Provides the low level routines to build both the exchange and the Coulomb Fock matrices.. This routines support d-orbitals and should be changed only if one knows exactly what he is doing.. More...

Functions/Subroutines
subroutine, public	fock2_1el (sepi, sepj, rij, ksi_block, ksj_block, pi_block, pj_block, ecore, itype, anag, se_int_control, se_taper, store_int_env)
	Construction of 2-center 1-electron Fock Matrix.

subroutine, public	dfock2_1el (sepi, sepj, rij, pi_block, pj_block, itype, anag, se_int_control, se_taper, force, delta)
	Derivatives of 2-center 1-electron Fock Matrix.

subroutine, public	fock1_2el (sep, p_tot, p_mat, f_mat, factor)
	Construction of 1-center 2-electron Fock Matrix.

subroutine, public	fock2_1el_ew (sep, rij, ks_block, p_block, ecore, itype, anag, se_int_control, se_taper, store_int_env)
	Construction of 2-center 1-electron Fock Matrix (Ewald self term)

subroutine, public	fock2c_ew (sep, rij, p_tot, f_mat, factor, anag, se_int_control, se_taper, store_int_env)
	Construction of 2-center Fock Matrix - Coulomb Self Terms (Ewald)

subroutine, public	fock2c (sepi, sepj, rij, switch, pi_tot, fi_mat, pj_tot, fj_mat, factor, anag, se_int_control, se_taper, store_int_env)
	Construction of 2-center Fock Matrix - Coulomb Terms.

subroutine, public	dfock2c (sepi, sepj, rij, switch, pi_tot, pj_tot, factor, anag, se_int_control, se_taper, force, delta)
	Derivatives of 2-center Fock Matrix - Coulomb Terms.

subroutine, public	fock2e (sepi, sepj, rij, switch, isize, pi_mat, fi_mat, factor, anag, se_int_control, se_taper, store_int_env)
	Construction of 2-center Fock Matrix - General Driver.

subroutine, public	dfock2e (sepi, sepj, rij, switch, isize, pi_mat, factor, anag, se_int_control, se_taper, force, delta)
	Derivatives of 2-center Fock Matrix - General Driver.

subroutine, public	fock2_1el_r3 (sepi, sepj, ksi_block, ksj_block, pi_block, pj_block, e1b, e2a, ecore, rp)
	Construction of 2-center 1-electron Fock Matrix for the residual (1/R^3) integral part.

subroutine, public	dfock2_1el_r3 (sepi, sepj, drp, pi_block, pj_block, force, e1b, e2a)
	Derivatives of 2-center 1-electron Fock Matrix residual (1/R^3) integral part.

subroutine, public	fock2c_r3 (sepi, sepj, switch, pi_tot, fi_mat, pj_tot, fj_mat, factor, w, rp)
	Construction of 2-center Fock Matrix - Coulomb Terms for the residual (1/R^3) integral part.

subroutine, public	dfock2c_r3 (sepi, sepj, switch, pi_tot, pj_tot, factor, w, drp, force)
	Derivatives of 2-center Fock Matrix - Coulomb Terms for the residual (1/R^3) integral part.

subroutine, public	se_coulomb_ij_interaction (atom_a, atom_b, my_task, do_forces, do_efield, do_stress, charges, dipoles, quadrupoles, force_ab, efield0, efield1, efield2, rab2, rab, integral_value, ptens11, ptens12, ptens13, ptens21, ptens22, ptens23, ptens31, ptens32, ptens33)
	Coulomb interaction multipolar correction.

Detailed Description

Provides the low level routines to build both the exchange and the Coulomb Fock matrices.. This routines support d-orbitals and should be changed only if one knows exactly what he is doing..

