sltcnd_mod – NECI

@brief A module to evaluate the Slater-Condon Rules.

@details Heavily relies on the excitation_types module to represent different excitations.

The main functions are sltcnd_excit and dyn_sltcnd_excit. Because sltcnd_excit dispatches statically at compile time, depending on the excitation type, it is the preferred function, if the excitation level is known at compile time.

If the excitation level is not known at compile time, use dyn_sltcnd_excit which accepts a polymorphic excitation_t class.

The procedures create_excitation, get_excitation, and get_bit_excitation from the excitation_types module can be used, to create excitations from nIs, or iluts at runtime.

Uses

Subroutines

initSltCndPtr

Variables

Type	Visibility	Attributes		Name		Initial
procedure(sltcnd_0_t),	private,	pointer	::	sltcnd_0	=>	null()
procedure(sltcnd_0_t),	private,	pointer	::	nonadjoint_sltcnd_0	=>	null()
procedure(sltcnd_1_t),	private,	pointer	::	sltcnd_1	=>	null()
procedure(sltcnd_1_t),	private,	pointer	::	nonadjoint_sltcnd_1	=>	null()
procedure(sltcnd_2_t),	private,	pointer	::	sltcnd_2	=>	null()
procedure(sltcnd_2_t),	private,	pointer	::	nonadjoint_sltcnd_2	=>	null()
procedure(sltcnd_3_t),	private,	pointer	::	sltcnd_3	=>	null()
procedure(sltcnd_3_t),	private,	pointer	::	nonadjoint_sltcnd_3	=>	null()
procedure(nI_invariant_sltcnd_2_t),	private,	pointer	::	nI_invariant_sltcnd_2	=>	null()
procedure(nI_invariant_sltcnd_3_t),	private,	pointer	::	nI_invariant_sltcnd_3	=>	null()
procedure(diagH_after_exc_1_t),	private,	pointer	::	diagH_after_exc_1	=>	null()
procedure(diagH_after_exc_2_t),	private,	pointer	::	diagH_after_exc_2	=>	null()
procedure(diagH_after_exc_3_t),	private,	pointer	::	diagH_after_exc_3	=>	null()

Interfaces

public interface sltcnd_excit

@brief Evaluate Matrix Element for different excitations using the Slater-Condon rules.

@details This generic function uses compile time dispatch. This means that exc cannot be just of class(Excitation_t) but has to be a proper non-polymorphic type. For run time dispatch use dyn_sltcnd_excit.

@param[in] exc, An excitation of a subtype of Excitation_t.

private function sltcnd_excit_Excite_Further_t(nI, exc)

@brief Excitations further than max_excit_rank should return 0

@param[in] exc

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nEl)
type(Excite_Further_t),	intent(in)			::	exc

Return Value real(kind=dp)

private function sltcnd_excit_SpinOrbIdx_t_Excite_1_t(ref, exc, tParity)

@brief Evaluate Matrix Element for Excite_1_t.

@param[in] ref, The occupied spin orbitals of the reference. @param[in] exc, An excitation of type Excite_1_t. @param[in] tParity, The parity of the excitation.

Arguments

Type	Intent		Name
type(SpinOrbIdx_t),	intent(in)	::	ref
type(Excite_1_t),	intent(in)	::	exc
logical,	intent(in)	::	tParity

Return Value real(kind=dp)

private function sltcnd_excit_SpinOrbIdx_t_Excite_2_t(ref, exc, tParity)

@brief Evaluate Matrix Element for Excite_2_t.

@param[in] ref, The occupied spin orbitals of the reference. @param[in] exc, An excitation of type Excite_2_t. @param[in] tParity, The parity of the excitation.

