Rab, Rpa, Rac, K_ab, alp_ab, cart_mom)
	Calculates the cartesian multipole moment integrals for a pair of shells of primitive GTOs and a given shell L of the multipole moment. More...
subroutine	mult_mom_recurrence (S, Rab, Rpa, Rac, la, lc, lb, alp_ab)
	This routine implements the Obara-Saika recurrent relations for the GTO auxiliary overlap integrals needed for calculation of multipole moment integrals for a pair of cartesian GTOs. See Helgaker - Sections 9.3.2 for the equations. More...
subroutine	sph_olap_kei_shell (lena, xa, ya, za, acnorm, anorms, la, aexps, acoefs, lenb, xb, yb, zb, bcnorm, bnorms, lb, bexps, bcoefs, olap_column, kei_column, integrals)
subroutine	prim_cart_olap_kei (la, lb, Rab, Rpa, K_ab, a, alp_ab, cart_olap, cart_kei)
subroutine	cart_olap (xa, ya, za, ix, iy, iz, aexp, xb, yb, zb, jx, jy, jz, bexp, olap)
	Calculates overlap integral between a pair of primitive cartesian functions. Note that this routine is used for conversion of orbital coefficients from one basis to another so it does not need to be very efficient or sophisticated. Therefore this routine is different to the sph_olap_kei which calculates the integrals over the whole pair of shells of functions and returns the KE integral as well. More...
subroutine	cart_olap_pair (xa, ya, za, la, ix, iy, iz, aexp, xb, yb, zb, lb, jx, jy, jz, bexp, olap)
	Assuming la .ge. lb (la = ix+iy+iz, lb = jx+jy+jz) this routine calculates the overlap integral between a pair of primitive Gaussian functions. More...
subroutine	olap_ke_recurrence (S0, Rab, Rpa, la, lb, alp_ab)
	This routine implements the Obara-Saika recurrent relations for the GTO auxiliary overlap integrals needed for calculation of overlaps and kinetic energy integrals for a pair of cartesian GTOs. See Helgaker - Sections 9.3.1, 9.3.4 for the equations. More...
subroutine	S0_to_D2 (S0, D2, a, la, lb)
subroutine	sph_nari (lena, xa, ya, za, acnorm, anorms, la, aexps, acoefs, ind_a, lenb, xb, yb, zb, bcnorm, bnorms, lb, bexps, bcoefs, ind_b, xc, yc, zc, sph_nari_int, int_index)
subroutine	sph_nari_shell (lena, xa, ya, za, acnorm, anorms, la, aexps, acoefs, lenb, xb, yb, zb, bcnorm, bnorms, lb, bexps, bcoefs, xc, yc, zc, sph_nari_int)
subroutine	contr_vrr_nari (lena, xa, ya, za, acnorm, anorms, aexps, acoefs, lenb, xb, yb, zb, bcnorm, bnorms, bexps, bcoefs, xc, yc, zc, la, lb, contr_et_tgt, size_contr_et, size_vrr_tgt, size_vrr_buff)
subroutine	vrr_nari (xa, ya, za, alphaa, xb, yb, zb, alphab, xc, yc, zc, la, lb, Fm, vrr_buf1, vrr_buf2, vrr_buf3, vrr_tgt, et_tgt)

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

Function/Subroutine Documentation

allocate_space()

subroutine cgto_hgp_gbl::allocate_space	(	integer, intent(in)	la,
		integer, intent(in)	lb,
		integer, intent(in)	lc,
		integer, intent(in)	ld,
		integer, intent(out)	space_vrr_tgt,
		integer, intent(out)	space_et_tgt,
		integer, intent(out)	space_sph_ints,
		integer, intent(out)	space_vrr_buf,
		integer, intent(out)	space_et_buf,
		integer, intent(out)	space_hrr1_buf,
		integer, intent(out)	space_hrr2_buf,
		integer, intent(out)	space_hrr1_tgt,
		integer, intent(out)	space_hrr2_tgt
	)

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allocate_space_sph_transf()

subroutine cgto_hgp_gbl::allocate_space_sph_transf	(	integer, intent(in)	la,
		integer, intent(in)	lb,
		integer, intent(in)	lc,
		integer, intent(in)	ld
	)