Author: Teodoro Laino [tlaino] (05.2009) - Split and module reorganization

History: Teodoro Laino (04.2008) [tlaino] - University of Zurich : d-orbitals Teodoro Laino (09.2008) [tlaino] - University of Zurich : Speed-up Teodoro Laino (09.2008) [tlaino] - University of Zurich : Periodic SE

Function/Subroutine Documentation

◆ fock2_1el()

subroutine, public se_fock_matrix_integrals::fock2_1el	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(kind=dp), dimension(3), intent(in)	rij,
		real(kind=dp), dimension(:, :), pointer	ksi_block,
		real(kind=dp), dimension(:, :), pointer	ksj_block,
		real(kind=dp), dimension(sepi%natorb, sepi%natorb), intent(in)	pi_block,
		real(kind=dp), dimension(sepj%natorb, sepj%natorb), intent(in)	pj_block,
		real(kind=dp), dimension(2), intent(inout)	ecore,
		integer, intent(in)	itype,
		logical, intent(in)	anag,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper,
		type(semi_empirical_si_type), pointer	store_int_env
	)

Construction of 2-center 1-electron Fock Matrix.

Parameters

sepi	...
sepj	...
rij	...
ksi_block	DIMENSION(sepinatorb, sepinatorb)
ksj_block	DIMENSION(sepinatorb, sepinatorb)
pi_block	...
pj_block	...
ecore	...
itype	...
anag	...
se_int_control	...
se_taper	...
store_int_env	...

Date: 04.2008 [tlaino]

Author: Teodoro Laino [tlaino] - University of Zurich

Definition at line 63 of file se_fock_matrix_integrals.F.

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◆ dfock2_1el()

subroutine, public se_fock_matrix_integrals::dfock2_1el	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(kind=dp), dimension(3), intent(in)	rij,
		real(kind=dp), dimension(sepi%natorb, sepi%natorb), intent(in)	pi_block,
		real(kind=dp), dimension(sepj%natorb, sepj%natorb), intent(in)	pj_block,
		integer, intent(in)	itype,
		logical, intent(in)	anag,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper,
		real(kind=dp), dimension(3), intent(inout)	force,
		real(kind=dp), intent(in)	delta
	)

Derivatives of 2-center 1-electron Fock Matrix.

Parameters

sepi	...
sepj	...
rij	...
pi_block	...
pj_block	...
itype	...
anag	...
se_int_control	...
se_taper	...
force	...
delta	...

Date: 04.2008 [tlaino]

Author: Teodoro Laino [tlaino] - University of Zurich

Definition at line 141 of file se_fock_matrix_integrals.F.

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◆ fock1_2el()

subroutine, public se_fock_matrix_integrals::fock1_2el	(	type(semi_empirical_type), pointer	sep,
		real(kind=dp), dimension(45, 45), intent(in)	p_tot,
		real(kind=dp), dimension(sep%natorb, sep%natorb), intent(in)	p_mat,
		real(kind=dp), dimension(:, :), pointer	f_mat,
		real(kind=dp), intent(in)	factor
	)

Construction of 1-center 2-electron Fock Matrix.

Parameters

sep	...
p_tot	...
p_mat	...
f_mat	DIMENSION(sepnatorb, sepnatorb)
factor	...

Date: 04.2008 [tlaino]

Author: Teodoro Laino [tlaino] - University of Zurich

Definition at line 217 of file se_fock_matrix_integrals.F.

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◆ fock2_1el_ew()

subroutine, public se_fock_matrix_integrals::fock2_1el_ew	(	type(semi_empirical_type), pointer	sep,
		real(kind=dp), dimension(3), intent(in)	rij,
		real(kind=dp), dimension(:, :), pointer	ks_block,
		real(kind=dp), dimension(sep%natorb, sep%natorb), intent(in)	p_block,
		real(kind=dp), intent(inout)	ecore,
		integer, intent(in)	itype,
		logical, intent(in)	anag,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper,
		type(semi_empirical_si_type), pointer	store_int_env
	)

Construction of 2-center 1-electron Fock Matrix (Ewald self term)

Parameters

sep	...
rij	...
ks_block	DIMENSION(sepnatorb, sepnatorb)
p_block	...
ecore	...
itype	...
anag	...
se_int_control	...
se_taper	...
store_int_env	...