Arguments

Type	Intent		Name
type(SpinOrbIdx_t),	intent(in)	::	ref
type(Excite_2_t),	intent(in)	::	exc
logical,	intent(in)	::	tParity

Return Value real(kind=dp)

Dummy Procedures and Procedure Pointers

Type	Attributes		Name		Initial
procedure(sltcnd_0_t),	pointer	::	sltcnd_0	=>	null()
procedure(sltcnd_1_t),	pointer	::	sltcnd_1	=>	null()
procedure(sltcnd_2_t),	pointer	::	sltcnd_2	=>	null()
procedure(sltcnd_3_t),	pointer	::	sltcnd_3	=>	null()

public interface diagH_after_exc

Evaluate the energy of a new determinant $D_j$ quickly.

The calculation of a diagonal term of the hamiltonian, scales quadratically with the number of particles $\mathcal{O}(N_{e}^2)$ . Often we start from a determinant $D_i$ , where we know the diagonal term, and excite to a new determinant $D_j$ . Under this circumstance we can calculate the diagonal element of $D_j$ in $\mathcal{O}(N_{e})$ time.

In the following we will derive the necessary equations. We assume the notations and conventions of the “purple book” (Helgaker et al). The diagonal term for a determinant is given as $\begin{equation*} \langle D_i | \hat{H} | D_i \rangle = \sum_{I \in D_i} h_{II} + \frac{1}{2} \sum_{I \in D_i} \sum_{J \in D_i} (g_{IIJJ} - g_{IJJI}) \end{equation*}$

We want to calculate $\langle D_j | \hat{H} | D_j \rangle - \langle D_i | \hat{H} | D_i \rangle$ . Which we do by separately calculating the difference for the one- and two-electron term.

We can rewrite the one-electron term as: $\begin{equation*} \sum_{I \in D_i} h_{II} = \sum_{I \in D_i \cap D_j} h_{II} + \sum_{I \in D_i \setminus D_j} h_{II} \end{equation*}$ Which gives $\begin{equation*} \sum_{J \in D_j} h_{JJ} - \sum_{I \in D_i} h_{II} = \sum_{J \in D_j \setminus D_i} h_{JJ} - \sum_{I \in D_i \setminus D_j} h_{II} = \sum_{J \in \texttt{tgt}} h_{JJ} - \sum_{I \in \texttt{src}} h_{II} \end{equation*}$

For the two electron term we define $\begin{equation*} \gamma_{IJ} = (g_{IIJJ} - g_{IJJI}) \end{equation*}$ and note the two properties $\begin{equation*} \gamma_{IJ} = \gamma_{JI} \end{equation*}$ $\begin{equation*} \gamma_{II} = 0 \end{equation*}$

We write $\begin{equation*} \frac{1}{2} \sum_{I \in D_i} \sum_{J \in D_i} \gamma_{IJ} = \frac{1}{2} \left[ \sum_{I \in D_i \cap D_j} \sum_{J \in D_i \cap D_j} \gamma_{IJ} + \sum_{I \in D_i \cap D_j} \sum_{J \in D_i \setminus D_j} \gamma_{IJ} + \sum_{I \in D_i \setminus D_j} \sum_{J \in D_i \cap D_j} \gamma_{IJ} + \sum_{I \in D_i \setminus D_j} \sum_{J \in D_i \setminus D_j} \gamma_{IJ} \right] \end{equation*}$ $\begin{equation*} = \frac{1}{2} \left[ \sum_{I \in D_i \cap D_j} \sum_{J \in D_i \cap D_j} \gamma_{IJ} + 2 \Big( \sum_{I \in D_i \cap D_j} \sum_{J \in D_i \setminus D_j} \gamma_{IJ} \Big) + \sum_{I \in D_i \setminus D_j} \sum_{J \in D_i \setminus D_j} \gamma_{IJ} \right] \end{equation*}$ In the last equality we used $\gamma_{IJ} = \gamma_{JI}$ .

