operators_base Module Reference

Data Types
type	oneelectronicelement
type	oneelectronicelement_so
type	oneelectronicelement_w_ptr
interface	oneElectronicOperator
interface	oneElectronicOperator_so
interface	oneElectronicOperatorWithArg
type	twoelectronicelement
type	twoelectronicelement_so
interface	twoElectronicOperator
interface	twoElectronicOperator_so
interface	twoElectronicOperatorWithArg

Functions/Subroutines
logical function, private	operators_should_expand (orb)
	Returns true if the orbital should be expanded further, ans false if it's ready for evaluation. More...
recursive real function	oneelectronicmatrixelement (orbital1, orbital2, one)
	Evaluates the one-electronic matrix element given by the provided operator. More...
recursive real function	oneelectronicmatrixelement_so (orbital1, orbital2, one)
	Evaluates the one-electronic spin-orbital matrix element given by the provided operator. More...
recursive real function	oneelectronicmatrixelementwitharg (arg, orbital1, orbital2, one)
	Evaluates the one-electronic matrix element given by the provided operator with some parameter. More...
real function	oneelectronicmatrixelement_hybrid (hybrid1, hybrid2, one)
	Calculates the element in a more efficient way. Must be called only when the orbitals are known to be hybrids. More...
real function	oneelectronicmatrixelement_hyb_or_generic (orbital1, orbital2, one, should_reduceAOs)
	Generic function to call different one-electronic element routines for hybrids and generic orbitals. More...
real function	generalize_local_2c1e_real (orbital1, orbital2, one_local)
	Generalizes all local two-center one-electronic matrix elements with real harmonics. More...
recursive real function	twoelectronicmatrixelement (orbital1, orbital2, orbital3, orbital4, two)
	Evaluates the two-electronic matrix element given by the provided operator. More...
recursive real function	twoelectronicmatrixelement_so (orbital1, orbital2, orbital3, orbital4, two)
	Evaluates the two-electronic spin-orbital matrix element given by the provided operator. More...
recursive real function	twoelectronicmatrixelementwitharg (arg, orbital1, orbital2, orbital3, orbital4, two)
	Evaluates the two-electronic spin-orbital matrix element given by the provided operator given some integer parameter. More...
real function	generalize_local_2c2e_real (orbital1, orbital2, orbital3, orbital4, two_local)
subroutine	calculateoneelectronictable (basis, isRecursive)
real function	oneelectronicintegralfromtable (orbital1, orbital2)
subroutine	calculateoneelectronictable_so (basis, isRecursive)
real function	oneelectronicintegralfromtable_so (orbital1, orbital2)
subroutine	calculatetwoelectronictable (basis, isRecursive)
real function	twoelectronicintegralfromtable (orbital1, orbital2, orbital3, orbital4)
subroutine	calculatetwoelectronictable_so (basis, isRecursive)
real function	twoelectronicintegralfromtable_so (orbital1, orbital2, orbital3, orbital4)

Variables
type(oneelectronicelement), dimension(:,:), allocatable, public	oneelectronictable
type(twoelectronicelement), dimension(:,:,:,:), allocatable, public	twoelectronictable
type(oneelectronicelement_so), dimension(:,:), allocatable, public	oneelectronictable_so
type(twoelectronicelement_so), dimension(:,:,:,:), allocatable, public	twoelectronictable_so
procedure(oneelectronicoperator), pointer, public	currentoneelectronicoperator => NULL()
procedure(twoelectronicoperator), pointer, public	currenttwoelectronicoperator => NULL()
procedure(oneelectronicoperator_so), pointer, public	currentoneelectronicoperator_so => NULL()
procedure(twoelectronicoperator_so), pointer, public	currenttwoelectronicoperator_so => NULL()
logical, public	reduceaostoprimitives = .TRUE.
logical, public	operator_local = .true.
	Specifies whether the current calculation should be done in local or laboratory frame. Exists to prevent code duplication. Should be changed only when directly calling locality-dependent function or a generic recursive subroutine. More...

