four_center_integral_methods Module Reference

Prepare and evaluate screened four-center Gaussian integrals and derivatives. More...

Functions/Subroutines
pure real(dp) function, public	min_image_gap_sq (r, hmat)
	Smallest increase of |r|**2 when r is moved to any other periodic image of an orthorhombic, fully periodic cell, i.e. min over n /= 0 of |r - hmat*n|**2 - |r|**2. Exact if r is a minimum-image vector (|r(i)| <= |hmat(i,i)|/2); negative otherwise.
subroutine, public	coulomb4 (context, ra, rb, rc, rd, npgfa, npgfb, npgfc, npgfd, la_min, la_max, lb_min, lb_max, lc_min, lc_max, ld_min, ld_max, nsgfa, nsgfb, nsgfc, nsgfd, sphi_a_u1, sphi_a_u2, sphi_a_u3, sphi_b_u1, sphi_b_u2, sphi_b_u3, sphi_c_u1, sphi_c_u2, sphi_c_u3, sphi_d_u1, sphi_d_u2, sphi_d_u3, zeta, zetb, zetc, zetd, primitive_integrals, potential_parameter, neighbor_cells, screen1, screen2, eps_schwarz, max_contraction_val, cart_estimate, cell, neris_tmp, log10_pmax, log10_eps_schwarz, r1_pgf, r2_pgf, pgf1, pgf2, pgf_list_ij, pgf_list_kl, pgf_product_list, nsgfl_a, nsgfl_b, nsgfl_c, nsgfl_d, sphi_a_ext, sphi_b_ext, sphi_c_ext, sphi_d_ext, ee_work, ee_work2, ee_buffer1, ee_buffer2, ee_primitives_tmp, nimages, do_periodic)
	calculates two-electron integrals of a quartet/shell using the library lib_int in the periodic case
subroutine, public	forces4 (context, ra, rb, rc, rd, npgfa, npgfb, npgfc, npgfd, la_min, la_max, lb_min, lb_max, lc_min, lc_max, ld_min, ld_max, nsgfa, nsgfb, nsgfc, nsgfd, sphi_a_u1, sphi_a_u2, sphi_a_u3, sphi_b_u1, sphi_b_u2, sphi_b_u3, sphi_c_u1, sphi_c_u2, sphi_c_u3, sphi_d_u1, sphi_d_u2, sphi_d_u3, zeta, zetb, zetc, zetd, primitive_integrals, potential_parameter, neighbor_cells, screen1, screen2, eps_schwarz, max_contraction_val, cart_estimate, cell, neris_tmp, log10_pmax, log10_eps_schwarz, r1_pgf, r2_pgf, pgf1, pgf2, pgf_list_ij, pgf_list_kl, pgf_product_list, nsgfl_a, nsgfl_b, nsgfl_c, nsgfl_d, sphi_a_ext, sphi_b_ext, sphi_c_ext, sphi_d_ext, ede_work, ede_work2, ede_work_forces, ede_buffer1, ede_buffer2, ede_primitives_tmp, nimages, do_periodic, use_virial, ede_work_virial, ede_work2_virial, ede_primitives_tmp_virial, primitive_integrals_virial, cart_estimate_virial)
	...

Variables
integer, save, public	pgf_product_list_size = 128

Detailed Description

Prepare and evaluate screened four-center Gaussian integrals and derivatives.

Function/Subroutine Documentation

min_image_gap_sq()

pure real(dp) function, public four_center_integral_methods::min_image_gap_sq	(	real(dp), dimension(3), intent(in)	r,
		real(dp), dimension(3, 3), intent(in)	hmat )

Smallest increase of |r|**2 when r is moved to any other periodic image of an orthorhombic, fully periodic cell, i.e. min over n /= 0 of |r - hmat*n|**2 - |r|**2. Exact if r is a minimum-image vector (|r(i)| <= |hmat(i,i)|/2); negative otherwise.