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calc_can()

subroutine cgto_hgp_gbl::calc_can

(

integer, intent(in)

sum_l

)

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can()

elemental integer function cgto_hgp_gbl::can	(	integer, intent(in)	ixyz,
		integer, intent(in)	ix,
		integer, intent(in)	iz
	)

can_shell()

elemental integer function cgto_hgp_gbl::can_shell	(	integer, intent(in)	ixyz,
		integer, intent(in)	ix,
		integer, intent(in)	iz
	)

cart_olap()

subroutine cgto_hgp_gbl::cart_olap	(	real(kind=cfp), intent(in)	xa,
		real(kind=cfp), intent(in)	ya,
		real(kind=cfp), intent(in)	za,
		integer, intent(in)	ix,
		integer, intent(in)	iy,
		integer, intent(in)	iz,
		real(kind=cfp), intent(in)	aexp,
		real(kind=cfp), intent(in)	xb,
		real(kind=cfp), intent(in)	yb,
		real(kind=cfp), intent(in)	zb,
		integer, intent(in)	jx,
		integer, intent(in)	jy,
		integer, intent(in)	jz,
		real(kind=cfp), intent(in)	bexp,
		real(kind=cfp), intent(out)	olap
	)

Calculates overlap integral between a pair of primitive cartesian functions. Note that this routine is used for conversion of orbital coefficients from one basis to another so it does not need to be very efficient or sophisticated. Therefore this routine is different to the sph_olap_kei which calculates the integrals over the whole pair of shells of functions and returns the KE integral as well.

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cart_olap_pair()

subroutine cgto_hgp_gbl::cart_olap_pair	(	real(kind=cfp), intent(in)	xa,
		real(kind=cfp), intent(in)	ya,
		real(kind=cfp), intent(in)	za,
		integer, intent(in)	la,
		integer, intent(in)	ix,
		integer, intent(in)	iy,
		integer, intent(in)	iz,
		real(kind=cfp), intent(in)	aexp,
		real(kind=cfp), intent(in)	xb,
		real(kind=cfp), intent(in)	yb,
		real(kind=cfp), intent(in)	zb,
		integer, intent(in)	lb,
		integer, intent(in)	jx,
		integer, intent(in)	jy,
		integer, intent(in)	jz,
		real(kind=cfp), intent(in)	bexp,
		real(kind=cfp), intent(out)	olap
	)

Assuming la .ge. lb (la = ix+iy+iz, lb = jx+jy+jz) this routine calculates the overlap integral between a pair of primitive Gaussian functions.

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cgto_hgp_final()

subroutine cgto_hgp_gbl::cgto_hgp_final

contr_vrr()

subroutine cgto_hgp_gbl::contr_vrr	(	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,
		real(kind=cfp), dimension(:), allocatable	aexps,
		real(kind=cfp), dimension(:), allocatable	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(:), allocatable	bnorms,
		real(kind=cfp), dimension(:), allocatable	bexps,
		real(kind=cfp), dimension(:), allocatable	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(:), allocatable	cnorms,
		real(kind=cfp), dimension(:), allocatable	cexps,
		real(kind=cfp), dimension(:), allocatable	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(:), allocatable	dnorms,
		real(kind=cfp), dimension(:), allocatable	dexps,
		real(kind=cfp), dimension(:), allocatable	dcoefs,
		integer, intent(in)	la,
		integer, intent(in)	lb,
		integer, intent(in)	lc,
		integer, intent(in)	ld,
		real(kind=cfp), dimension(:), allocatable	contr_et_tgt,
		integer, intent(in)	size_contr_et,
		integer, intent(in)	size_vrr_tgt,
		integer, intent(in)	size_vrr_buff,
		integer, intent(in)	size_et_buff
	)

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contr_vrr_nari()

subroutine cgto_hgp_gbl::contr_vrr_nari	(	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(lena), intent(in)	anorms,
		real(kind=cfp), dimension(lena), intent(in)	aexps,
		real(kind=cfp), dimension(lena), 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(lenb), intent(in)	bnorms,
		real(kind=cfp), dimension(lenb), intent(in)	bexps,
		real(kind=cfp), dimension(lenb), intent(in)	bcoefs,
		real(kind=cfp), intent(in)	xc,
		real(kind=cfp), intent(in)	yc,
		real(kind=cfp), intent(in)	zc,
		integer, intent(in)	la,
		integer, intent(in)	lb,
		real(kind=cfp), dimension(:), intent(out)	contr_et_tgt,
		integer, intent(in)	size_contr_et,
		integer, intent(in)	size_vrr_tgt,
		integer, intent(in)	size_vrr_buff
	)

