libgrpp_integrals Module Reference

Local and semi-local ECP integrals using the libgrpp library. More...

Functions/Subroutines
subroutine, public	libgrpp_local_integrals (la_max_set, la_min_set, npgfa, rpgfa, zeta, lb_max_set, lb_min_set, npgfb, rpgfb, zetb, npot_ecp, alpha_ecp, coeffs_ecp, nrpot_ecp, rpgfc, rab, dab, rac, dac, dbc, vab, pab, force_a, force_b)
	Local ECP integrals using libgrpp.
subroutine, public	libgrpp_semilocal_integrals (la_max_set, la_min_set, npgfa, rpgfa, zeta, lb_max_set, lb_min_set, npgfb, rpgfb, zetb, lmax_ecp, npot_ecp, alpha_ecp, coeffs_ecp, nrpot_ecp, rpgfc, rab, dab, rac, dac, dbc, vab, pab, force_a, force_b)
	Semi-local ECP integrals using libgrpp.
subroutine, public	libgrpp_local_forces_ref (la_max_set, la_min_set, npgfa, rpgfa, zeta, lb_max_set, lb_min_set, npgfb, rpgfb, zetb, npot_ecp, alpha_ecp, coeffs_ecp, nrpot_ecp, rpgfc, rab, dab, rac, dac, dbc, vab, pab, force_a, force_b)
	Reference local ECP force routine using l+-1 integrals. No call is made to the numerically unstable gradient routine of libgrpp. Calculates both the integrals and the forces.
subroutine, public	libgrpp_semilocal_forces_ref (la_max_set, la_min_set, npgfa, rpgfa, zeta, lb_max_set, lb_min_set, npgfb, rpgfb, zetb, lmax_ecp, npot_ecp, alpha_ecp, coeffs_ecp, nrpot_ecp, rpgfc, rab, dab, rac, dac, dbc, vab, pab, force_a, force_b)
	Reference semi-local ECP forces using l+-1 integrals. No call is made to the numerically unstable gradient routine of libgrpp. Calculates both the integrals and the forces.

Detailed Description

Local and semi-local ECP integrals using the libgrpp library.

Function/Subroutine Documentation

libgrpp_local_integrals()

subroutine, public libgrpp_integrals::libgrpp_local_integrals	(	integer, intent(in)	la_max_set,
		integer, intent(in)	la_min_set,
		integer, intent(in)	npgfa,
		real(kind=dp), dimension(:), intent(in)	rpgfa,
		real(kind=dp), dimension(:), intent(in)	zeta,
		integer, intent(in)	lb_max_set,
		integer, intent(in)	lb_min_set,
		integer, intent(in)	npgfb,
		real(kind=dp), dimension(:), intent(in)	rpgfb,
		real(kind=dp), dimension(:), intent(in)	zetb,
		integer, intent(in)	npot_ecp,
		real(kind=dp), dimension(1:npot_ecp), intent(in)	alpha_ecp,
		real(kind=dp), dimension(1:npot_ecp), intent(in)	coeffs_ecp,
		integer, dimension(1:npot_ecp), intent(in)	nrpot_ecp,
		real(kind=dp), intent(in)	rpgfc,
		real(kind=dp), dimension(3), intent(in)	rab,
		real(kind=dp), intent(in)	dab,
		real(kind=dp), dimension(3), intent(in)	rac,
		real(kind=dp), intent(in)	dac,
		real(kind=dp), intent(in)	dbc,
		real(kind=dp), dimension(:, :), intent(inout)	vab,
		real(kind=dp), dimension(:, :), intent(in), optional	pab,
		real(kind=dp), dimension(3), intent(inout), optional	force_a,
		real(kind=dp), dimension(3), intent(inout), optional	force_b )

Local ECP integrals using libgrpp.

Parameters

la_max_set	...
la_min_set	...
npgfa	...
rpgfa	...
zeta	...
lb_max_set	...
lb_min_set	...
npgfb	...
rpgfb	...
zetb	...
npot_ecp	...
alpha_ecp	...
coeffs_ecp	...
nrpot_ecp	...
rpgfc	...
rab	...
dab	...
rac	...
dac	...
dbc	...
vab	...
pab	...
force_a	...
force_b	...

Definition at line 62 of file libgrpp_integrals.F.

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libgrpp_semilocal_integrals()

subroutine, public libgrpp_integrals::libgrpp_semilocal_integrals	(	integer, intent(in)	la_max_set,
		integer, intent(in)	la_min_set,
		integer, intent(in)	npgfa,
		real(kind=dp), dimension(:), intent(in)	rpgfa,
		real(kind=dp), dimension(:), intent(in)	zeta,
		integer, intent(in)	lb_max_set,
		integer, intent(in)	lb_min_set,
		integer, intent(in)	npgfb,
		real(kind=dp), dimension(:), intent(in)	rpgfb,
		real(kind=dp), dimension(:), intent(in)	zetb,
		integer, intent(in)	lmax_ecp,
		integer, dimension(0:10), intent(in)	npot_ecp,
		real(kind=dp), dimension(1:15, 0:10), intent(in)	alpha_ecp,
		real(kind=dp), dimension(1:15, 0:10), intent(in)	coeffs_ecp,
		integer, dimension(1:15, 0:10), intent(in)	nrpot_ecp,
		real(kind=dp), intent(in)	rpgfc,
		real(kind=dp), dimension(3), intent(in)	rab,
		real(kind=dp), intent(in)	dab,
		real(kind=dp), dimension(3), intent(in)	rac,
		real(kind=dp), intent(in)	dac,
		real(kind=dp), intent(in)	dbc,
		real(kind=dp), dimension(:, :), intent(inout)	vab,
		real(kind=dp), dimension(:, :), intent(in), optional	pab,
		real(kind=dp), dimension(3), intent(inout), optional	force_a,
		real(kind=dp), dimension(3), intent(inout), optional	force_b )

Semi-local ECP integrals using libgrpp.

