libint_2c_3c Module Reference

2- and 3-center electron repulsion integral routines based on libint2 Currently available operators: Coulomb, Truncated Coulomb, Short Range (erfc), Overlap More...

Functions/Subroutines
subroutine, public	eri_3center (int_abc, la_min, la_max, npgfa, zeta, rpgfa, ra, lb_min, lb_max, npgfb, zetb, rpgfb, rb, lc_min, lc_max, npgfc, zetc, rpgfc, rc, dab, dac, dbc, lib, potential_parameter, int_abc_ext)
	Computes the 3-center electron repulsion integrals (ab|c) for a given set of cartesian gaussian orbitals. More...
subroutine, public	eri_3center_derivs (der_abc_1, der_abc_2, la_min, la_max, npgfa, zeta, rpgfa, ra, lb_min, lb_max, npgfb, zetb, rpgfb, rb, lc_min, lc_max, npgfc, zetc, rpgfc, rc, dab, dac, dbc, lib, potential_parameter, der_abc_1_ext, der_abc_2_ext)
	Computes the derivatives of the 3-center electron repulsion integrals (ab|c) for a given set of cartesian gaussian orbitals. Returns x,y,z derivatives for 1st and 2nd center. More...
subroutine, public	eri_2center (int_ab, la_min, la_max, npgfa, zeta, rpgfa, ra, lb_min, lb_max, npgfb, zetb, rpgfb, rb, dab, lib, potential_parameter)
	Computes the 2-center electron repulsion integrals (a|b) for a given set of cartesian gaussian orbitals. More...
pure logical function, public	compare_potential_types (potential1, potential2)
	Helper function to compare libint_potential_types. More...
subroutine, public	eri_2center_derivs (der_ab, la_min, la_max, npgfa, zeta, rpgfa, ra, lb_min, lb_max, npgfb, zetb, rpgfb, rb, dab, lib, potential_parameter)
	Computes the 2-center derivatives of the electron repulsion integrals (a|b) for a given set of cartesian gaussian orbitals. Returns the derivatives wrt to the first center. More...

Variables
real(kind=dp), parameter, public	cutoff_screen_factor = 1.0001_dp

Detailed Description

2- and 3-center electron repulsion integral routines based on libint2 Currently available operators: Coulomb, Truncated Coulomb, Short Range (erfc), Overlap

Author

A. Bussy (05.2019)

Function/Subroutine Documentation

eri_3center()

subroutine, public libint_2c_3c::eri_3center	(	real(dp), dimension(:, :, :), intent(inout)	int_abc,
		integer, intent(in)	la_min,
		integer, intent(in)	la_max,
		integer, intent(in)	npgfa,
		real(dp), dimension(:), intent(in)	zeta,
		real(dp), dimension(:), intent(in)	rpgfa,
		real(dp), dimension(3), intent(in)	ra,
		integer, intent(in)	lb_min,
		integer, intent(in)	lb_max,
		integer, intent(in)	npgfb,
		real(dp), dimension(:), intent(in)	zetb,
		real(dp), dimension(:), intent(in)	rpgfb,
		real(dp), dimension(3), intent(in)	rb,
		integer, intent(in)	lc_min,
		integer, intent(in)	lc_max,
		integer, intent(in)	npgfc,
		real(dp), dimension(:), intent(in)	zetc,
		real(dp), dimension(:), intent(in)	rpgfc,
		real(dp), dimension(3), intent(in)	rc,
		real(kind=dp), intent(in)	dab,
		real(kind=dp), intent(in)	dac,
		real(kind=dp), intent(in)	dbc,
		type(cp_libint_t), intent(inout)	lib,
		type(libint_potential_type), intent(in)	potential_parameter,
		real(dp), intent(inout), optional	int_abc_ext
	)

Computes the 3-center electron repulsion integrals (ab|c) for a given set of cartesian gaussian orbitals.

Parameters

int_abc	the integrals as array of cartesian orbitals (allocated before hand)
la_min	...
la_max	...
npgfa	...
zeta	...
rpgfa	...
ra	...
lb_min	...
lb_max	...
npgfb	...
zetb	...
rpgfb	...
rb	...
lc_min	...
lc_max	...
npgfc	...
zetc	...
rpgfc	...
rc	...
dab	...
dac	...
dbc	...
lib	the libint_t object for evaluation (assume that it is initialized outside)
potential_parameter	the info about the potential
int_abc_ext	the extremal value of int_abc, i.e., MAXVAL(ABS(int_abc))

Note

Prior to calling this routine, the cp_libint_t type passed as argument must be initialized, the libint library must be static initialized, and in case of truncated Coulomb operator, the latter must be initialized too

Definition at line 109 of file libint_2c_3c.F.

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eri_3center_derivs()

subroutine, public libint_2c_3c::eri_3center_derivs	(	real(dp), dimension(:, :, :, :), intent(inout)	der_abc_1,
		real(dp), dimension(:, :, :, :), intent(inout)	der_abc_2,
		integer, intent(in)	la_min,
		integer, intent(in)	la_max,
		integer, intent(in)	npgfa,
		real(dp), dimension(:), intent(in)	zeta,
		real(dp), dimension(:), intent(in)	rpgfa,
		real(dp), dimension(3), intent(in)	ra,
		integer, intent(in)	lb_min,
		integer, intent(in)	lb_max,
		integer, intent(in)	npgfb,
		real(dp), dimension(:), intent(in)	zetb,
		real(dp), dimension(:), intent(in)	rpgfb,
		real(dp), dimension(3), intent(in)	rb,
		integer, intent(in)	lc_min,
		integer, intent(in)	lc_max,
		integer, intent(in)	npgfc,
		real(dp), dimension(:), intent(in)	zetc,
		real(dp), dimension(:), intent(in)	rpgfc,
		real(dp), dimension(3), intent(in)	rc,
		real(kind=dp), intent(in)	dab,
		real(kind=dp), intent(in)	dac,
		real(kind=dp), intent(in)	dbc,
		type(cp_libint_t), intent(inout)	lib,
		type(libint_potential_type), intent(in)	potential_parameter,
		real(dp), dimension(3), intent(out), optional	der_abc_1_ext,
		real(dp), dimension(3), intent(out), optional	der_abc_2_ext
	)

Computes the derivatives of the 3-center electron repulsion integrals (ab|c) for a given set of cartesian gaussian orbitals. Returns x,y,z derivatives for 1st and 2nd center.