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dist2()

elemental real(kind=cfp) function cgto_hgp_gbl::dist2	(	real(kind=cfp), intent(in)	x1,
		real(kind=cfp), intent(in)	y1,
		real(kind=cfp), intent(in)	z1,
		real(kind=cfp), intent(in)	x2,
		real(kind=cfp), intent(in)	y2,
		real(kind=cfp), intent(in)	z2
	)

eri()

subroutine cgto_hgp_gbl::eri	(	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_shell()

subroutine cgto_hgp_gbl::eri_shell	(	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)	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)	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)	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)	two_el_column,
		real(kind=cfp), dimension(:,:), allocatable	sph_ints
	)

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et_xsys()

subroutine cgto_hgp_gbl::et_xsys	(	integer, intent(in)	m_max,
		integer, intent(in)	la,
		integer, intent(in)	lb,
		integer, intent(in)	lc,
		integer, intent(in)	ld,
		real(kind=cfp), intent(in)	deltax,
		real(kind=cfp), intent(in)	deltay,
		real(kind=cfp), intent(in)	deltaz,
		real(kind=cfp), intent(in)	zeta,
		real(kind=cfp), intent(in)	eta,
		real(kind=cfp), intent(in)	two_eta,
		real(kind=cfp), dimension(*), intent(inout)	et_buf1,
		real(kind=cfp), dimension(*), intent(inout)	et_buf2,
		real(kind=cfp), dimension(*), intent(inout)	et_buf3,
		real(kind=cfp), dimension(*), intent(inout)	et_tgt
	)

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et_xsys_micro()

subroutine cgto_hgp_gbl::et_xsys_micro	(	logical, intent(in)	x_dir,
		logical, intent(in)	y_dir,
		integer, intent(in)	col_ym1,
		integer, intent(in)	col_y,
		integer, intent(in)	col_yp1,
		integer, intent(in)	n_y,
		integer, intent(in)	s_x,
		integer, intent(in)	in_shell,
		integer, intent(in)	before_s_xm1,
		integer, intent(in)	before_s_x,
		integer, intent(in)	before_s_xp1,
		real(kind=cfp), intent(in)	delta,
		real(kind=cfp), intent(in)	alp_ab_cd,
		real(kind=cfp), intent(in)	two_eta,
		integer(kind=shortint), intent(in)	src1,
		integer(kind=shortint), intent(in)	src2,
		real(kind=cfp), dimension(*), intent(inout)	et_buf1,
		real(kind=cfp), dimension(*), intent(inout)	et_buf2,
		real(kind=cfp), dimension(*), intent(inout)	et_buf3
	)

et_xsys_micro_X_dir()

subroutine cgto_hgp_gbl::et_xsys_micro_X_dir	(	real(kind=cfp), dimension(*), intent(in)	src1,
		real(kind=cfp), dimension(*), intent(in)	src2,
		real(kind=cfp), dimension(*), intent(out)	tgt,
		integer, intent(in)	n_y,
		integer, intent(in)	s_x,
		integer, intent(in)	in_shell,
		integer, intent(in)	before_s_xm1,
		integer, intent(in)	before_s_x,
		integer, intent(in)	before_s_xp1,
		integer, intent(in)	col_ym1,
		integer, intent(in)	col_y,
		integer, intent(in)	col_yp1,
		real(kind=cfp), intent(in)	delta,
		real(kind=cfp), intent(in)	alp_ab_cd,
		real(kind=cfp), intent(in)	two_eta
	)

et_xsys_micro_Y_dir()

subroutine cgto_hgp_gbl::et_xsys_micro_Y_dir	(	real(kind=cfp), dimension(*), intent(in)	src1,
		real(kind=cfp), dimension(*), intent(in)	src2,
		real(kind=cfp), dimension(*), intent(out)	tgt,
		integer, intent(in)	n_y,
		integer, intent(in)	s_x,
		integer, intent(in)	in_shell,
		integer, intent(in)	before_s_xm1,
		integer, intent(in)	before_s_x,
		integer, intent(in)	before_s_xp1,
		integer, intent(in)	col_ym1,
		integer, intent(in)	col_y,
		integer, intent(in)	col_yp1,
		real(kind=cfp), intent(in)	delta,
		real(kind=cfp), intent(in)	alp_ab_cd,
		real(kind=cfp), intent(in)	two_eta
	)