Parameters

la_max_set	...
la_min_set	...
npgfa	...
rpgfa	...
zeta	...
lb_max_set	...
lb_min_set	...
npgfb	...
rpgfb	...
zetb	...
lmax_ecp	...
npot_ecp	...
alpha_ecp	...
coeffs_ecp	...
nrpot_ecp	...
rpgfc	...
rab	...
dab	...
rac	...
dac	...
dbc	...
vab	...
pab	...
force_a	...
force_b	...

Definition at line 270 of file libgrpp_integrals.F.

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libgrpp_local_forces_ref()

subroutine, public libgrpp_integrals::libgrpp_local_forces_ref	(	integer, intent(in)	la_max_set,
		integer, intent(in)	la_min_set,
		integer, intent(in)	npgfa,
		real(kind=dp), dimension(:), intent(in)	rpgfa,
		real(kind=dp), dimension(:), intent(in)	zeta,
		integer, intent(in)	lb_max_set,
		integer, intent(in)	lb_min_set,
		integer, intent(in)	npgfb,
		real(kind=dp), dimension(:), intent(in)	rpgfb,
		real(kind=dp), dimension(:), intent(in)	zetb,
		integer, intent(in)	npot_ecp,
		real(kind=dp), dimension(1:npot_ecp), intent(in)	alpha_ecp,
		real(kind=dp), dimension(1:npot_ecp), intent(in)	coeffs_ecp,
		integer, dimension(1:npot_ecp), intent(in)	nrpot_ecp,
		real(kind=dp), intent(in)	rpgfc,
		real(kind=dp), dimension(3), intent(in)	rab,
		real(kind=dp), intent(in)	dab,
		real(kind=dp), dimension(3), intent(in)	rac,
		real(kind=dp), intent(in)	dac,
		real(kind=dp), intent(in)	dbc,
		real(kind=dp), dimension(:, :), intent(inout)	vab,
		real(kind=dp), dimension(:, :), intent(in)	pab,
		real(kind=dp), dimension(3), intent(inout)	force_a,
		real(kind=dp), dimension(3), intent(inout)	force_b )

Reference local ECP force routine using l+-1 integrals. No call is made to the numerically unstable gradient routine of libgrpp. Calculates both the integrals and the forces.

Parameters

la_max_set	...
la_min_set	...
npgfa	...
rpgfa	...
zeta	...
lb_max_set	...
lb_min_set	...
npgfb	...
rpgfb	...
zetb	...
npot_ecp	...
alpha_ecp	...
coeffs_ecp	...
nrpot_ecp	...
rpgfc	...
rab	...
dab	...
rac	...
dac	...
dbc	...
vab	...
pab	...
force_a	...
force_b	...

Note

: this is a reference routine, which has no reason to be used once the libgrpp gradients become numerically stable

Definition at line 486 of file libgrpp_integrals.F.

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libgrpp_semilocal_forces_ref()

subroutine, public libgrpp_integrals::libgrpp_semilocal_forces_ref	(	integer, intent(in)	la_max_set,
		integer, intent(in)	la_min_set,
		integer, intent(in)	npgfa,
		real(kind=dp), dimension(:), intent(in)	rpgfa,
		real(kind=dp), dimension(:), intent(in)	zeta,
		integer, intent(in)	lb_max_set,
		integer, intent(in)	lb_min_set,
		integer, intent(in)	npgfb,
		real(kind=dp), dimension(:), intent(in)	rpgfb,
		real(kind=dp), dimension(:), intent(in)	zetb,
		integer, intent(in)	lmax_ecp,
		integer, dimension(0:10), intent(in)	npot_ecp,
		real(kind=dp), dimension(1:15, 0:10), intent(in)	alpha_ecp,
		real(kind=dp), dimension(1:15, 0:10), intent(in)	coeffs_ecp,
		integer, dimension(1:15, 0:10), intent(in)	nrpot_ecp,
		real(kind=dp), intent(in)	rpgfc,
		real(kind=dp), dimension(3), intent(in)	rab,
		real(kind=dp), intent(in)	dab,
		real(kind=dp), dimension(3), intent(in)	rac,
		real(kind=dp), intent(in)	dac,
		real(kind=dp), intent(in)	dbc,
		real(kind=dp), dimension(:, :), intent(inout)	vab,
		real(kind=dp), dimension(:, :), intent(in)	pab,
		real(kind=dp), dimension(3), intent(inout)	force_a,
		real(kind=dp), dimension(3), intent(inout)	force_b )

Reference semi-local ECP forces using l+-1 integrals. No call is made to the numerically unstable gradient routine of libgrpp. Calculates both the integrals and the forces.

Parameters

la_max_set	...
la_min_set	...
npgfa	...
rpgfa	...
zeta	...
lb_max_set	...
lb_min_set	...
npgfb	...
rpgfb	...
zetb	...
lmax_ecp	...
npot_ecp	...
alpha_ecp	...
coeffs_ecp	...
nrpot_ecp	...
rpgfc	...
rab	...
dab	...
rac	...
dac	...
dbc	...
vab	...
pab	...
force_a	...
force_b	...

Note

: this is a reference routine, which has no reason to be used once the libgrpp gradients become numerically stable

Definition at line 625 of file libgrpp_integrals.F.

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