Parameters

r	displacement vector
hmat	cell matrix; its diagonal entries are signed cell-vector components

Returns

the squared-distance gap to the nearest other periodic image

Definition at line 329 of file four_center_integral_methods.F.

coulomb4()

subroutine, public four_center_integral_methods::coulomb4	(	type(four_center_integral_context_type)	context,
		real(dp), dimension(3), intent(in)	ra,
		real(dp), dimension(3), intent(in)	rb,
		real(dp), dimension(3), intent(in)	rc,
		real(dp), dimension(3), intent(in)	rd,
		integer, intent(in)	npgfa,
		integer, intent(in)	npgfb,
		integer, intent(in)	npgfc,
		integer, intent(in)	npgfd,
		integer, intent(in)	la_min,
		integer, intent(in)	la_max,
		integer, intent(in)	lb_min,
		integer, intent(in)	lb_max,
		integer, intent(in)	lc_min,
		integer, intent(in)	lc_max,
		integer, intent(in)	ld_min,
		integer, intent(in)	ld_max,
		integer, intent(in)	nsgfa,
		integer, intent(in)	nsgfb,
		integer, intent(in)	nsgfc,
		integer, intent(in)	nsgfd,
		integer, intent(in)	sphi_a_u1,
		integer, intent(in)	sphi_a_u2,
		integer, intent(in)	sphi_a_u3,
		integer, intent(in)	sphi_b_u1,
		integer, intent(in)	sphi_b_u2,
		integer, intent(in)	sphi_b_u3,
		integer, intent(in)	sphi_c_u1,
		integer, intent(in)	sphi_c_u2,
		integer, intent(in)	sphi_c_u3,
		integer, intent(in)	sphi_d_u1,
		integer, intent(in)	sphi_d_u2,
		integer, intent(in)	sphi_d_u3,
		real(dp), dimension(1:npgfa), intent(in)	zeta,
		real(dp), dimension(1:npgfb), intent(in)	zetb,
		real(dp), dimension(1:npgfc), intent(in)	zetc,
		real(dp), dimension(1:npgfd), intent(in)	zetd,
		real(dp), dimension(nsgfa, nsgfb, nsgfc, nsgfd)	primitive_integrals,
		type(coulomb_operator_type)	potential_parameter,
		type(eri4_cell_type), dimension(:), pointer	neighbor_cells,
		real(dp), dimension(2), intent(in)	screen1,
		real(dp), dimension(2), intent(in)	screen2,
		real(dp), intent(in)	eps_schwarz,
		real(dp), intent(in)	max_contraction_val,
		real(dp)	cart_estimate,
		type(cell_type), pointer	cell,
		integer(int_8)	neris_tmp,
		real(dp), intent(in)	log10_pmax,
		real(dp), intent(in)	log10_eps_schwarz,
		type(eri4_screen_coeff_type), dimension(:, :), pointer	r1_pgf,
		type(eri4_screen_coeff_type), dimension(:, :), pointer	r2_pgf,
		type(eri4_screen_coeff_type), dimension(:, :), pointer	pgf1,
		type(eri4_screen_coeff_type), dimension(:, :), pointer	pgf2,
		type(eri4_pgf_pair_type), dimension(*)	pgf_list_ij,
		type(eri4_pgf_pair_type), dimension(*)	pgf_list_kl,
		type(eri4_pgf_product_type), dimension(:), intent(inout), allocatable	pgf_product_list,
		integer, dimension(0:), intent(in)	nsgfl_a,
		integer, dimension(0:), intent(in)	nsgfl_b,
		integer, dimension(0:), intent(in)	nsgfl_c,
		integer, dimension(0:), intent(in)	nsgfl_d,
		real(dp), dimension(sphi_a_u1, sphi_a_u2, sphi_a_u3), intent(in)	sphi_a_ext,
		real(dp), dimension(sphi_b_u1, sphi_b_u2, sphi_b_u3), intent(in)	sphi_b_ext,
		real(dp), dimension(sphi_c_u1, sphi_c_u2, sphi_c_u3), intent(in)	sphi_c_ext,
		real(dp), dimension(sphi_d_u1, sphi_d_u2, sphi_d_u3), intent(in)	sphi_d_ext,
		real(dp), dimension(*)	ee_work,
		real(dp), dimension(*)	ee_work2,
		real(dp), dimension(*)	ee_buffer1,
		real(dp), dimension(*)	ee_buffer2,
		real(dp), dimension(*)	ee_primitives_tmp,
		integer, dimension(*)	nimages,
		logical, intent(in)	do_periodic )

calculates two-electron integrals of a quartet/shell using the library lib_int in the periodic case