et_xsys_micro_Z_dir()

subroutine cgto_hgp_gbl::et_xsys_micro_Z_dir	(	real(kind=cfp), dimension(*), intent(in)	src1,
		real(kind=cfp), dimension(*), intent(in)	src2,
		real(kind=cfp), dimension(*), intent(out)	tgt,
		integer, intent(in)	n_y,
		integer, intent(in)	s_x,
		integer, intent(in)	in_shell,
		integer, intent(in)	before_s_xm1,
		integer, intent(in)	before_s_x,
		integer, intent(in)	before_s_xp1,
		integer, intent(in)	col_ym1,
		integer, intent(in)	col_y,
		integer, intent(in)	col_yp1,
		real(kind=cfp), intent(in)	delta,
		real(kind=cfp), intent(in)	alp_ab_cd,
		real(kind=cfp), intent(in)	two_eta
	)

from_hrr1_tgt_to_hrr2_src()

subroutine cgto_hgp_gbl::from_hrr1_tgt_to_hrr2_src	(	integer, intent(in)	la,
		integer, intent(in)	lb,
		integer, intent(in)	s_y,
		real(kind=cfp), dimension(*), intent(in)	src,
		real(kind=cfp), dimension(:), allocatable	tgt,
		integer, intent(in)	last
	)

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hrr1()

subroutine cgto_hgp_gbl::hrr1	(	integer, intent(in)	la,
		real(kind=cfp), intent(in)	xa,
		real(kind=cfp), intent(in)	ya,
		real(kind=cfp), intent(in)	za,
		integer, intent(in)	lb,
		real(kind=cfp), intent(in)	xb,
		real(kind=cfp), intent(in)	yb,
		real(kind=cfp), intent(in)	zb,
		integer, intent(in)	lc,
		integer, intent(in)	ld,
		real(kind=cfp), dimension(:), allocatable	src,
		real(kind=cfp), dimension(:), allocatable	tgt,
		integer, intent(in)	space_hrr1_buf
	)

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hrr1_micro()

subroutine cgto_hgp_gbl::hrr1_micro	(	integer, intent(in)	can_y_start,
		integer, intent(in)	can_y_end,
		integer, intent(in)	s_xp1,
		integer, intent(in)	stride,
		integer, intent(in)	ind_wsys_base,
		integer, intent(in)	ind_wxy_base,
		integer, intent(in)	ind_p1_base,
		integer, intent(in)	ind_base,
		logical, intent(in)	buf1_tgt,
		real(kind=cfp), dimension(*), intent(inout)	buf1,
		real(kind=cfp), dimension(*), intent(inout)	buf2,
		real(kind=cfp), dimension(:), allocatable	et_tgt,
		integer, intent(in)	can_w,
		integer, intent(in)	can_wp1,
		real(kind=cfp), intent(in)	r_ab
	)

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hrr1_micro_xp1_general()

subroutine cgto_hgp_gbl::hrr1_micro_xp1_general	(	integer, intent(in)	can_y_start,
		integer, intent(in)	can_y_end,
		integer, intent(in)	ind_wxy_base,
		integer, intent(in)	ind_p1_base,
		integer, intent(in)	ind_base,
		real(kind=cfp), dimension(*), intent(out)	tgt,
		real(kind=cfp), dimension(*), intent(in)	src,
		real(kind=cfp)	r_ab
	)

hrr1_micro_xp1_p()

subroutine cgto_hgp_gbl::hrr1_micro_xp1_p	(	integer, intent(in)	can_y_start,
		integer, intent(in)	can_y_end,
		integer, intent(in)	stride,
		integer, intent(in)	ind_base,
		integer, intent(in)	ind_wsys_base,
		real(kind=cfp), dimension(*), intent(out)	tgt,
		real(kind=cfp), dimension(*), intent(in)	src,
		integer, intent(in)	can_w,
		integer, intent(in)	can_wp1,
		real(kind=cfp)	r_ab
	)