For the difference we get: $\begin{equation*} \frac{1}{2} \sum_{I \in D_j} \sum_{J \in D_j} \gamma_{IJ} - \frac{1}{2} \sum_{I \in D_i} \sum_{J \in D_i} \gamma_{IJ} = \frac{1}{2} \left[ 2 \Big( \sum_{I \in D_i \cap D_j} \sum_{J \in D_j \setminus D_i} \gamma_{IJ} \Big) + \sum_{I \in D_j \setminus D_i} \sum_{J \in D_j \setminus D_i} \gamma_{IJ} - 2 \Big( \sum_{I \in D_i \cap D_j} \sum_{J \in D_i \setminus D_j} \gamma_{IJ} \Big) - \sum_{I \in D_i \setminus D_j} \sum_{J \in D_i \setminus D_j} \gamma_{IJ} \right] \end{equation*}$ $\begin{equation*} = \sum_{I \in D_i \cap D_j} \Big( \sum_{J \in D_j \setminus D_i} \gamma_{IJ} - \sum_{J \in D_i \setminus D_j} \gamma_{IJ} \Big) + \sum_{I \in D_j \setminus D_i} \sum_{J \in D_j \setminus D_i, I < J} \gamma_{IJ} - \sum_{I \in D_i \setminus D_j} \sum_{J \in D_i \setminus D_j, I < J} \gamma_{IJ} \end{equation*}$ $\begin{equation*} = \sum_{I \in D_i \cap D_j} \Big( \sum_{J \in \texttt{tgt}} \gamma_{IJ} - \sum_{J \in \texttt{src}} \gamma_{IJ} \Big) + \sum_{I \in \texttt{tgt}} \sum_{J \in \texttt{tgt}, I < J} \gamma_{IJ} - \sum_{I \in \texttt{src}} \sum_{J \in \texttt{src}, I < J} \gamma_{IJ} \end{equation*}$

In total we obtain $\begin{equation*} \langle D_j | \hat{H} | D_j \rangle - \langle D_i | \hat{H} | D_i \rangle = \sum_{J \in \texttt{tgt}} h_{JJ} - \sum_{I \in \texttt{src}} h_{II} + \sum_{I \in D_i \cap D_j} \Big( \sum_{J \in \texttt{tgt}} \gamma_{IJ} - \sum_{J \in \texttt{src}} \gamma_{IJ} \Big) + \sum_{I \in \texttt{tgt}} \sum_{J \in \texttt{tgt}, I < J} \gamma_{IJ} - \sum_{I \in \texttt{src}} \sum_{J \in \texttt{src}, I < J} \gamma_{IJ} \end{equation*}$

Dummy Procedures and Procedure Pointers

Type	Attributes		Name		Initial
procedure(diagH_after_exc_1_t),	pointer	::	diagH_after_exc_1	=>	null()
procedure(diagH_after_exc_2_t),	pointer	::	diagH_after_exc_2	=>	null()
procedure(diagH_after_exc_3_t),	pointer	::	diagH_after_exc_3	=>	null()

public interface nI_invariant_sltcnd_excit

Dummy Procedures and Procedure Pointers

Type	Attributes		Name		Initial
procedure(nI_invariant_sltcnd_2_t),	pointer	::	nI_invariant_sltcnd_2	=>	null()
procedure(nI_invariant_sltcnd_3_t),	pointer	::	nI_invariant_sltcnd_3	=>	null()

Abstract Interfaces

abstract interface

private function sltcnd_0_t(nI, exc)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
type(Excite_0_t),	intent(in)			::	exc

Return Value real(kind=dp)

abstract interface

private function sltcnd_1_t(nI, exc, tParity, assert_occupation) result(hel)

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	nI(nel)
type(Excite_1_t),	intent(in)		::	exc
logical,	intent(in)		::	tParity
logical,	intent(in),	optional	::	assert_occupation	This argument is only used in debug mode. It ensures that src_i are indeed occupied and tgt_i are unoccupied. It is on by default.

Return Value real(kind=dp)

abstract interface

private function sltcnd_2_t(nI, exc, tParity, assert_occupation) result(hel)

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	nI(nel)
type(Excite_2_t),	intent(in)		::	exc
logical,	intent(in)		::	tParity
logical,	intent(in),	optional	::	assert_occupation	This argument is only used in debug mode. It ensures that src_i are indeed occupied and tgt_i are unoccupied. It is on by default.

