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

Functions/Subroutines
subroutine, public	diff_momop_velocity (la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, lb_min, order, rac, rbc, difmab, lambda, iatom, jatom)
	This returns the derivative of the moment integrals [a\|\mu\|b], with respect to the primitive on the right difmab(:, :, beta, alpha) = < a \| r_beta \| ∂_alpha b > * (iatom - jatom) More...

subroutine, public	diff_momop2 (la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, lb_min, order, rac, rbc, difmab, mab_ext, deltaR, iatom, jatom)
	This returns the derivative of the moment integrals [a\|\mu\|b], with respect to the position of the primitive on the left and right, i.e. [da/dR_ai\|\mu\|b] + [a\|\mu\|d/dR_bi] [da/dR_ai\|\mu\|b] = 2zeta[a+1i\|\mu\|b] - Ni(a)[a-1i\|\mu\|b] [a\|\mu\|d/dR_bi] = 2zetb[a\|\mu\|b+1i] - Ni(b)[a\|\mu\|b-1i] order indicates the max order of the moment operator to be calculated 1: dipole 2: quadrupole ... More...

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)
	... More...

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)
	... More...

subroutine, public	moment (la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, lc_max, rac, rbc, mab)
	... More...

subroutine, public	diffop (la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, lb_min, rab, difab)
	This returns the derivative of the overlap integrals [a\|b], with respect to the position of the primitive on the left, i.e. [da/dR_ai\|b] = 2zeta[a+1i\|b] - Ni(a)[a-1i\|b]. More...

subroutine, public	diff_momop (la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, lb_min, order, rac, rbc, difmab, mab_ext)
	This returns the derivative of the moment integrals [a\|\mu\|b], with respect to the position of the primitive on the left, i.e. [da/dR_ai\|\mu\|b] = 2zeta[a+1i\|\mu\|b] - Ni(a)[a-1i\|\mu\|b] order indicates the max order of the moment operator to be calculated 1: dipole 2: quadrupole ... More...

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]. More...

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

◆ diff_momop_velocity()

subroutine, public ai_moments::diff_momop_velocity	(	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,
		integer, intent(in)	lambda,
		integer, intent(in), optional	iatom,
		integer, intent(in), optional	jatom
	)

This returns the derivative of the moment integrals [a|\mu|b], with respect to the primitive on the right difmab(:, :, beta, alpha) = < a | r_beta | ∂_alpha b > * (iatom - jatom)

Parameters

la_max	...
npgfa	...
zeta	...
rpgfa	...
la_min	...
lb_max	...
npgfb	...
zetb	...
rpgfb	...
lb_min	...
order	...
rac	...
rbc	...
difmab	...
lambda	The atom on which we take the derivative
iatom	...
jatom	...

Author: Edward Ditler

Definition at line 76 of file ai_moments.F.

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◆ diff_momop2()

subroutine, public ai_moments::diff_momop2	(	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(:, :), intent(in), optional, pointer	deltaR,
		integer, intent(in), optional	iatom,
		integer, intent(in), optional	jatom
	)

This returns the derivative of the moment integrals [a|\mu|b], with respect to the position of the primitive on the left and right, i.e. [da/dR_ai|\mu|b] + [a|\mu|d/dR_bi] [da/dR_ai|\mu|b] = 2*zeta*[a+1i|\mu|b] - Ni(a)[a-1i|\mu|b] [a|\mu|d/dR_bi] = 2*zetb*[a|\mu|b+1i] - Ni(b)[a|\mu|b-1i] 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	needed for weighted derivative
iatom	...
jatom	... SL August 2015, ED 2021

Definition at line 161 of file ai_moments.F.

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◆ 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
	)

...

Parameters

cos_block	...
sin_block	...
iatom	...
ncoa	...
nsgfa	...
sgfa	...
sphi_a	...
ldsa	...
jatom	...
ncob	...
nsgfb	...
sgfb	...
sphi_b	...
ldsb	...
cosab	...
sinab	...
ldab	...
work	...
ldwork	...

Definition at line 257 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 336 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 983 of file ai_moments.F.

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◆ diffop()

subroutine, public ai_moments::diffop	(	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,
		real(kind=dp), dimension(3), intent(in)	rab,
		real(kind=dp), dimension(:, :, :), intent(out)	difab
	)

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

Parameters

la_max	...
npgfa	...
zeta	...
rpgfa	...
la_min	...
lb_max	...
npgfb	...
zetb	...
rpgfb	...
lb_min	...
rab	...
difab	...

Definition at line 1515 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
	)

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

Note

Definition at line 1580 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 1664 of file ai_moments.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ diff_momop_velocity()

◆ diff_momop2()

◆ contract_cossin()

◆ cossin()

◆ moment()

◆ diffop()

◆ diff_momop()

◆ dipole_force()