hfx_derivatives Namespace Reference

Routines to calculate derivatives with respect to basis function origin. More...

Functions
subroutine, public	derivatives_four_center (qs_env, rho, hfx_section, para_env, irep, use_virial, adiabatic_rescale_factor, error)
	computes four center derivatives for a full basis set and updates the forcesfock_4c arrays. Uses all 8 eri symmetries
subroutine	forces4 (deriv, 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)
INTEGER(int_8)	get_1D_idx (i, j, N)
	Given a 2d index pair, this function returns a 1d index pair for a symmetric upper triangle NxN matrix The compiler should inline this function, therefore it appears in several modules.
subroutine	prefetch_density_matrix (ma_max, mb_max, mc_max, md_max, density, pbd, pbc, pad, pac, iatom, jatom, katom, latom, iset, jset, kset, lset, offset_bd_set, offset_bc_set, offset_ad_set, offset_ac_set, atomic_offset_bd, atomic_offset_bc, atomic_offset_ad, atomic_offset_ac)
	This routine prefetches density matrix elements, i.e. reshuffles the data in a way that they can be accessed later on in a cache friendly way.
subroutine	update_forces (ma_max, mb_max, mc_max, md_max, pbd, pbc, pad, pac, fac, prim, force, forces_map, coord)
	This routine updates the forces using bufferd density matrices.
subroutine	update_virial (ma_max, mb_max, mc_max, md_max, pbd, pbc, pad, pac, fac, prim, tmp_virial, coord, l)
	This routine updates the virial using bufferd density matrices.
Variables
CHARACTER(len=*), parameter, private	moduleN = 'hfx_derivatives'

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Detailed Description

Routines to calculate derivatives with respect to basis function origin.

History

04.2008 created [Manuel Guidon]

Author:

Manuel Guidon

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Function Documentation

subroutine,public hfx_derivatives::derivatives_four_center	(	TYPE(qs_environment_type),pointer	qs_env,
		TYPE(qs_rho_type),pointer	rho,
		TYPE(section_vals_type),pointer	hfx_section,
		TYPE(cp_para_env_type),pointer	para_env,
		INTEGER	irep,
		LOGICAL	use_virial,
		REAL(dp),intent(in),optional	adiabatic_rescale_factor,
		TYPE(cp_error_type),intent(inout)	error
	)

computes four center derivatives for a full basis set and updates the forcesfock_4c arrays. Uses all 8 eri symmetries

Parameters:

qs_env
ks_matrix
energy
rho	density matrix
hfx_section	HFX input section
para_env	para_env
irep	ID of HFX replica
adiabatic_rescale_factor	parameter used for MCY3 hybrid
error	variable to control error logging, stopping,... see module cp_error_handling

History

06.2007 created [Manuel Guidon] 08.2007 optimized load balance [Manuel Guidon] 02.2009 completely rewritten screening part [Manuel Guidon]

Author:

Manuel Guidon

Definition at line 105 of file hfx_derivatives.f90.

References hfx_types::alloc_containers(), hfx_pair_list_methods::build_pair_list(), hfx_load_balance_methods::collect_load_balance_info(), cp_output_handling::cp_p_file, CPPostcondition, hfx_types::dealloc_containers(), input_constants::do_hfx_potential_mix_cl_trunc, kinds::dp, error, forces4(), get_1D_idx(), hfx_communication::get_full_density(), get_pmax_val(), qs_environment_types::get_qs_env(), cp_files::get_unit_number(), hfx_compression_methods::hfx_add_mult_cache_elements(), hfx_types::hfx_init_container(), t_c_g0::init(), gamma::init_md_ftable(), hfx_types::init_t_c_g0_lmax, hfx_types::log_zero, dbcsr_machine::m_walltime(), orbital_pointers::ncoset, prefetch_density_matrix(), timings::timeset(), update_forces(), hfx_screening_methods::update_pmax_mat(), and update_virial().

Referenced by hfx_admm_utils::hfx_ks_matrix(), and xc_adiabatic_utils::rescale_xc_potential().

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subroutine hfx_derivatives::forces4	(	TYPE(lib_deriv)	deriv,
		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(hfx_potential_type)	potential_parameter,
		TYPE(hfx_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(hfx_screen_coeff_type),dimension(:, :),pointer	R1_pgf,
		TYPE(hfx_screen_coeff_type),dimension(:, :),pointer	R2_pgf,
		TYPE(hfx_screen_coeff_type),dimension(:, :),pointer	pgf1,
		TYPE(hfx_screen_coeff_type),dimension(:, :),pointer	pgf2,
		TYPE(hfx_pgf_list),dimension(*)	pgf_list_ij,
		TYPE(hfx_pgf_list),dimension(*)	pgf_list_kl,
		TYPE(hfx_pgf_product_list),dimension(*)	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
	)		[private]

Definition at line 1663 of file hfx_derivatives.f90.

References cell, hfx_libint_interface::evaluate_deriv_eri(), orbital_pointers::nco, and orbital_pointers::nso.

Referenced by derivatives_four_center().

