Calculation of the moment integrals over Cartesian Gaussian-type functions. More...

Functions/Subroutines
subroutine, public	contract_cossin (cos_block, sin_block, iatom, ncoa, nsgfa, sgfa, sphi_a, ldsa, jatom, ncob, nsgfb, sgfb, sphi_b, ldsb, cosab, sinab, ldab, work, ldwork, ordered)
	...
subroutine, public	cossin (la_max_set, npgfa, zeta, rpgfa, la_min_set, lb_max, npgfb, zetb, rpgfb, lb_min, rac, rbc, kvec, cosab, sinab, dcosab, dsinab)
	...
subroutine, public	moment (la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, lc_max, rac, rbc, mab)
	...
subroutine, public	diff_momop (la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, lb_min, order, rac, rbc, difmab, mab_ext, deltar, lambda, iatom, jatom)
	This returns the derivative of the moment integrals [a\|\mu\|b]. By default, it differentiates the primitive on the right: [a\|\mu\|d/dR_bi] = 2zetb[a\|\mu\|b+1i] - Ni(b)[a\|\mu\|b-1i] A weighted derivative combines the left and right primitive derivatives using deltaR for the corresponding atom centers. order indicates the max order of the moment operator to be calculated 1: dipole 2: quadrupole ...
subroutine, public	dipole_force (la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, lb_min, order, rac, rbc, pab, forcea, forceb)
	This returns the derivative of the dipole integrals [a\|x\|b], with respect to the position of the primitive on the left and right, i.e. [da/dR_ai\|\mu\|b] = 2zeta[a+1i\|\mu\|b] - Ni(a)[a-1i\|\mu\|b].

Detailed Description

Calculation of the moment integrals over Cartesian Gaussian-type functions.

Literature: S. Obara and A. Saika, J. Chem. Phys. 84, 3963 (1986)

History: none

Author: J. Hutter (16.02.2005)

Function/Subroutine Documentation

◆ contract_cossin()

subroutine, public ai_moments::contract_cossin	(	real(dp), dimension(:, :), pointer	cos_block,
		real(dp), dimension(:, :), pointer	sin_block,
		integer, intent(in)	iatom,
		integer, intent(in)	ncoa,
		integer, intent(in)	nsgfa,
		integer, intent(in)	sgfa,
		real(dp), dimension(:, :), intent(in)	sphi_a,
		integer, intent(in)	ldsa,
		integer, intent(in)	jatom,
		integer, intent(in)	ncob,
		integer, intent(in)	nsgfb,
		integer, intent(in)	sgfb,
		real(dp), dimension(:, :), intent(in)	sphi_b,
		integer, intent(in)	ldsb,
		real(dp), dimension(:, :), intent(in)	cosab,
		real(dp), dimension(:, :), intent(in)	sinab,
		integer, intent(in)	ldab,
		real(dp), dimension(:, :)	work,
		integer, intent(in)	ldwork,
		logical, intent(in), optional	ordered )

...

Parameters

cos_block	...
sin_block	...
iatom	...
ncoa	...
nsgfa	...
sgfa	...
sphi_a	...
ldsa	...
jatom	...
ncob	...
nsgfb	...
sgfb	...
sphi_b	...
ldsb	...
cosab	...
sinab	...
ldab	...
work	...
ldwork	...
ordered	retain the ordered atom pair instead of mapping to an upper block

Definition at line 74 of file ai_moments.F.

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◆ cossin()

subroutine, public ai_moments::cossin	(	integer, intent(in)	la_max_set,
		integer, intent(in)	npgfa,
		real(kind=dp), dimension(:), intent(in)	zeta,
		real(kind=dp), dimension(:), intent(in)	rpgfa,
		integer, intent(in)	la_min_set,
		integer, intent(in)	lb_max,
		integer, intent(in)	npgfb,
		real(kind=dp), dimension(:), intent(in)	zetb,
		real(kind=dp), dimension(:), intent(in)	rpgfb,
		integer, intent(in)	lb_min,
		real(kind=dp), dimension(3), intent(in)	rac,
		real(kind=dp), dimension(3), intent(in)	rbc,
		real(kind=dp), dimension(3), intent(in)	kvec,
		real(kind=dp), dimension(:, :), intent(inout)	cosab,
		real(kind=dp), dimension(:, :), intent(inout)	sinab,
		real(kind=dp), dimension(:, :, :), intent(inout), optional	dcosab,
		real(kind=dp), dimension(:, :, :), intent(inout), optional	dsinab )

...

Parameters

la_max_set	...
npgfa	...
zeta	...
rpgfa	...
la_min_set	...
lb_max	...
npgfb	...
zetb	...
rpgfb	...
lb_min	...
rac	...
rbc	...
kvec	...
cosab	...
sinab	...
dcosab	...
dsinab	...

