libgint_wrapper Module Reference

Interface to the LibGint-Library. More...

Data Types
interface	libgint_get_fock_matrix
interface	libgint_set_density

Functions/Subroutines
subroutine, public	cp_libgint_init (actual_x_data)
	Sets libGint internal enviroment, must be called at least once before libGint can be used.
subroutine, public	libgint_update_env (fac, memory_parameter, do_periodic, cell, actual_x_data, nneighbors, max_pgf, natom, kind_of, particle_set, basis_parameter)
	Initialize and update the libGint computational environment. Must be called at least once after geo_change and before libGint can be used.
subroutine, public	libgint_coulomb4 (iatom, jatom, katom, latom, iset, jset, kset, lset, ra, rb, rc, rd, npgfa, npgfb, npgfc, npgfd, potential_parameter, screen1, screen2, log10_pmax, log10_eps_schwarz, pgf1, pgf2, neighbor_cells, cell, do_periodic, screened)
	Assign two-electron integrals of a quartet/shell to libGint.
subroutine, public	libgint_update_fock_matrix (symm_fac, iatom, jatom, katom, latom, iset, jset, kset, lset, atomic_offset_ac, atomic_offset_ad, atomic_offset_bc, atomic_offset_bd, offset_ac_set, offset_ad_set, offset_bc_set, offset_bd_set, nsgfa, nsgfb, nsgfc, nsgfd, la_min, la_max, lb_min, lb_max, lc_min, lc_max, ld_min, ld_max, nsgfl_a, nsgfl_b, nsgfl_c, nsgfl_d)
	The previous coulomb_4 function assigned an integral between primitive gaussian. Now we assign the nsgfa(iset)*b*c*d gcc integrals form this set, along with the Pac Pad Pbc Pbd density to the Kbd Kbc Kad Kac Fock matrix.

Detailed Description

Interface to the LibGint-Library.

History

10.2024 Created

Author

Marcello Puligheddu

Function/Subroutine Documentation

cp_libgint_init()

subroutine, public libgint_wrapper::cp_libgint_init

(

type(hfx_type), intent(in), pointer

actual_x_data

)

Sets libGint internal enviroment, must be called at least once before libGint can be used.

Parameters

[in]

actual_x_data

pointer to hfx_data

Definition at line 68 of file libgint_wrapper.F.

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libgint_update_env()

subroutine, public libgint_wrapper::libgint_update_env	(	real(dp)	fac,
		type(hfx_memory_type), pointer	memory_parameter,
		logical	do_periodic,
		type(cell_type), pointer	cell,
		type(hfx_type), pointer	actual_x_data,
		integer	nneighbors,
		integer	max_pgf,
		integer	natom,
		integer, dimension(:), allocatable	kind_of,
		type(particle_type), dimension(:), pointer	particle_set,
		type(hfx_basis_type), dimension(:), pointer	basis_parameter
	)

Initialize and update the libGint computational environment. Must be called at least once after geo_change and before libGint can be used.

This routine sets up data required by the libGint integral engine, including Hartree–Fock scaling factors, memory limits, periodic cell information, and per-atom/basis-set data. It also allocates CPU-side buffers (bra and ket) used for storing screened Gaussian primitive pairs.

Parameters

[in]	fac	Fraction of exact exchange
[in]	memory_parameter	Pointer to memory configuration
[in]	do_periodic	Logical flag: whether to consider pbc
[in]	cell	primitive simulation cell
[in]	actual_x_data	HF exchange data
[in]	nneighbors	Lattice points
[in]	max_pgf	Maximum number of primitive Gaussians per shel
[in]	natom	Number of atoms in the system
[in]	kind_of	Array mapping atom indices to atomic kinds
[in]	particle_set	particle set, we extract the positions
[in]	basis_parameter	gaussian basis set parameters

Definition at line 112 of file libgint_wrapper.F.

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libgint_coulomb4()

subroutine, public libgint_wrapper::libgint_coulomb4	(	integer, intent(in)	iatom,
		integer, intent(in)	jatom,
		integer, intent(in)	katom,
		integer, intent(in)	latom,
		integer, intent(in)	iset,
		integer, intent(in)	jset,
		integer, intent(in)	kset,
		integer, intent(in)	lset,
		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,
		type(hfx_potential_type)	potential_parameter,
		real(dp), dimension(2), intent(in)	screen1,
		real(dp), dimension(2), intent(in)	screen2,
		real(dp), intent(in)	log10_pmax,
		real(dp), intent(in)	log10_eps_schwarz,
		type(hfx_screen_coeff_type), dimension(:, :), pointer	pgf1,
		type(hfx_screen_coeff_type), dimension(:, :), pointer	pgf2,
		type(hfx_cell_type), dimension(:), pointer	neighbor_cells,
		type(cell_type), pointer	cell,
		logical, intent(in)	do_periodic,
		logical, intent(out)	screened
	)

Assign two-electron integrals of a quartet/shell to libGint.