Return Value real(kind=dp)

abstract interface

private function sltcnd_3_t(nI, exc, tParity, assert_occupation) result(hel)

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	nI(nel)
type(Excite_3_t),	intent(in)		::	exc
logical,	intent(in)		::	tParity
logical,	intent(in),	optional	::	assert_occupation	This argument is only used in debug mode. It ensures that src_i are indeed occupied and tgt_i are unoccupied. It is on by default.

Return Value real(kind=dp)

abstract interface

private function diagH_after_exc_1_t(nI, E_0, exc)

Arguments

Type	Intent		Name
integer,	intent(in)	::	nI(nEl)
real(kind=dp),	intent(in)	::	E_0
type(Excite_1_t),	intent(in)	::	exc

Return Value real(kind=dp)

abstract interface

private function diagH_after_exc_2_t(nI, E_0, exc)

Arguments

Type	Intent		Name
integer,	intent(in)	::	nI(nEl)
real(kind=dp),	intent(in)	::	E_0
type(Excite_2_t),	intent(in)	::	exc

Return Value real(kind=dp)

abstract interface

private function diagH_after_exc_3_t(nI, E_0, exc)

Arguments

Type	Intent		Name
integer,	intent(in)	::	nI(nEl)
real(kind=dp),	intent(in)	::	E_0
type(Excite_3_t),	intent(in)	::	exc

Return Value real(kind=dp)

abstract interface

private function nI_invariant_sltcnd_2_t(exc) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
type(Excite_2_t),	intent(in)			::	exc

Return Value real(kind=dp)

abstract interface

private function nI_invariant_sltcnd_3_t(exc) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
type(Excite_3_t),	intent(in)			::	exc

Return Value real(kind=dp)

Functions

private elemental function get_2el(src1, tgt1, src2, tgt2)

Return the two-electron integral.

Arguments

Type	Intent		Name
integer,	intent(in)	::	src1	The index conventions can be seen here
integer,	intent(in)	::	tgt1	The index conventions can be seen here
integer,	intent(in)	::	src2	The index conventions can be seen here
integer,	intent(in)	::	tgt2	The index conventions can be seen here

Return Value real(kind=dp)

private function adjoint_sltcnd_1(nI, ex, tSign, assert_occupation) result(hel)

returns the adjoint sltcnd of the given rank: 1

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	nI(nel)
type(Excite_1_t),	intent(in)		::	ex
logical,	intent(in)		::	tSign
logical,	intent(in),	optional	::	assert_occupation

Return Value real(kind=dp)

private function adjoint_sltcnd_2(nI, ex, tSign, assert_occupation) result(hel)

returns the adjoint sltcnd of the given rank: 2

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	nI(nel)
type(Excite_2_t),	intent(in)		::	ex
logical,	intent(in)		::	tSign
logical,	intent(in),	optional	::	assert_occupation

Return Value real(kind=dp)

private function adjoint_sltcnd_3(nI, ex, tSign, assert_occupation) result(hel)

returns the adjoint sltcnd of the given rank: 3

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	nI(nel)
type(Excite_3_t),	intent(in)		::	ex
logical,	intent(in)		::	tSign
logical,	intent(in),	optional	::	assert_occupation

Return Value real(kind=dp)

private function adjoint_sltcnd_0(nI, ex) result(hel)

Returns the adjoint for the diagonal element $\langle D_i | \hat{H} | D_i \rangle$

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
type(Excite_0_t),	intent(in)			::	ex

Return Value real(kind=dp)

public function dyn_sltcnd_excit(ref, exc, tParity, assert_occupation) result(hel)

@brief Evaluate Matrix Element for different excitations using the Slater-Condon rules.