Parameters

context	four-center integral context
ra	...
rb	...
rc	...
rd	...
npgfa	...
npgfb	...
npgfc	...
npgfd	...
la_min	...
la_max	...
lb_min	...
lb_max	...
lc_min	...
lc_max	...
ld_min	...
ld_max	...
nsgfa	...
nsgfb	...
nsgfc	...
nsgfd	...
sphi_a_u1	...
sphi_a_u2	...
sphi_a_u3	...
sphi_b_u1	...
sphi_b_u2	...
sphi_b_u3	...
sphi_c_u1	...
sphi_c_u2	...
sphi_c_u3	...
sphi_d_u1	...
sphi_d_u2	...
sphi_d_u3	...
zeta	...
zetb	...
zetc	...
zetd	...
primitive_integrals	array of primitive_integrals
potential_parameter	contains info for libint
neighbor_cells	Periodic images
screen1	set based coefficients for near field screening
screen2	set based coefficients for near field screening
eps_schwarz	threshold
max_contraction_val	maximum multiplication factor for cart -> sph
cart_estimate	maximum calculated integral value
cell	cell
neris_tmp	counter for calculated cart integrals
log10_pmax	logarithm of initial p matrix max element
log10_eps_schwarz	log of threshold
R1_pgf	coefficients for radii of product distribution function
R2_pgf	coefficients for radii of product distribution function
pgf1	schwarz coefficients pgf basid
pgf2	schwarz coefficients pgf basid
pgf_list_ij	...
pgf_list_kl	...
pgf_product_list	...
nsgfl_a	...
nsgfl_b	...
nsgfl_c	...
nsgfl_d	...
sphi_a_ext	...
sphi_b_ext	...
sphi_c_ext	...
sphi_d_ext	...
ee_work	...
ee_work2	...
ee_buffer1	...
ee_buffer2	...
ee_primitives_tmp	...
nimages	...
do_periodic	...

History

11.2006 created [Manuel Guidon] 02.2009 completely rewritten screening part [Manuel Guidon]

Author

Manuel Guidon

Definition at line 420 of file four_center_integral_methods.F.

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forces4()

subroutine, public four_center_integral_methods::forces4	(	type(four_center_integral_context_type)	context,
		real(dp), dimension(3), intent(in)	ra,
		real(dp), dimension(3), intent(in)	rb,
		real(dp), dimension(3), intent(in)	rc,
		real(dp), dimension(3), intent(in)	rd,
		integer, intent(in)	npgfa,
		integer, intent(in)	npgfb,
		integer, intent(in)	npgfc,
		integer, intent(in)	npgfd,
		integer, intent(in)	la_min,
		integer, intent(in)	la_max,
		integer, intent(in)	lb_min,
		integer, intent(in)	lb_max,
		integer, intent(in)	lc_min,
		integer, intent(in)	lc_max,
		integer, intent(in)	ld_min,
		integer, intent(in)	ld_max,
		integer, intent(in)	nsgfa,
		integer, intent(in)	nsgfb,
		integer, intent(in)	nsgfc,
		integer, intent(in)	nsgfd,
		integer, intent(in)	sphi_a_u1,
		integer, intent(in)	sphi_a_u2,
		integer, intent(in)	sphi_a_u3,
		integer, intent(in)	sphi_b_u1,
		integer, intent(in)	sphi_b_u2,
		integer, intent(in)	sphi_b_u3,
		integer, intent(in)	sphi_c_u1,
		integer, intent(in)	sphi_c_u2,
		integer, intent(in)	sphi_c_u3,
		integer, intent(in)	sphi_d_u1,
		integer, intent(in)	sphi_d_u2,
		integer, intent(in)	sphi_d_u3,
		real(dp), dimension(1:npgfa), intent(in)	zeta,
		real(dp), dimension(1:npgfb), intent(in)	zetb,
		real(dp), dimension(1:npgfc), intent(in)	zetc,
		real(dp), dimension(1:npgfd), intent(in)	zetd,
		real(dp), dimension(nsgfa, nsgfb, nsgfc, nsgfd, 12)	primitive_integrals,
		type(coulomb_operator_type)	potential_parameter,
		type(eri4_cell_type), dimension(:), pointer	neighbor_cells,
		real(dp), dimension(2), intent(in)	screen1,
		real(dp), dimension(2), intent(in)	screen2,
		real(dp), intent(in)	eps_schwarz,
		real(dp), intent(in)	max_contraction_val,
		real(dp)	cart_estimate,
		type(cell_type), pointer	cell,
		integer(int_8)	neris_tmp,
		real(dp), intent(in)	log10_pmax,
		real(dp), intent(in)	log10_eps_schwarz,
		type(eri4_screen_coeff_type), dimension(:, :), pointer	r1_pgf,
		type(eri4_screen_coeff_type), dimension(:, :), pointer	r2_pgf,
		type(eri4_screen_coeff_type), dimension(:, :), pointer	pgf1,
		type(eri4_screen_coeff_type), dimension(:, :), pointer	pgf2,
		type(eri4_pgf_pair_type), dimension(*)	pgf_list_ij,
		type(eri4_pgf_pair_type), dimension(*)	pgf_list_kl,
		type(eri4_pgf_product_type), dimension(:), intent(inout), allocatable	pgf_product_list,
		integer, dimension(0:), intent(in)	nsgfl_a,
		integer, dimension(0:), intent(in)	nsgfl_b,
		integer, dimension(0:), intent(in)	nsgfl_c,
		integer, dimension(0:), intent(in)	nsgfl_d,
		real(dp), dimension(sphi_a_u1, sphi_a_u2, sphi_a_u3), intent(in)	sphi_a_ext,
		real(dp), dimension(sphi_b_u1, sphi_b_u2, sphi_b_u3), intent(in)	sphi_b_ext,
		real(dp), dimension(sphi_c_u1, sphi_c_u2, sphi_c_u3), intent(in)	sphi_c_ext,
		real(dp), dimension(sphi_d_u1, sphi_d_u2, sphi_d_u3), intent(in)	sphi_d_ext,
		real(dp), dimension(*)	ede_work,
		real(dp), dimension(*)	ede_work2,
		real(dp), dimension(*)	ede_work_forces,
		real(dp), dimension(*)	ede_buffer1,
		real(dp), dimension(*)	ede_buffer2,
		real(dp), dimension(*)	ede_primitives_tmp,
		integer, dimension(*)	nimages,
		logical, intent(in)	do_periodic,
		logical, intent(in)	use_virial,
		real(dp), dimension(*)	ede_work_virial,
		real(dp), dimension(*)	ede_work2_virial,
		real(dp), dimension(*)	ede_primitives_tmp_virial,
		real(dp), dimension(nsgfa, nsgfb, nsgfc, nsgfd, 12, 3)	primitive_integrals_virial,
		real(dp)	cart_estimate_virial )