Date: 04.2009 [jgh]

Author: jgh - University of Zurich

Definition at line 287 of file se_fock_matrix_integrals.F.

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◆ fock2c_ew()

subroutine, public se_fock_matrix_integrals::fock2c_ew	(	type(semi_empirical_type), pointer	sep,
		real(kind=dp), dimension(3), intent(in)	rij,
		real(kind=dp), dimension(45, 45), intent(in)	p_tot,
		real(kind=dp), dimension(:, :), pointer	f_mat,
		real(kind=dp), intent(in)	factor,
		logical, intent(in)	anag,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper,
		type(semi_empirical_si_type), pointer	store_int_env
	)

Construction of 2-center Fock Matrix - Coulomb Self Terms (Ewald)

Parameters

sep	...
rij	...
p_tot	...
f_mat	DIMENSION(sepnatorb, sepnatorb)
factor	...
anag	...
se_int_control	...
se_taper	...
store_int_env	...

Date: 04.2009 [jgh]

Author: jgh - University of Zurich

Definition at line 345 of file se_fock_matrix_integrals.F.

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◆ fock2c()

subroutine, public se_fock_matrix_integrals::fock2c	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(kind=dp), dimension(3), intent(in)	rij,
		logical, intent(in)	switch,
		real(kind=dp), dimension(45, 45), intent(in)	pi_tot,
		real(kind=dp), dimension(:, :), pointer	fi_mat,
		real(kind=dp), dimension(45, 45), intent(in)	pj_tot,
		real(kind=dp), dimension(:, :), pointer	fj_mat,
		real(kind=dp), intent(in)	factor,
		logical, intent(in)	anag,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper,
		type(semi_empirical_si_type), pointer	store_int_env
	)

Construction of 2-center Fock Matrix - Coulomb Terms.

Parameters

sepi	...
sepj	...
rij	...
switch	...
pi_tot	...
fi_mat	DIMENSION(sepinatorb, sepinatorb)
pj_tot	DIMENSION(sepjnatorb, sepjnatorb)
fj_mat	...
factor	...
anag	...
se_int_control	...
se_taper	...
store_int_env	...

Date: 04.2008 [tlaino]

Author: Teodoro Laino [tlaino] - University of Zurich

Definition at line 415 of file se_fock_matrix_integrals.F.

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◆ dfock2c()

subroutine, public se_fock_matrix_integrals::dfock2c	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(kind=dp), dimension(3), intent(in)	rij,
		logical, intent(in)	switch,
		real(kind=dp), dimension(45, 45), intent(in)	pi_tot,
		real(kind=dp), dimension(45, 45), intent(in)	pj_tot,
		real(kind=dp), intent(in)	factor,
		logical, intent(in)	anag,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper,
		real(kind=dp), dimension(3), intent(inout)	force,
		real(kind=dp), intent(in)	delta
	)

Derivatives of 2-center Fock Matrix - Coulomb Terms.

Parameters

sepi	...
sepj	...
rij	...
switch	...
pi_tot	...
pj_tot	...
factor	...
anag	...
se_int_control	...
se_taper	...
force	...
delta	...

Date: 04.2008 [tlaino]

Author: Teodoro Laino [tlaino] - University of Zurich

Definition at line 505 of file se_fock_matrix_integrals.F.

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◆ fock2e()

subroutine, public se_fock_matrix_integrals::fock2e	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(kind=dp), dimension(3), intent(in)	rij,
		logical, intent(in)	switch,
		integer, dimension(2), intent(in)	isize,
		real(kind=dp), dimension(isize(1), isize(2)), intent(in)	pi_mat,
		real(kind=dp), dimension(:, :), pointer	fi_mat,
		real(kind=dp), intent(in)	factor,
		logical, intent(in)	anag,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper,
		type(semi_empirical_si_type), pointer	store_int_env
	)

Construction of 2-center Fock Matrix - General Driver.

Parameters

sepi	...
sepj	...
rij	...
switch	...
isize	...
pi_mat	...
fi_mat	DIMENSION(isize(1), isize(2))
factor	...
anag	...
se_int_control	...
se_taper	...
store_int_env	...