Definition at line 159 of file ai_moments.F.

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◆ moment()

subroutine, public ai_moments::moment	(	integer, intent(in)	la_max,
		integer, intent(in)	npgfa,
		real(kind=dp), dimension(:), intent(in)	zeta,
		real(kind=dp), dimension(:), intent(in)	rpgfa,
		integer, intent(in)	la_min,
		integer, intent(in)	lb_max,
		integer, intent(in)	npgfb,
		real(kind=dp), dimension(:), intent(in)	zetb,
		real(kind=dp), dimension(:), intent(in)	rpgfb,
		integer, intent(in)	lc_max,
		real(kind=dp), dimension(3), intent(in)	rac,
		real(kind=dp), dimension(3), intent(in)	rbc,
		real(kind=dp), dimension(:, :, :), intent(inout)	mab )

...

Parameters

la_max	...
npgfa	...
zeta	...
rpgfa	...
la_min	...
lb_max	...
npgfb	...
zetb	...
rpgfb	...
lc_max	...
rac	...
rbc	...
mab	...

Definition at line 806 of file ai_moments.F.

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◆ diff_momop()

subroutine, public ai_moments::diff_momop	(	integer, intent(in)	la_max,
		integer, intent(in)	npgfa,
		real(kind=dp), dimension(:), intent(in)	zeta,
		real(kind=dp), dimension(:), intent(in)	rpgfa,
		integer, intent(in)	la_min,
		integer, intent(in)	lb_max,
		integer, intent(in)	npgfb,
		real(kind=dp), dimension(:), intent(in)	zetb,
		real(kind=dp), dimension(:), intent(in)	rpgfb,
		integer, intent(in)	lb_min,
		integer, intent(in)	order,
		real(kind=dp), dimension(3), intent(in)	rac,
		real(kind=dp), dimension(3), intent(in)	rbc,
		real(kind=dp), dimension(:, :, :, :), intent(out)	difmab,
		real(kind=dp), dimension(:, :, :), optional, pointer	mab_ext,
		real(kind=dp), dimension(:, :), optional, pointer	deltar,
		integer, intent(in), optional	lambda,
		integer, intent(in), optional	iatom,
		integer, intent(in), optional	jatom )

This returns the derivative of the moment integrals [a|\mu|b]. By default, it differentiates the primitive on the right: [a|\mu|d/dR_bi] = 2*zetb*[a|\mu|b+1i] - Ni(b)[a|\mu|b-1i] A weighted derivative combines the left and right primitive derivatives using deltaR for the corresponding atom centers. order indicates the max order of the moment operator to be calculated 1: dipole 2: quadrupole ...

Parameters

la_max	...
npgfa	...
zeta	...
rpgfa	...
la_min	...
lb_max	...
npgfb	...
zetb	...
rpgfb	...
lb_min	...
order	...
rac	...
rbc	...
difmab	...
mab_ext	...
deltaR	optional weights for the left and right primitive derivatives
lambda	optional atom selector for the factor (iatom == lambda) - (jatom == lambda)
iatom	atom associated with the left basis function
jatom	atom associated with the right basis function

Note

Definition at line 1352 of file ai_moments.F.

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◆ dipole_force()

subroutine, public ai_moments::dipole_force	(	integer, intent(in)	la_max,
		integer, intent(in)	npgfa,
		real(kind=dp), dimension(:), intent(in)	zeta,
		real(kind=dp), dimension(:), intent(in)	rpgfa,
		integer, intent(in)	la_min,
		integer, intent(in)	lb_max,
		integer, intent(in)	npgfb,
		real(kind=dp), dimension(:), intent(in)	zetb,
		real(kind=dp), dimension(:), intent(in)	rpgfb,
		integer, intent(in)	lb_min,
		integer, intent(in)	order,
		real(kind=dp), dimension(3), intent(in)	rac,
		real(kind=dp), dimension(3), intent(in)	rbc,
		real(kind=dp), dimension(:, :), intent(in)	pab,
		real(kind=dp), dimension(:, :), intent(inout)	forcea,
		real(kind=dp), dimension(:, :), intent(inout)	forceb )

This returns the derivative of the dipole integrals [a|x|b], with respect to the position of the primitive on the left and right, i.e. [da/dR_ai|\mu|b] = 2*zeta*[a+1i|\mu|b] - Ni(a)[a-1i|\mu|b].

Parameters

la_max	...
npgfa	...
zeta	...
rpgfa	...
la_min	...
lb_max	...
npgfb	...
zetb	...
rpgfb	...
lb_min	...
order	...
rac	...
rbc	...
pab	...
forcea	...
forceb	...

Note

Definition at line 1466 of file ai_moments.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ contract_cossin()

◆ cossin()

◆ moment()

◆ diff_momop()

◆ dipole_force()