Function/Subroutine Documentation

calculateoneelectronictable()

subroutine operators_base::calculateoneelectronictable	(	type(orbitalbasis), intent(in)	basis,
		logical, intent(in)	isRecursive
	)

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calculateoneelectronictable_so()

subroutine operators_base::calculateoneelectronictable_so	(	type(spinorbitalbasis), intent(in)	basis,
		logical, intent(in)	isRecursive
	)

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calculatetwoelectronictable()

subroutine operators_base::calculatetwoelectronictable	(	type(orbitalbasis), intent(in)	basis,
		logical, intent(in)	isRecursive
	)

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calculatetwoelectronictable_so()

subroutine operators_base::calculatetwoelectronictable_so	(	type(spinorbitalbasis), intent(in)	basis,
		logical, intent(in)	isRecursive
	)

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generalize_local_2c1e_real()

real function operators_base::generalize_local_2c1e_real	(	type(orbital), intent(inout)	orbital1,
		type(orbital), intent(inout)	orbital2,
		procedure(oneelectronicoperator), pointer	one_local
	)

Generalizes all local two-center one-electronic matrix elements with real harmonics.

Warning

Local overlap function atomicSlaterOverlap (in slater_overlap.f90) calculates the overlap assuming orbital2 is reflected through the xy-plane. This is the standard assumption in many derivations of this integral in prolate spheroidial coordinates. Unfortunately, this means that the reflection needs to be undone via multiplication by the correct phase factor: (-1)**(l2-m2) (see resonanceIntegral_STO in valence_approximation.f90). We cannot include this specific factor here, in this general routine. Thus, for now, this function is unused. In the future, it makes sense to either a) rewrite atomicSlaterOverlap to include this phase factor by default; or b) add a new Slater overlap function which includes this factor.

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generalize_local_2c2e_real()

real function operators_base::generalize_local_2c2e_real	(	type(orbital), intent(inout)	orbital1,
		type(orbital), intent(inout)	orbital2,
		type(orbital), intent(inout)	orbital3,
		type(orbital), intent(inout)	orbital4,
		procedure(twoelectronicoperator), pointer	two_local
	)

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oneelectronicintegralfromtable()

real function operators_base::oneelectronicintegralfromtable	(	type(orbital), intent(inout)	orbital1,
		type(orbital), intent(inout)	orbital2
	)

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oneelectronicintegralfromtable_so()

real function operators_base::oneelectronicintegralfromtable_so	(	type(spinorbital), intent(inout)	orbital1,
		type(spinorbital), intent(inout)	orbital2
	)

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oneelectronicmatrixelement()

recursive real function operators_base::oneelectronicmatrixelement	(	type(orbital), intent(in), target	orbital1,
		type(orbital), intent(in), target	orbital2,
		procedure(oneelectronicoperator), intent(inout), pointer	one
	)

Evaluates the one-electronic matrix element given by the provided operator.

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oneelectronicmatrixelement_hyb_or_generic()

real function operators_base::oneelectronicmatrixelement_hyb_or_generic	(	type(orbital), intent(in)	orbital1,
		type(orbital), intent(in)	orbital2,
		procedure(oneelectronicoperator), intent(inout), pointer	one,
		logical, intent(in), optional	should_reduceAOs
	)

Generic function to call different one-electronic element routines for hybrids and generic orbitals.

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oneelectronicmatrixelement_hybrid()

real function operators_base::oneelectronicmatrixelement_hybrid	(	type(orbital), intent(in), target	hybrid1,
		type(orbital), intent(in), target	hybrid2,
		procedure(oneelectronicoperator), intent(inout), pointer	one
	)

Calculates the element in a more efficient way. Must be called only when the orbitals are known to be hybrids.

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oneelectronicmatrixelement_so()

recursive real function operators_base::oneelectronicmatrixelement_so	(	type(spinorbital), intent(in), target	orbital1,
		type(spinorbital), intent(in), target	orbital2,
		procedure(oneelectronicoperator_so), intent(inout), pointer	one
	)

Evaluates the one-electronic spin-orbital matrix element given by the provided operator.