hrr2()

subroutine cgto_hgp_gbl::hrr2	(	integer, intent(in)	lc,
		real(kind=cfp), intent(in)	xc,
		real(kind=cfp), intent(in)	yc,
		real(kind=cfp), intent(in)	zc,
		integer, intent(in)	ld,
		real(kind=cfp), intent(in)	xd,
		real(kind=cfp), intent(in)	yd,
		real(kind=cfp), intent(in)	zd,
		integer, intent(in)	la,
		integer, intent(in)	lb,
		real(kind=cfp), dimension(:), allocatable	src,
		real(kind=cfp), dimension(:), allocatable	tgt,
		integer, intent(in)	space_hrr2_buf
	)

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hrr2_micro()

subroutine cgto_hgp_gbl::hrr2_micro	(	integer, intent(in)	ld,
		integer, intent(in)	s_zp1,
		integer, intent(in)	in_shells_ab,
		real(kind=cfp), intent(in)	r_cd,
		integer, intent(in)	ind_base,
		integer, intent(in)	ind_wxyp1z_base,
		integer, intent(in)	ind_wxyz_base,
		logical, intent(in)	hrr2_bufA_tgt,
		real(kind=cfp), dimension(*), intent(inout)	hrr2_bufA,
		real(kind=cfp), dimension(*), intent(inout)	hrr2_bufB,
		real(kind=cfp), dimension(:), allocatable	src,
		real(kind=cfp), dimension(:), allocatable	tgt
	)

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hrr2_micro_zp1_general()

subroutine cgto_hgp_gbl::hrr2_micro_zp1_general	(	integer, intent(in)	in_shells_ab,
		integer, intent(in)	ind_base,
		integer, intent(in)	ind_wxyp1z_base,
		integer, intent(in)	ind_wxyz_base,
		real(kind=cfp), intent(in)	r_cd,
		real(kind=cfp), dimension(*), intent(in)	src,
		real(kind=cfp), dimension(*), intent(out)	tgt
	)

mult_mom_recurrence()

subroutine cgto_hgp_gbl::mult_mom_recurrence	(	real(kind=cfp), dimension(0:max(la+lb+lc,1),0:lb,0:lc,1:3), intent(out)	S,
		real(kind=cfp), dimension(1:3), intent(in)	Rab,
		real(kind=cfp), dimension(1:3), intent(in)	Rpa,
		real(kind=cfp), dimension(1:3), intent(in)	Rac,
		integer, intent(in)	la,
		integer, intent(in)	lc,
		integer, intent(in)	lb,
		real(kind=cfp), intent(in)	alp_ab
	)

This routine implements the Obara-Saika recurrent relations for the GTO auxiliary overlap integrals needed for calculation of multipole moment integrals for a pair of cartesian GTOs. See Helgaker - Sections 9.3.2 for the equations.

Parameters

[out]	S	On output S contains the auxiliary overlap integrals. Prior call to this routine the array S(0:d1,0:d2,0:d3,1:3) must be allocated with d1 .ge. la+lb+lc, d2 .ge. lb, d3 .ge. lc.
[in]	Rab	Real vector \(\mathbf{R}_{ab}=\mathbf{R}_{a}-\mathbf{R}_{b}\), where \(\mathbf{R}_{a}\) is the center of the GTO a and \(\mathbf{R}_{b}\) is the center of the GTO b.
[in]	Rpa	Real vector \(\mathbf{R}_{pa}=\mathbf{R}_{p}-\mathbf{R}_{a}\), where \(\mathbf{R}_{p}\) is the center of the product GTO, while \(\mathbf{R}_{a}\) is the center of the GTO a.
[in]	Rac	Real vector \(\mathbf{R}_{ac}=\mathbf{R}_{a}-\mathbf{R}_{c}\), where \(\mathbf{R}_{a}\) is the center of the GTO a and \(\mathbf{R}_{c}\) is the center of the multipole moment.
[in]	la	Angular momentum on the GTO a.
[in]	lc	Multipole moment L.
[in]	lb	Angular momentum on the GTO b.
[in]	alp_ab	Sum of the exponents on the two GTOs.