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INTEGER(int_8) hfx_derivatives::get_1D_idx	(	INTEGER,intent(in)	i,
		INTEGER,intent(in)	j,
		INTEGER(int_8),intent(in)	N
	)		[private]

Given a 2d index pair, this function returns a 1d index pair for a symmetric upper triangle NxN matrix The compiler should inline this function, therefore it appears in several modules.

Parameters:

i,j	2d index
N	matrix size

History

03.2009 created [Manuel Guidon]

Author:

Manuel Guidon

Definition at line 1845 of file hfx_derivatives.f90.

Referenced by derivatives_four_center().

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subroutine hfx_derivatives::prefetch_density_matrix	(	INTEGER,intent(in)	ma_max,
		INTEGER,intent(in)	mb_max,
		INTEGER,intent(in)	mc_max,
		INTEGER,intent(in)	md_max,
		REAL(dp),dimension(:),intent(in)	density,
		REAL(dp),dimension(*),intent(inout)	pbd,
		REAL(dp),dimension(*),intent(inout)	pbc,
		REAL(dp),dimension(*),intent(inout)	pad,
		REAL(dp),dimension(*),intent(inout)	pac,
		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,
		INTEGER,dimension(:, :),pointer	offset_bd_set,
		INTEGER,dimension(:, :),pointer	offset_bc_set,
		INTEGER,dimension(:, :),pointer	offset_ad_set,
		INTEGER,dimension(:, :),pointer	offset_ac_set,
		INTEGER,intent(in)	atomic_offset_bd,
		INTEGER,intent(in)	atomic_offset_bc,
		INTEGER,intent(in)	atomic_offset_ad,
		INTEGER,intent(in)	atomic_offset_ac
	)		[private]

This routine prefetches density matrix elements, i.e. reshuffles the data in a way that they can be accessed later on in a cache friendly way.

Parameters:

pa1,pb1,pc1,pd1	offsets
ma_max,mb_max,mc_max,md_max,:	Size of matrix blocks
sgfa,sgfb,sgfc,sgfd	offsets
pbd,pbc,pad,pac	buffers that will contain P(b,d), P(b,c) ...

History

03.2009 created [Manuel Guidon]

Author:

Manuel Guidon

Definition at line 1869 of file hfx_derivatives.f90.

References mathconstants::fac.

Referenced by derivatives_four_center().

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subroutine hfx_derivatives::update_forces	(	INTEGER,intent(in)	ma_max,
		INTEGER,intent(in)	mb_max,
		INTEGER,intent(in)	mc_max,
		INTEGER,intent(in)	md_max,
		REAL(dp),dimension(*),intent(in)	pbd,
		REAL(dp),dimension(*),intent(in)	pbc,
		REAL(dp),dimension(*),intent(in)	pad,
		REAL(dp),dimension(*),intent(in)	pac,
		REAL(dp),intent(in)	fac,
		REAL(dp),dimension(ma_max*mb_max*mc_max *md_max),intent(in)	prim,
		TYPE(qs_force_type),dimension(:),pointer	force,
		INTEGER,dimension(4,2),intent(in)	forces_map,
		INTEGER,intent(in)	coord
	)		[private]

This routine updates the forces using bufferd density matrices.

Parameters:

ma_max,mb_max,mc_max,md_max,:	Size of matrix blocks
pbd,pbc,pad,pac	buffers that will contain P(b,d), P(b,c) ...
fac	mulitplication factor (spin, symmetry)
prim	primitve forces
force	storage loacation for forces
forces_map	index table
coord	which of the 12 coords to be updated

History

03.2009 created [Manuel Guidon]

Author:

Manuel Guidon

Definition at line 1999 of file hfx_derivatives.f90.

References mathconstants::fac.

Referenced by derivatives_four_center().

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subroutine hfx_derivatives::update_virial	(	INTEGER,intent(in)	ma_max,
		INTEGER,intent(in)	mb_max,
		INTEGER,intent(in)	mc_max,
		INTEGER,intent(in)	md_max,
		REAL(dp),dimension(*),intent(in)	pbd,
		REAL(dp),dimension(*),intent(in)	pbc,
		REAL(dp),dimension(*),intent(in)	pad,
		REAL(dp),dimension(*),intent(in)	pac,
		REAL(dp),intent(in)	fac,
		REAL(dp),dimension(ma_max*mb_max*mc_max *md_max),intent(in)	prim,
		REAL(dp),dimension(3,3)	tmp_virial,
		INTEGER,intent(in)	coord,
		INTEGER,intent(in)	l
	)		[private]

This routine updates the virial using bufferd density matrices.

Parameters:

ma_max,mb_max,mc_max,md_max,:	Size of matrix blocks
pbd,pbc,pad,pac	buffers that will contain P(b,d), P(b,c) ...
fac	mulitplication factor (spin, symmetry)
prim	primitve forces
force	storage loacation for forces
forces_map	index table
coord	which of the 12 coords to be updated

History

03.2009 created [Manuel Guidon]

Author:

Manuel Guidon

Definition at line 2054 of file hfx_derivatives.f90.

Referenced by derivatives_four_center().

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Variable Documentation

CHARACTER(len=*),parameter,private hfx_derivatives::moduleN = 'hfx_derivatives'

Definition at line 78 of file hfx_derivatives.f90.