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	ref(nel)
class(Excitation_t),	intent(in)		::	exc
logical,	intent(in)		::	tParity
logical,	intent(in),	optional	::	assert_occupation

Return Value real(kind=dp)

public function dyn_sltcnd_excit_old(nI, IC, ex, tParity) result(hel)

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	nI(nel)
integer,	intent(in)		::	IC
integer,	intent(in),	optional	::	ex(2,ic)
logical,	intent(in),	optional	::	tParity

Return Value real(kind=dp)

public function sltcnd_compat(nI, nJ, IC) result(hel)

Arguments

Type	Intent		Name
integer,	intent(in)	::	nI(nel)
integer,	intent(in)	::	nJ(nel)
integer,	intent(in)	::	IC

Return Value real(kind=dp)

public function sltcnd_knowIC(nI, iLutI, iLutJ, IC) result(hel)

Arguments

Type	Intent		Name
integer,	intent(in)	::	nI(nel)
integer(kind=n_int),	intent(in)	::	iLutI(0:NIfTot)
integer(kind=n_int),	intent(in)	::	iLutJ(0:NIfTot)
integer,	intent(in)	::	IC

Return Value real(kind=dp)

public function sltcnd(nI, iLutI, iLutJ, ICret)

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	nI(nel)
integer(kind=n_int),	intent(in)		::	iLutI(0:NIfTot)
integer(kind=n_int),	intent(in)		::	iLutJ(0:NIfTot)
integer,	intent(out),	optional	::	ICret

Return Value real(kind=dp)

public pure function CalcFockOrbEnergy(Orb, HFDet) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	Orb
integer,	intent(in)			::	HFDet(nel)

Return Value real(kind=dp)

public pure function SumFock(nI, HFDet) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	HFDet(nel)

Return Value real(kind=dp)

public pure function sltcnd_0_base(nI, exc) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
type(Excite_0_t),	intent(in)			::	exc

Return Value real(kind=dp)

private function sltcnd_1_base(nI, ex, tSign, assert_occupation) result(hel)

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	nI(nel)
type(Excite_1_t),	intent(in)		::	ex
logical,	intent(in)		::	tSign
logical,	intent(in),	optional	::	assert_occupation

Return Value real(kind=dp)

private function sltcnd_1_kernel(nI, ex) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
type(Excite_1_t),	intent(in)			::	ex

Return Value real(kind=dp)

private function nI_invariant_sltcnd_2_base(ex) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
type(Excite_2_t),	intent(in)			::	ex

Return Value real(kind=dp)

public function sltcnd_2_kernel(exc) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
type(Excite_2_t),	intent(in)			::	exc

Return Value real(kind=dp)

public function sltcnd_0_tc(nI, exc) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
type(Excite_0_t),	intent(in)			::	exc

Return Value real(kind=dp)

private function sltcnd_1_tc(nI, ex, tSign, assert_occupation) result(hel)

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	nI(nel)
type(Excite_1_t),	intent(in)		::	ex
logical,	intent(in)		::	tSign
logical,	intent(in),	optional	::	assert_occupation

Return Value real(kind=dp)

private function sltcnd_2_tc(nI, exc, tSign, assert_occupation) result(hel)

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	nI(nel)
type(Excite_2_t),	intent(in)		::	exc
logical,	intent(in)		::	tSign
logical,	intent(in),	optional	::	assert_occupation

Return Value real(kind=dp)

private function sltcnd_3_tc(nI, ex, tSign, assert_occupation) result(hel)

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	nI(nel)
type(Excite_3_t),	intent(in)		::	ex
logical,	intent(in)		::	tSign
logical,	intent(in),	optional	::	assert_occupation

Return Value real(kind=dp)

private function nI_invariant_sltcnd_3_base(ex) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
type(Excite_3_t),	intent(in)			::	ex

Return Value real(kind=dp)

private function sltcnd_2_use_nI_invariant(nI, ex, tSign, assert_occupation) result(hel)

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	nI(nel)
type(Excite_2_t),	intent(in)		::	ex
logical,	intent(in)		::	tSign
logical,	intent(in),	optional	::	assert_occupation