...

Parameters

context	four-center integral context
ra	...
rb	...
rc	...
rd	...
npgfa	...
npgfb	...
npgfc	...
npgfd	...
la_min	...
la_max	...
lb_min	...
lb_max	...
lc_min	...
lc_max	...
ld_min	...
ld_max	...
nsgfa	...
nsgfb	...
nsgfc	...
nsgfd	...
sphi_a_u1	...
sphi_a_u2	...
sphi_a_u3	...
sphi_b_u1	...
sphi_b_u2	...
sphi_b_u3	...
sphi_c_u1	...
sphi_c_u2	...
sphi_c_u3	...
sphi_d_u1	...
sphi_d_u2	...
sphi_d_u3	...
zeta	...
zetb	...
zetc	...
zetd	...
primitive_integrals	...
potential_parameter	...
neighbor_cells	...
screen1	...
screen2	...
eps_schwarz	...
max_contraction_val	...
cart_estimate	...
cell	...
neris_tmp	...
log10_pmax	...
log10_eps_schwarz	...
R1_pgf	...
R2_pgf	...
pgf1	...
pgf2	...
pgf_list_ij	...
pgf_list_kl	...
pgf_product_list	...
nsgfl_a	...
nsgfl_b	...
nsgfl_c	...
nsgfl_d	...
sphi_a_ext	...
sphi_b_ext	...
sphi_c_ext	...
sphi_d_ext	...
ede_work	...
ede_work2	...
ede_work_forces	...
ede_buffer1	...
ede_buffer2	...
ede_primitives_tmp	...
nimages	...
do_periodic	...
use_virial	...
ede_work_virial	...
ede_work2_virial	...
ede_primitives_tmp_virial	...
primitive_integrals_virial	...
cart_estimate_virial	...

Definition at line 643 of file four_center_integral_methods.F.

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Variable Documentation

pgf_product_list_size

integer, save, public four_center_integral_methods::pgf_product_list_size = 128

Definition at line 42 of file four_center_integral_methods.F.