ncart()

elemental integer function cgto_hgp_gbl::ncart

(

integer, intent(in)

l

)

nshell()

elemental integer function cgto_hgp_gbl::nshell

(

integer, intent(in)

l

)

olap_ke_recurrence()

subroutine cgto_hgp_gbl::olap_ke_recurrence	(	real(kind=cfp), dimension(0:la+lb+2,0:lb,1:3), intent(out)	S0,
		real(kind=cfp), dimension(1:3), intent(in)	Rab,
		real(kind=cfp), dimension(1:3), intent(in)	Rpa,
		integer, intent(in)	la,
		integer, intent(in)	lb,
		real(kind=cfp), intent(in)	alp_ab
	)

This routine implements the Obara-Saika recurrent relations for the GTO auxiliary overlap integrals needed for calculation of overlaps and kinetic energy integrals for a pair of cartesian GTOs. See Helgaker - Sections 9.3.1, 9.3.4 for the equations.

Parameters

[out]	S0	On output S0 contains the auxiliary overlap integrals. Prior call to this routine the array S0(0:d1,0:d2,1:3) must be allocated with d1 .ge. 2*max(la,lb)+2, d2 .ge. max(la,lb).
[in]	Rab	Real vector \(\mathbf{R}_{ab}=\mathbf{R}_{a}-\mathbf{R}_{b}\), where \(\mathbf{R}_{a}\) is the center of the GTO a and \(\mathbf{R}_{b}\) is the center of the GTO b.
[in]	Rpa	Real vector \(\mathbf{R}_{pa}=\mathbf{R}_{p}-\mathbf{R}_{a}\), where \(\mathbf{R}_{p}\) is the center of the product GTO, while \(\mathbf{R}_{a}\) is the center of the GTO a.
[in]	la	Angular momentum on the GTO a.
[in]	lb	Angular momentum on the GTO b.
[in]	alp_ab	Sum of the exponents on the two GTOs.

prim_cart_mult_mom()

subroutine cgto_hgp_gbl::prim_cart_mult_mom	(	integer, intent(in)	la,
		integer, intent(in)	lc,
		integer, intent(in)	lb,
		real(kind=cfp), dimension(1:3), intent(in)	Rab,
		real(kind=cfp), dimension(1:3), intent(in)	Rpa,
		real(kind=cfp), dimension(1:3), intent(in)	Rac,
		real(kind=cfp), intent(in)	K_ab,
		real(kind=cfp), intent(in)	alp_ab,
		real(kind=cfp), dimension(:), intent(out)	cart_mom
	)

Calculates the cartesian multipole moment integrals for a pair of shells of primitive GTOs and a given shell L of the multipole moment.

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prim_cart_olap_kei()

subroutine cgto_hgp_gbl::prim_cart_olap_kei	(	integer, intent(in)	la,
		integer, intent(in)	lb,
		real(kind=cfp), dimension(1:3), intent(in)	Rab,
		real(kind=cfp), dimension(1:3), intent(in)	Rpa,
		real(kind=cfp), intent(in)	K_ab,
		real(kind=cfp), intent(in)	a,
		real(kind=cfp), intent(in)	alp_ab,
		real(kind=cfp), dimension(:), intent(out)	cart_olap,
		real(kind=cfp), dimension(:), intent(out)	cart_kei
	)

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product_center_1D()

elemental real(kind=cfp) function cgto_hgp_gbl::product_center_1D	(	real(kind=cfp), intent(in)	alphaa,
		real(kind=cfp), intent(in)	xa,
		real(kind=cfp), intent(in)	alphab,
		real(kind=cfp), intent(in)	xb
	)

reorder_p_shells()

subroutine cgto_hgp_gbl::reorder_p_shells	(	real(kind=cfp), dimension(*), intent(inout)	sph_ints,
		integer, intent(in)	la,
		integer, intent(in)	lb,
		integer, intent(in)	lc,
		integer, intent(in)	ld
	)

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S0_to_D2()

subroutine cgto_hgp_gbl::S0_to_D2	(	real(kind=cfp), dimension(0:la+lb+2,0:lb,1:3), intent(in)	S0,
		real(kind=cfp), dimension(0:la,0:lb,1:3), intent(out)	D2,
		real(kind=cfp), intent(in)	a,
		integer, intent(in)	la,
		integer, intent(in)	lb
	)

sh_ab()

subroutine cgto_hgp_gbl::sh_ab	(	real(kind=cfp), dimension(*), intent(in)	cart_ints,
		real(kind=cfp), dimension(*), intent(out)	ab_sph_ints,
		integer, intent(in)	la,
		integer, intent(in)	lb,
		integer, intent(in)	nc,
		integer, intent(in)	nd
	)