Date: 04.2008 [tlaino]

Author: Teodoro Laino [tlaino] - University of Zurich

Definition at line 593 of file se_fock_matrix_integrals.F.

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◆ dfock2e()

subroutine, public se_fock_matrix_integrals::dfock2e	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(kind=dp), dimension(3), intent(in)	rij,
		logical, intent(in)	switch,
		integer, dimension(2), intent(in)	isize,
		real(kind=dp), dimension(isize(1), isize(2)), intent(in)	pi_mat,
		real(kind=dp), intent(in)	factor,
		logical, intent(in)	anag,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper,
		real(kind=dp), dimension(3), intent(inout)	force,
		real(kind=dp), intent(in)	delta
	)

Derivatives of 2-center Fock Matrix - General Driver.

Parameters

sepi	...
sepj	...
rij	...
switch	...
isize	...
pi_mat	...
factor	...
anag	...
se_int_control	...
se_taper	...
force	...
delta	...

Date: 04.2008 [tlaino]

Author: Teodoro Laino [tlaino] - University of Zurich

Definition at line 677 of file se_fock_matrix_integrals.F.

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◆ fock2_1el_r3()

subroutine, public se_fock_matrix_integrals::fock2_1el_r3	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(kind=dp), dimension(:, :), pointer	ksi_block,
		real(kind=dp), dimension(:, :), pointer	ksj_block,
		real(kind=dp), dimension(sepi%natorb, sepi%natorb), intent(in)	pi_block,
		real(kind=dp), dimension(sepj%natorb, sepj%natorb), intent(in)	pj_block,
		real(kind=dp), dimension(:), intent(in)	e1b,
		real(kind=dp), dimension(:), intent(in)	e2a,
		real(kind=dp), dimension(2), intent(inout)	ecore,
		real(kind=dp), intent(in)	rp
	)

Construction of 2-center 1-electron Fock Matrix for the residual (1/R^3) integral part.

Parameters

sepi	...
sepj	...
ksi_block	DIMENSION(sepinatorb, sepinatorb)
ksj_block	DIMENSION(sepjnatorb, sepjnatorb)
pi_block	...
pj_block	...
e1b	...
e2a	...
ecore	...
rp	...

Date: 12.2008 [tlaino]

Author: Teodoro Laino [tlaino]

Definition at line 778 of file se_fock_matrix_integrals.F.

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◆ dfock2_1el_r3()

subroutine, public se_fock_matrix_integrals::dfock2_1el_r3	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(kind=dp), dimension(3), intent(in)	drp,
		real(kind=dp), dimension(sepi%natorb, sepi%natorb), intent(in)	pi_block,
		real(kind=dp), dimension(sepj%natorb, sepj%natorb), intent(in)	pj_block,
		real(kind=dp), dimension(3), intent(inout)	force,
		real(kind=dp), dimension(:), intent(in)	e1b,
		real(kind=dp), dimension(:), intent(in)	e2a
	)

Derivatives of 2-center 1-electron Fock Matrix residual (1/R^3) integral part.

Parameters

sepi	...
sepj	...
drp	...
pi_block	...
pj_block	...
force	...
e1b	...
e2a	...

Date: 12.2008 [tlaino]

Author: Teodoro Laino [tlaino]

Definition at line 830 of file se_fock_matrix_integrals.F.

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◆ fock2c_r3()

subroutine, public se_fock_matrix_integrals::fock2c_r3	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		logical, intent(in)	switch,
		real(kind=dp), dimension(45, 45), intent(in)	pi_tot,
		real(kind=dp), dimension(:, :), pointer	fi_mat,
		real(kind=dp), dimension(45, 45), intent(in)	pj_tot,
		real(kind=dp), dimension(:, :), pointer	fj_mat,
		real(kind=dp), intent(in)	factor,
		real(kind=dp), dimension(81), intent(in)	w,
		real(kind=dp), intent(in)	rp
	)

Construction of 2-center Fock Matrix - Coulomb Terms for the residual (1/R^3) integral part.