Return Value real(kind=dp)

private function sltcnd_3_use_nI_invariant(nI, ex, tSign, assert_occupation) result(hel)

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	nI(nel)
type(Excite_3_t),	intent(in)		::	ex
logical,	intent(in)		::	tSign
logical,	intent(in),	optional	::	assert_occupation

Return Value real(kind=dp)

private pure function sltcnd_0_base_ua(nI, exc) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
type(Excite_0_t),	intent(in)			::	exc

Return Value real(kind=dp)

private function sltcnd_1_base_ua(nI, ex, tSign, assert_occupation) result(hel)

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	nI(nel)
type(Excite_1_t),	intent(in)		::	ex
logical,	intent(in)		::	tSign
logical,	intent(in),	optional	::	assert_occupation

Return Value real(kind=dp)

private function sltcnd_1_kernel_ua(nI, exc) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
type(Excite_1_t)				::	exc

Return Value real(kind=dp)

private function sltcnd_2_base_ua(nI, ex, tSign, assert_occupation) result(hel)

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	nI(nel)
type(Excite_2_t),	intent(in)		::	ex
logical,	intent(in)		::	tSign
logical,	intent(in),	optional	::	assert_occupation

Return Value real(kind=dp)

private function sltcnd_2_kernel_ua(ex) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
type(Excite_2_t),	intent(in)			::	ex

Return Value real(kind=dp)

private function sltcnd_2_kernel_ua_3b(nI, exc) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
type(Excite_2_t),	intent(in)			::	exc

Return Value real(kind=dp)

private pure function sltcnd_0_tc_ua(nI, exc) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
type(Excite_0_t),	intent(in)			::	exc

Return Value real(kind=dp)

private function sltcnd_1_tc_ua(nI, exc, tSign, assert_occupation) result(hel)

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	nI(nel)
type(Excite_1_t),	intent(in)		::	exc
logical,	intent(in)		::	tSign
logical,	intent(in),	optional	::	assert_occupation

Return Value real(kind=dp)

private function sltcnd_2_tc_ua(nI, ex, tSign, assert_occupation) result(hel)

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	nI(nel)
type(Excite_2_t),	intent(in)		::	ex
logical,	intent(in)		::	tSign
logical,	intent(in),	optional	::	assert_occupation

Return Value real(kind=dp)

private function sltcnd_3_tc_ua(nI, ex, tSign, assert_occupation) result(hel)

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	nI(nEl)
type(Excite_3_t),	intent(in)		::	ex
logical,	intent(in)		::	tSign
logical,	intent(in),	optional	::	assert_occupation

Return Value real(kind=dp)

private function sltcnd_0_purify_spin_only_ladder(nI, exc) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
type(Excite_0_t),	intent(in)			::	exc

Return Value real(kind=dp)

private function sltcnd_0_purify_spin_full_s2(nI, exc) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
type(Excite_0_t),	intent(in)			::	exc

Return Value real(kind=dp)

private function nI_invariant_sltcnd_2_purify_spin(exc) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
type(Excite_2_t),	intent(in)			::	exc

Return Value real(kind=dp)

private function sltcnd_excit_SpinOrbIdx_t_Excite_1_t(ref, exc, tParity)

@brief Evaluate Matrix Element for Excite_1_t.

Arguments

Type	Intent		Name
type(SpinOrbIdx_t),	intent(in)	::	ref
type(Excite_1_t),	intent(in)	::	exc
logical,	intent(in)	::	tParity

Return Value real(kind=dp)

private function sltcnd_excit_SpinOrbIdx_t_Excite_2_t(ref, exc, tParity)

@brief Evaluate Matrix Element for Excite_2_t.