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sh_cd()

subroutine cgto_hgp_gbl::sh_cd	(	real(kind=cfp), dimension(*), intent(inout)	ab_sph_ints,
		real(kind=cfp), dimension(*), intent(out)	sph_ints,
		integer, intent(in)	na,
		integer, intent(in)	nb,
		integer, intent(in)	lc,
		integer, intent(in)	ld
	)

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sph_mult_mom()

subroutine cgto_hgp_gbl::sph_mult_mom	(	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)	lc,
		real(kind=cfp), intent(in)	xc,
		real(kind=cfp), intent(in)	yc,
		real(kind=cfp), intent(in)	zc,
		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)	property_column,
		real(kind=cfp), dimension(:,:), intent(out)	sph_mult,
		integer, dimension(:,:), intent(out)	int_index
	)

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sph_mult_mom_shell()

subroutine cgto_hgp_gbl::sph_mult_mom_shell	(	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)	lc,
		real(kind=cfp), intent(in)	xc,
		real(kind=cfp), intent(in)	yc,
		real(kind=cfp), intent(in)	zc,
		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)	property_column,
		real(kind=cfp), dimension(:,:), intent(out)	sph_mult_mom
	)

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sph_nari()

subroutine cgto_hgp_gbl::sph_nari	(	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(lena), intent(in)	anorms,
		integer, intent(in)	la,
		real(kind=cfp), dimension(lena), intent(in)	aexps,
		real(kind=cfp), dimension(lena), 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(lenb), intent(in)	bnorms,
		integer, intent(in)	lb,
		real(kind=cfp), dimension(lenb), intent(in)	bexps,
		real(kind=cfp), dimension(lenb), intent(in)	bcoefs,
		integer, intent(in)	ind_b,
		real(kind=cfp), intent(in)	xc,
		real(kind=cfp), intent(in)	yc,
		real(kind=cfp), intent(in)	zc,
		real(kind=cfp), dimension(:), intent(out)	sph_nari_int,
		integer, dimension(:,:), intent(out)	int_index
	)

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sph_nari_shell()

subroutine cgto_hgp_gbl::sph_nari_shell	(	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(lena), intent(in)	anorms,
		integer, intent(in)	la,
		real(kind=cfp), dimension(lena), intent(in)	aexps,
		real(kind=cfp), dimension(lena), 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(lenb), intent(in)	bnorms,
		integer, intent(in)	lb,
		real(kind=cfp), dimension(lenb), intent(in)	bexps,
		real(kind=cfp), dimension(lenb), intent(in)	bcoefs,
		real(kind=cfp), intent(in)	xc,
		real(kind=cfp), intent(in)	yc,
		real(kind=cfp), intent(in)	zc,
		real(kind=cfp), dimension(:), intent(out)	sph_nari_int
	)

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sph_olap_kei()

subroutine cgto_hgp_gbl::sph_olap_kei	(	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(out)	int_index
	)

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sph_olap_kei_shell()

subroutine cgto_hgp_gbl::sph_olap_kei_shell	(	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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vrr_et()

subroutine cgto_hgp_gbl::vrr_et	(	real(kind=cfp), intent(in)	xa,
		real(kind=cfp), intent(in)	ya,
		real(kind=cfp), intent(in)	za,
		real(kind=cfp), intent(in)	alphaa,
		real(kind=cfp), intent(in)	xb,
		real(kind=cfp), intent(in)	yb,
		real(kind=cfp), intent(in)	zb,
		real(kind=cfp), intent(in)	alphab,
		real(kind=cfp), intent(in)	xc,
		real(kind=cfp), intent(in)	yc,
		real(kind=cfp), intent(in)	zc,
		real(kind=cfp), intent(in)	alphac,
		real(kind=cfp), intent(in)	xd,
		real(kind=cfp), intent(in)	yd,
		real(kind=cfp), intent(in)	zd,
		real(kind=cfp), intent(in)	alphad,
		integer, intent(in)	la,
		integer, intent(in)	lb,
		integer, intent(in)	lc,
		integer, intent(in)	ld,
		real(kind=cfp), intent(in)	rab2,
		real(kind=cfp), intent(in)	rcd2,
		real(kind=cfp), dimension(*), intent(out)	Fm,
		real(kind=cfp), dimension(*), intent(out)	vrr_buf1,
		real(kind=cfp), dimension(*), intent(out)	vrr_buf2,
		real(kind=cfp), dimension(*), intent(out)	vrr_buf3,
		real(kind=cfp), dimension(*), intent(out)	vrr_tgt,
		real(kind=cfp), dimension(*), intent(out)	et_buf2,
		real(kind=cfp), dimension(*), intent(out)	et_buf3,
		real(kind=cfp), dimension(*), intent(out)	et_tgt
	)