Parameters

sepi	...
sepj	...
switch	...
pi_tot	...
fi_mat	DIMENSION(sepinatorb, sepinatorb)
pj_tot	...
fj_mat	DIMENSION(sepjnatorb, sepjnatorb)
factor	...
w	...
rp	...

Date: 12.2008 [tlaino]

Author: Teodoro Laino [tlaino]

Definition at line 887 of file se_fock_matrix_integrals.F.

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◆ dfock2c_r3()

subroutine, public se_fock_matrix_integrals::dfock2c_r3	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		logical, intent(in)	switch,
		real(kind=dp), dimension(45, 45), intent(in)	pi_tot,
		real(kind=dp), dimension(45, 45), intent(in)	pj_tot,
		real(kind=dp), intent(in)	factor,
		real(kind=dp), dimension(81), intent(in)	w,
		real(kind=dp), dimension(3), intent(in)	drp,
		real(kind=dp), dimension(3), intent(inout)	force
	)

Derivatives of 2-center Fock Matrix - Coulomb Terms for the residual (1/R^3) integral part.

Parameters

sepi	...
sepj	...
switch	...
pi_tot	...
pj_tot	...
factor	...
w	...
drp	...
force	...

Date: 12.2008 [tlaino]

Author: Teodoro Laino [tlaino]

Definition at line 956 of file se_fock_matrix_integrals.F.

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◆ se_coulomb_ij_interaction()

subroutine, public se_fock_matrix_integrals::se_coulomb_ij_interaction	(	integer, intent(in)	atom_a,
		integer, intent(in)	atom_b,
		logical, dimension(3)	my_task,
		logical, intent(in)	do_forces,
		logical, intent(in)	do_efield,
		logical, intent(in)	do_stress,
		real(kind=dp), dimension(:), pointer	charges,
		real(kind=dp), dimension(:, :), pointer	dipoles,
		real(kind=dp), dimension(:, :, :), pointer	quadrupoles,
		real(kind=dp), dimension(3), intent(out)	force_ab,
		real(kind=dp), dimension(:), pointer	efield0,
		real(kind=dp), dimension(:, :), pointer	efield1,
		real(kind=dp), dimension(:, :), pointer	efield2,
		real(kind=dp), intent(in)	rab2,
		real(kind=dp), dimension(3), intent(in)	rab,
		real(kind=dp), intent(out), optional	integral_value,
		real(kind=dp), intent(inout)	ptens11,
		real(kind=dp), intent(inout)	ptens12,
		real(kind=dp), intent(inout)	ptens13,
		real(kind=dp), intent(inout)	ptens21,
		real(kind=dp), intent(inout)	ptens22,
		real(kind=dp), intent(inout)	ptens23,
		real(kind=dp), intent(inout)	ptens31,
		real(kind=dp), intent(inout)	ptens32,
		real(kind=dp), intent(inout)	ptens33
	)

Coulomb interaction multipolar correction.

Parameters

atom_a	...
atom_b	...
my_task	...
do_forces	...
do_efield	...
do_stress	...
charges	...
dipoles	...
quadrupoles	...
force_ab	...
efield0	...
efield1	...
efield2	...
rab2	...
rab	...
integral_value	...
ptens11	...
ptens12	...
ptens13	...
ptens21	...
ptens22	...
ptens23	...
ptens31	...
ptens32	...
ptens33	...

Date: 05.2009 [tlaino]

Author: Teodoro Laino [tlaino]

Definition at line 1042 of file se_fock_matrix_integrals.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ fock2_1el()

◆ dfock2_1el()

◆ fock1_2el()

◆ fock2_1el_ew()

◆ fock2c_ew()

◆ fock2c()

◆ dfock2c()

◆ fock2e()

◆ dfock2e()

◆ fock2_1el_r3()

◆ dfock2_1el_r3()

◆ fock2c_r3()

◆ dfock2c_r3()

◆ se_coulomb_ij_interaction()