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oneelectronicmatrixelementwitharg()

recursive real function operators_base::oneelectronicmatrixelementwitharg	(	class(*), intent(inout), pointer	arg,
		type(orbital), intent(in), target	orbital1,
		type(orbital), intent(in), target	orbital2,
		procedure(oneelectronicoperatorwitharg), intent(inout), pointer	one
	)

Evaluates the one-electronic matrix element given by the provided operator with some parameter.

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operators_should_expand()

logical function, private operators_base::operators_should_expand ( type(orbital), intent(in)  orb )

private

Returns true if the orbital should be expanded further, ans false if it's ready for evaluation.

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twoelectronicintegralfromtable()

real function operators_base::twoelectronicintegralfromtable	(	type(orbital), intent(inout)	orbital1,
		type(orbital), intent(inout)	orbital2,
		type(orbital), intent(inout)	orbital3,
		type(orbital), intent(inout)	orbital4
	)

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twoelectronicintegralfromtable_so()

real function operators_base::twoelectronicintegralfromtable_so	(	type(spinorbital), intent(inout)	orbital1,
		type(spinorbital), intent(inout)	orbital2,
		type(spinorbital), intent(inout)	orbital3,
		type(spinorbital), intent(inout)	orbital4
	)

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twoelectronicmatrixelement()

recursive real function operators_base::twoelectronicmatrixelement	(	type(orbital), intent(in), target	orbital1,
		type(orbital), intent(in), target	orbital2,
		type(orbital), intent(in), target	orbital3,
		type(orbital), intent(in), target	orbital4,
		procedure(twoelectronicoperator), intent(inout), pointer	two
	)

Evaluates the two-electronic matrix element given by the provided operator.

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twoelectronicmatrixelement_so()

recursive real function operators_base::twoelectronicmatrixelement_so	(	type(spinorbital), intent(in), target	orbital1,
		type(spinorbital), intent(in), target	orbital2,
		type(spinorbital), intent(in), target	orbital3,
		type(spinorbital), intent(in), target	orbital4,
		procedure(twoelectronicoperator_so), intent(inout), pointer	two
	)

Evaluates the two-electronic spin-orbital matrix element given by the provided operator.

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twoelectronicmatrixelementwitharg()

recursive real function operators_base::twoelectronicmatrixelementwitharg	(	class(*), intent(inout), pointer	arg,
		type(orbital), intent(in), target	orbital1,
		type(orbital), intent(in), target	orbital2,
		type(orbital), intent(in), target	orbital3,
		type(orbital), intent(in), target	orbital4,
		procedure(twoelectronicoperatorwitharg), intent(inout), pointer	two
	)

Evaluates the two-electronic spin-orbital matrix element given by the provided operator given some integer parameter.

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Variable Documentation

currentoneelectronicoperator

procedure(oneelectronicoperator), pointer, public operators_base::currentoneelectronicoperator => NULL()

currentoneelectronicoperator_so

procedure(oneelectronicoperator_so), pointer, public operators_base::currentoneelectronicoperator_so => NULL()

currenttwoelectronicoperator

procedure(twoelectronicoperator), pointer, public operators_base::currenttwoelectronicoperator => NULL()

currenttwoelectronicoperator_so

procedure(twoelectronicoperator_so), pointer, public operators_base::currenttwoelectronicoperator_so => NULL()

oneelectronictable

type(oneelectronicelement), dimension(:,:), allocatable, public operators_base::oneelectronictable

oneelectronictable_so

type(oneelectronicelement_so), dimension(:,:), allocatable, public operators_base::oneelectronictable_so

operator_local

logical operators_base::operator_local = .true.

Specifies whether the current calculation should be done in local or laboratory frame. Exists to prevent code duplication. Should be changed only when directly calling locality-dependent function or a generic recursive subroutine.

reduceaostoprimitives

logical, public operators_base::reduceaostoprimitives = .TRUE.

twoelectronictable

type(twoelectronicelement), dimension(:,:,:,:), allocatable, public operators_base::twoelectronictable

twoelectronictable_so

type(twoelectronicelement_so), dimension(:,:,:,:), allocatable, public operators_base::twoelectronictable_so