Parameters

der_abc_1	the derivatives for the 1st center (allocated before hand)
der_abc_2	the derivatives for the 2nd center (allocated before hand)
la_min	...
la_max	...
npgfa	...
zeta	...
rpgfa	...
ra	...
lb_min	...
lb_max	...
npgfb	...
zetb	...
rpgfb	...
rb	...
lc_min	...
lc_max	...
npgfc	...
zetc	...
rpgfc	...
rc	...
dab	...
dac	...
dbc	...
lib	the libint_t object for evaluation (assume that it is initialized outside)
potential_parameter	the info about the potential
der_abc_1_ext	the extremal value of der_abc_1, i.e., MAXVAL(ABS(der_abc_1))
der_abc_2_ext	...

Note

Prior to calling this routine, the cp_libint_t type passed as argument must be initialized, the libint library must be static initialized, and in case of truncated Coulomb operator, the latter must be initialized too. Note that the derivative wrt to the third center can be obtained via translational invariance

Definition at line 437 of file libint_2c_3c.F.

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eri_2center()

subroutine, public libint_2c_3c::eri_2center	(	real(dp), dimension(:, :), intent(inout)	int_ab,
		integer, intent(in)	la_min,
		integer, intent(in)	la_max,
		integer, intent(in)	npgfa,
		real(dp), dimension(:), intent(in)	zeta,
		real(dp), dimension(:), intent(in)	rpgfa,
		real(dp), dimension(3), intent(in)	ra,
		integer, intent(in)	lb_min,
		integer, intent(in)	lb_max,
		integer, intent(in)	npgfb,
		real(dp), dimension(:), intent(in)	zetb,
		real(dp), dimension(:), intent(in)	rpgfb,
		real(dp), dimension(3), intent(in)	rb,
		real(dp), intent(in)	dab,
		type(cp_libint_t), intent(inout)	lib,
		type(libint_potential_type), intent(in)	potential_parameter
	)

Computes the 2-center electron repulsion integrals (a|b) for a given set of cartesian gaussian orbitals.

Parameters

int_ab	the integrals as array of cartesian orbitals (allocated before hand)
la_min	...
la_max	...
npgfa	...
zeta	...
rpgfa	...
ra	...
lb_min	...
lb_max	...
npgfb	...
zetb	...
rpgfb	...
rb	...
dab	...
lib	the libint_t object for evaluation (assume that it is initialized outside)
potential_parameter	the info about the potential

Note

Prior to calling this routine, the cp_libint_t type passed as argument must be initialized, the libint library must be static initialized, and in case of truncated Coulomb operator, the latter must be initialized too

Definition at line 792 of file libint_2c_3c.F.

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compare_potential_types()

pure logical function, public libint_2c_3c::compare_potential_types	(	type(libint_potential_type), intent(in)	potential1,
		type(libint_potential_type), intent(in)	potential2
	)

Helper function to compare libint_potential_types.

Parameters

potential1	first potential
potential2	second potential

Returns

Boolean whether both potentials are equal

Definition at line 962 of file libint_2c_3c.F.

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eri_2center_derivs()

subroutine, public libint_2c_3c::eri_2center_derivs	(	real(dp), dimension(:, :, :), intent(inout)	der_ab,
		integer, intent(in)	la_min,
		integer, intent(in)	la_max,
		integer, intent(in)	npgfa,
		real(dp), dimension(:), intent(in)	zeta,
		real(dp), dimension(:), intent(in)	rpgfa,
		real(dp), dimension(3), intent(in)	ra,
		integer, intent(in)	lb_min,
		integer, intent(in)	lb_max,
		integer, intent(in)	npgfb,
		real(dp), dimension(:), intent(in)	zetb,
		real(dp), dimension(:), intent(in)	rpgfb,
		real(dp), dimension(3), intent(in)	rb,
		real(dp), intent(in)	dab,
		type(cp_libint_t), intent(inout)	lib,
		type(libint_potential_type), intent(in)	potential_parameter
	)

Computes the 2-center derivatives of the electron repulsion integrals (a|b) for a given set of cartesian gaussian orbitals. Returns the derivatives wrt to the first center.

Parameters

der_ab	the derivatives as array of cartesian orbitals (allocated before hand)
la_min	...
la_max	...
npgfa	...
zeta	...
rpgfa	...
ra	...
lb_min	...
lb_max	...
npgfb	...
zetb	...
rpgfb	...
rb	...
dab	...
lib	the libint_t object for evaluation (assume that it is initialized outside)
potential_parameter	the info about the potential

Note

Prior to calling this routine, the cp_libint_t type passed as argument must be initialized, the libint library must be static initialized, and in case of truncated Coulomb operator, the latter must be initialized too

Definition at line 1002 of file libint_2c_3c.F.

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Variable Documentation

cutoff_screen_factor

real(kind=dp), parameter, public libint_2c_3c::cutoff_screen_factor = 1.0001_dp

Definition at line 48 of file libint_2c_3c.F.