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vrr_nari()

subroutine cgto_hgp_gbl::vrr_nari	(	real(kind=cfp), intent(in)	xa,
		real(kind=cfp), intent(in)	ya,
		real(kind=cfp), intent(in)	za,
		real(kind=cfp), intent(in)	alphaa,
		real(kind=cfp), intent(in)	xb,
		real(kind=cfp), intent(in)	yb,
		real(kind=cfp), intent(in)	zb,
		real(kind=cfp), intent(in)	alphab,
		real(kind=cfp), intent(in)	xc,
		real(kind=cfp), intent(in)	yc,
		real(kind=cfp), intent(in)	zc,
		integer, intent(in)	la,
		integer, intent(in)	lb,
		real(kind=cfp), dimension(:), intent(out)	Fm,
		real(kind=cfp), dimension(:), intent(out)	vrr_buf1,
		real(kind=cfp), dimension(:), intent(out)	vrr_buf2,
		real(kind=cfp), dimension(:), intent(out)	vrr_buf3,
		real(kind=cfp), dimension(:), intent(out)	vrr_tgt,
		real(kind=cfp), dimension(:), intent(out)	et_tgt
	)

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vrr_psss()

subroutine cgto_hgp_gbl::vrr_psss	(	integer, intent(in)	m_max,
		real(kind=cfp), intent(in)	wpx,
		real(kind=cfp), intent(in)	wpy,
		real(kind=cfp), intent(in)	wpz,
		real(kind=cfp), intent(in)	pax,
		real(kind=cfp), intent(in)	pay,
		real(kind=cfp), intent(in)	paz,
		real(kind=cfp), dimension(*), intent(in)	aux1,
		real(kind=cfp), dimension(*), intent(out)	aux2,
		real(kind=cfp), dimension(*), intent(out)	tgt
	)

vrr_xsss()

subroutine cgto_hgp_gbl::vrr_xsss	(	integer, intent(in)	m_max,
		real(kind=cfp), intent(in)	wpx,
		real(kind=cfp), intent(in)	wpy,
		real(kind=cfp), intent(in)	wpz,
		real(kind=cfp), intent(in)	pax,
		real(kind=cfp), intent(in)	pay,
		real(kind=cfp), intent(in)	paz,
		real(kind=cfp), intent(in)	two_zeta,
		real(kind=cfp), intent(in)	e_o_ez,
		real(kind=cfp), dimension(*), intent(inout)	aux1,
		real(kind=cfp), dimension(*), intent(inout)	aux2,
		real(kind=cfp), dimension(*), intent(inout)	aux3,
		real(kind=cfp), dimension(*), intent(out)	tgt
	)

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xsss()

subroutine cgto_hgp_gbl::xsss	(	integer, intent(in)	m_max,
		integer, intent(in)	shell,
		real(kind=cfp), dimension(*), intent(inout)	aux1,
		real(kind=cfp), dimension(*), intent(inout)	aux2,
		real(kind=cfp), dimension(*), intent(inout)	aux3,
		real(kind=cfp), intent(in)	wpx,
		real(kind=cfp), intent(in)	wpy,
		real(kind=cfp), intent(in)	wpz,
		real(kind=cfp), intent(in)	pax,
		real(kind=cfp), intent(in)	pay,
		real(kind=cfp), intent(in)	paz,
		real(kind=cfp), intent(in)	two_zeta,
		real(kind=cfp), intent(in)	e_o_ez
	)

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Variable Documentation

eri_tail_int

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