First we build a list of ab primitives and cd primitives using build_pair_list_pbc_pgf These lists will contain (before screening) n_cell * npgf * npgf. We loop over both and send ab(g) | cd(h) to libgint, which will loop internally over n

Parameters

[in]	iatom	index of atom I / A
[in]	jatom	index of atom J / B
[in]	katom	index of atom K / C
[in]	latom	index of atom L / D
[in]	iset	index of the set for atom iatom we are adding
[in]	jset	index of the set for atom jatom we are adding
[in]	kset	index of the set for atom katom we are adding
[in]	lset	index of the set for atom latom we are adding
[in]	ra	position of atom iatom
[in]	rb	position of atom jatom
[in]	rc	position of atom katom
[in]	rd	position of atom latom
[in]	npgfa	number of gaussians in set iset of atom iatom
[in]	npgfb	number of gaussians in set jset of atom jatom
[in]	npgfc	number of gaussians in set kset of atom katom
[in]	npgfd	number of gaussians in set lset of atom latom
[in]	potential_parameter	information about the potential
[in]	screen1	screening information for AB pair
[in]	screen2	screening information for CD pair
[in]	log10_pmax	density screening factor
[in]	log10_eps_schwarz	screening tolerance
[in]	pgf1	screening information for each AB pair primitive
[in]	pgf2	screening information for each CD pair primitive
[in]	neighbor_cells	array with lattice vectors
[in]	cell	information about the simulation box
[in]	do_periodic	flag for pbc
[out]	screened	whether the whole quartet was screened out

Definition at line 310 of file libgint_wrapper.F.

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libgint_update_fock_matrix()

subroutine, public libgint_wrapper::libgint_update_fock_matrix	(	real(dp)	symm_fac,
		integer	iatom,
		integer	jatom,
		integer	katom,
		integer	latom,
		integer	iset,
		integer	jset,
		integer	kset,
		integer	lset,
		integer	atomic_offset_ac,
		integer	atomic_offset_ad,
		integer	atomic_offset_bc,
		integer	atomic_offset_bd,
		integer, dimension(:, :), pointer	offset_ac_set,
		integer, dimension(:, :), pointer	offset_ad_set,
		integer, dimension(:, :), pointer	offset_bc_set,
		integer, dimension(:, :), pointer	offset_bd_set,
		integer	nsgfa,
		integer	nsgfb,
		integer	nsgfc,
		integer	nsgfd,
		integer	la_min,
		integer	la_max,
		integer	lb_min,
		integer	lb_max,
		integer	lc_min,
		integer	lc_max,
		integer	ld_min,
		integer	ld_max,
		integer, dimension(:, :), pointer	nsgfl_a,
		integer, dimension(:, :), pointer	nsgfl_b,
		integer, dimension(:, :), pointer	nsgfl_c,
		integer, dimension(:, :), pointer	nsgfl_d
	)

The previous coulomb_4 function assigned an integral between primitive gaussian. Now we assign the nsgfa(iset)*b*c*d gcc integrals form this set, along with the Pac Pad Pbc Pbd density to the Kbd Kbc Kad Kac Fock matrix.

Parameters

[in]	symm_fac	simmetry factor from iatom=jatom and the like
[in]	iatom	index of atom A
[in]	jatom	index of atom B
[in]	katom	index of atom C
[in]	latom	index of atom D
[in]	iset	index of set for atom A
[in]	jset	index of set for atom B
[in]	kset	index of set for atom C
[in]	lset	index of set for atom D
[in]	atomic_offset_ac	global offset for the pair of A and C atom in the density ( and Fock) matrix
[in]	atomic_offset_ad	global offset for the pair of A and D atom in the density ( and Fock) matrix
[in]	atomic_offset_bc	global offset for the pair of B and C atom in the density ( and Fock) matrix
[in]	atomic_offset_bd	global offset for the pair of B and D atom in the density ( and Fock) matrix
[in]	offset_ac_set	matrix of sub_offset for sets in atomic_offset_ac
[in]	offset_ad_set	matrix of sub_offset for sets in atomic_offset_ad
[in]	offset_bc_set	matrix of sub_offset for sets in atomic_offset_bc
[in]	offset_bd_set	matrix of sub_offset for sets in atomic_offset_bd
[in]	nsgfa	total number of (spherical, contracted) integrals for iset. Used as leading dimension of the AC, AD sublock, depending on transposition
[in]	nsgfb	total number of (spherical, contracted) integrals for jset. Used as leading dimension of the BC, BD sublock, depending on transposition
[in]	nsgfc	total number of (spherical, contracted) integrals for kset. Used as leading dimension of the AC, BC sublock, depending on transposition
[in]	nsgfd	total number of (spherical, contracted) integrals for lset. Used as leading dimension of the AD, BD sublock, depending on transposition
[in]	la_min	minumum angular moment in set iset of atom A
[in]	la_max	maximum angular moment in set iset of atom A
[in]	lb_min	minumum angular moment in set iset of atom B
[in]	lb_max	maximum angular moment in set iset of atom B
[in]	lc_min	minumum angular moment in set iset of atom C
[in]	lc_max	maximum angular moment in set iset of atom C
[in]	ld_min	minumum angular moment in set iset of atom D
[in]	ld_max	maximum angular moment in set iset of atom D
[in]	nsgfl_a	matrix with the number of linear combinations of primitive gaussians for each angular moment for each set in atom A. We only read iset
[in]	nsgfl_b	matrix with the number of linear combinations of primitive gaussians for each angular moment for each set in atom B. We only read jset
[in]	nsgfl_c	matrix with the number of linear combinations of primitive gaussians for each angular moment for each set in atom C. We only read kset
[in]	nsgfl_d	matrix with the number of linear combinations of primitive gaussians for each angular moment for each set in atom D. We only read lset

Note

The atomic_offset_xy, offset_xy_set matrices provide set offsets which are combined with per-L and per linear combination offsets to produce the final indices into the dense (but block-sparse) density and Fock matrices

• The routine assumes Fortran column major order and contiguous storage for the per set density subblocks as described in the code comments.
• The code computes transposition flags to only use the lower part of P and K

Definition at line 496 of file libgint_wrapper.F.

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