ai_contraction::contraction Interface Reference

Public Member Functions
subroutine	contraction_ab (sab, qab, ca, na, ma, cb, nb, mb, fscale, trans)
	Applying the contraction coefficients to a set of two-center primitive integrals QAB <- CA(T) * SAB * CB QAB is optionally scaled with "fscale" Variable "trans" requests the output to be QAB(T) If only one of the transformation matrix is given, only a half transformation is done Active dimensions are: QAB(ma,mb), SAB(na,nb)
subroutine	contraction_abc (sabc, qabc, ca, na, ma, cb, nb, mb, cc, nc, mc)
	Applying the contraction coefficients to a tripple set integrals QABC <- CA(T) * SABC * CB * CC If only one or two of the transformation matrices are given, only a part transformation is done.

Detailed Description

Definition at line 31 of file ai_contraction.F.

Member Function/Subroutine Documentation

contraction_ab()

subroutine ai_contraction::contraction::contraction_ab	(	real(kind=dp), dimension(:, :), intent(in)	sab,
		real(kind=dp), dimension(:, :), intent(inout)	qab,
		real(kind=dp), dimension(:, :), intent(in), optional	ca,
		integer, intent(in), optional	na,
		integer, intent(in), optional	ma,
		real(kind=dp), dimension(:, :), intent(in), optional	cb,
		integer, intent(in), optional	nb,
		integer, intent(in), optional	mb,
		real(kind=dp), intent(in), optional	fscale,
		logical, intent(in), optional	trans
	)

Applying the contraction coefficients to a set of two-center primitive integrals QAB <- CA(T) * SAB * CB QAB is optionally scaled with "fscale" Variable "trans" requests the output to be QAB(T) If only one of the transformation matrix is given, only a half transformation is done Active dimensions are: QAB(ma,mb), SAB(na,nb)

Parameters

sab	Input matrix, dimension(:,:)
qab	Output matrix, dimension(:,:)
ca	Left transformation matrix, optional
na	First dimension of ca, optional
ma	Second dimension of ca, optional
cb	Right transformation matrix, optional
nb	First dimension of cb, optional
mb	Second dimension of cb, optional
fscale	Optional scaling of output
trans	Optional transposition of output

Definition at line 71 of file ai_contraction.F.

contraction_abc()

subroutine ai_contraction::contraction::contraction_abc	(	real(kind=dp), dimension(:, :, :), intent(in)	sabc,
		real(kind=dp), dimension(:, :, :), intent(inout)	qabc,
		real(kind=dp), dimension(:, :), intent(in), optional	ca,
		integer, intent(in), optional	na,
		integer, intent(in), optional	ma,
		real(kind=dp), dimension(:, :), intent(in), optional	cb,
		integer, intent(in), optional	nb,
		integer, intent(in), optional	mb,
		real(kind=dp), dimension(:, :), intent(in), optional	cc,
		integer, intent(in), optional	nc,
		integer, intent(in), optional	mc
	)

Applying the contraction coefficients to a tripple set integrals QABC <- CA(T) * SABC * CB * CC If only one or two of the transformation matrices are given, only a part transformation is done.

Parameters

sabc	Input matrix, dimension(:,:)
qabc	Output matrix, dimension(:,:)
ca	Transformation matrix (index 1), optional
na	First dimension of ca, optional
ma	Second dimension of ca, optional
cb	Transformation matrix (index 2), optional
nb	First dimension of cb, optional
mb	Second dimension of cb, optional
cc	Transformation matrix (index 3), optional
nc	First dimension of cc, optional
mc	Second dimension of cc, optional

Definition at line 200 of file ai_contraction.F.

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The documentation for this interface was generated from the following file:

• aobasis/ai_contraction.F