Arguments

Type	Intent		Name
type(SpinOrbIdx_t),	intent(in)	::	ref
type(Excite_2_t),	intent(in)	::	exc
logical,	intent(in)	::	tParity

Return Value real(kind=dp)

private function sltcnd_excit_Excite_Further_t(nI, exc)

@brief Excitations further than max_excit_rank should return 0

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nEl)
type(Excite_Further_t),	intent(in)			::	exc

Return Value real(kind=dp)

private pure function diagH_after_exc_1_base(nI, E_0, exc) result(hel)

Arguments

Type	Intent		Name
integer,	intent(in)	::	nI(nEl)
real(kind=dp),	intent(in)	::	E_0
type(Excite_1_t),	intent(in)	::	exc

Return Value real(kind=dp)

private pure function diagH_after_exc_2_base(nI, E_0, exc) result(hel)

Arguments

Type	Intent		Name
integer,	intent(in)	::	nI(nEl)
real(kind=dp),	intent(in)	::	E_0
type(Excite_2_t),	intent(in)	::	exc

Return Value real(kind=dp)

private pure function diagH_after_exc_3_base(nI, E_0, exc) result(hel)

Arguments

Type	Intent		Name
integer,	intent(in)	::	nI(nEl)
real(kind=dp),	intent(in)	::	E_0
type(Excite_3_t),	intent(in)	::	exc

sltcnd_mod Module

Contents

Uses

Contents

Variables

Interfaces

public interface sltcnd_excit

private function sltcnd_excit_Excite_Further_t(nI, exc)

Arguments

Return Value real(kind=dp)

private function sltcnd_excit_SpinOrbIdx_t_Excite_1_t(ref, exc, tParity)

Arguments

Return Value real(kind=dp)

private function sltcnd_excit_SpinOrbIdx_t_Excite_2_t(ref, exc, tParity)

Arguments

Return Value real(kind=dp)

Dummy Procedures and Procedure Pointers

public interface diagH_after_exc

Dummy Procedures and Procedure Pointers

public interface nI_invariant_sltcnd_excit

Dummy Procedures and Procedure Pointers

Abstract Interfaces

abstract interface

private function sltcnd_0_t(nI, exc)

Arguments

Return Value real(kind=dp)

abstract interface

private function sltcnd_1_t(nI, exc, tParity, assert_occupation) result(hel)

Arguments

Return Value real(kind=dp)

abstract interface

private function sltcnd_2_t(nI, exc, tParity, assert_occupation) result(hel)

Arguments

Return Value real(kind=dp)

abstract interface

private function sltcnd_3_t(nI, exc, tParity, assert_occupation) result(hel)

Arguments

Return Value real(kind=dp)

abstract interface

private function diagH_after_exc_1_t(nI, E_0, exc)

Arguments

Return Value real(kind=dp)

abstract interface

private function diagH_after_exc_2_t(nI, E_0, exc)

Arguments

Return Value real(kind=dp)

abstract interface

private function diagH_after_exc_3_t(nI, E_0, exc)

Arguments

Return Value real(kind=dp)

abstract interface

private function nI_invariant_sltcnd_2_t(exc) result(hel)

Arguments

Return Value real(kind=dp)

abstract interface

private function nI_invariant_sltcnd_3_t(exc) result(hel)

Arguments

Return Value real(kind=dp)

Functions

private elemental function get_2el(src1, tgt1, src2, tgt2)

Arguments

Return Value real(kind=dp)

private function adjoint_sltcnd_1(nI, ex, tSign, assert_occupation) result(hel)

Arguments

Return Value real(kind=dp)

private function adjoint_sltcnd_2(nI, ex, tSign, assert_occupation) result(hel)

Arguments

Return Value real(kind=dp)

private function adjoint_sltcnd_3(nI, ex, tSign, assert_occupation) result(hel)

Arguments

Return Value real(kind=dp)

private function adjoint_sltcnd_0(nI, ex) result(hel)

Arguments

Return Value real(kind=dp)

public function dyn_sltcnd_excit(ref, exc, tParity, assert_occupation) result(hel)

Arguments

Return Value real(kind=dp)

public function dyn_sltcnd_excit_old(nI, IC, ex, tParity) result(hel)

Arguments

Return Value real(kind=dp)