slg_energies_derivatives Module Reference

Data Types
interface	energy_derivatives

Functions/Subroutines
type(energy_derivatives) function	energy_derivatives_init (s)
real function	optimalscaling (this)
subroutine	scale_prim (this, atom1, atom2, value, q_vector_in)
subroutine	dummy_matrix_element_prim2 (this, atom1, atom2, value, q_vector_in)
integer function	getatomid (this, atom)
real function	energy_prim (this)
real function	one_center_two_electronic_prim (this, atom)
real function	nonbondenergy_prim (this, atom1, atom2, image_translation)
real function	bondenergy_prim (this, geminal, factor)
real function	energy_prim2 (this)
real function	one_center_two_electronic_prim2 (this, atom)
real function	bondenergy_prim2 (this, geminal, factor)
real function	nonbondenergy_prim2 (this, atom1, atom2, image_translation)
subroutine	init_one_center_two_electronic_params (this, atom, C1, C2, C3, C4, C5, orb_exp, F0_ss, F0_pp, F0_sp, F2_pp, G1_sp)
real function	calculate_1el_density_matrix_slg_prim (geminal)
real function	calculate_1el_density_matrix_slg_prim2 (geminal)
real function	calculate_2el_density_matrix_slg_prim (geminal)
real function	calculate_2el_density_matrix_slg_prim2 (geminal)
real function	specific_core_core_repulsion_prim (atom1, atom2)
real function	specific_core_core_repulsion_prim2 (atom1, atom2)
subroutine	getqvector (this, pPoint1, pPoint2, q_vector)
real function	multipole_interactions_slg_prim2 (atom1, atom2)

Detailed Description

Todo:

Needs deep reshuffling. ALT

Function/Subroutine Documentation

bondenergy_prim()

real function slg_energies_derivatives::bondenergy_prim	(	class(energy_derivatives)	this,
		type(electronic_group), intent(inout)	geminal,
		real, intent(in)	factor
	)

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bondenergy_prim2()

real function slg_energies_derivatives::bondenergy_prim2	(	class(energy_derivatives)	this,
		type(electronic_group), intent(inout)	geminal,
		real, intent(in)	factor
	)

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calculate_1el_density_matrix_slg_prim()

real function slg_energies_derivatives::calculate_1el_density_matrix_slg_prim

(

type(electronic_group), intent(in)

geminal

)

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calculate_1el_density_matrix_slg_prim2()

real function slg_energies_derivatives::calculate_1el_density_matrix_slg_prim2

(

type(electronic_group), intent(in)

geminal

)

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calculate_2el_density_matrix_slg_prim()

real function slg_energies_derivatives::calculate_2el_density_matrix_slg_prim

(

type(electronic_group), intent(in)

geminal

)

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calculate_2el_density_matrix_slg_prim2()

real function slg_energies_derivatives::calculate_2el_density_matrix_slg_prim2

(

type(electronic_group), intent(in)

geminal

)

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dummy_matrix_element_prim2()

subroutine slg_energies_derivatives::dummy_matrix_element_prim2	(	class(energy_derivatives)	this,
		type(particle), intent(in)	atom1,
		type(particle), intent(in)	atom2,
		real, intent(in)	value,
		type(vector), intent(in)	q_vector_in
	)

energy_derivatives_init()

type(energy_derivatives) function slg_energies_derivatives::energy_derivatives_init

(

type(node)

s

)

energy_prim()

real function slg_energies_derivatives::energy_prim

(

class(energy_derivatives)

this

)

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energy_prim2()

real function slg_energies_derivatives::energy_prim2

(

class(energy_derivatives)

this

)

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getatomid()

integer function slg_energies_derivatives::getatomid	(	class(energy_derivatives), intent(in)	this,
		type(particle), intent(in)	atom
	)

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getqvector()

subroutine slg_energies_derivatives::getqvector	(	class(energy_derivatives)	this,
		type(point), intent(inout), pointer	pPoint1,
		type(point), intent(inout), pointer	pPoint2,
		type(vector), intent(out)	q_vector
	)

init_one_center_two_electronic_params()

subroutine slg_energies_derivatives::init_one_center_two_electronic_params	(	class(energy_derivatives)	this,
		type(particle), intent(inout)	atom,
		real, intent(out)	C1,
		real, intent(out)	C2,
		real, intent(out)	C3,
		real, intent(out)	C4,
		real, intent(out)	C5,
		real, intent(out)	orb_exp,
		real, intent(out)	F0_ss,
		real, intent(out)	F0_pp,
		real, intent(out)	F0_sp,
		real, intent(out)	F2_pp,
		real, intent(out)	G1_sp
	)

multipole_interactions_slg_prim2()

real function slg_energies_derivatives::multipole_interactions_slg_prim2	(	type(particle), intent(inout)	atom1,
		type(particle), intent(inout)	atom2
	)

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nonbondenergy_prim()

real function slg_energies_derivatives::nonbondenergy_prim	(	class(energy_derivatives)	this,
		type(particle), intent(inout)	atom1,
		type(particle), intent(inout)	atom2,
		real, dimension(3), intent(in)	image_translation
	)

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nonbondenergy_prim2()

real function slg_energies_derivatives::nonbondenergy_prim2	(	class(energy_derivatives)	this,
		type(particle), intent(inout)	atom1,
		type(particle), intent(inout)	atom2,
		real, dimension(3), intent(in)	image_translation
	)

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one_center_two_electronic_prim()

real function slg_energies_derivatives::one_center_two_electronic_prim	(	class(energy_derivatives)	this,
		type(particle), intent(inout)	atom
	)

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one_center_two_electronic_prim2()

real function slg_energies_derivatives::one_center_two_electronic_prim2	(	class(energy_derivatives)	this,
		type(particle), intent(inout)	atom
	)

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optimalscaling()

real function slg_energies_derivatives::optimalscaling

(

class(energy_derivatives)

this

)

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scale_prim()

subroutine slg_energies_derivatives::scale_prim	(	class(energy_derivatives)	this,
		type(particle), intent(in)	atom1,
		type(particle), intent(in)	atom2,
		real, intent(in)	value,
		type(vector), intent(in)	q_vector_in
	)

specific_core_core_repulsion_prim()

real function slg_energies_derivatives::specific_core_core_repulsion_prim	(	type(particle), intent(inout)	atom1,
		type(particle), intent(inout)	atom2
	)

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specific_core_core_repulsion_prim2()

real function slg_energies_derivatives::specific_core_core_repulsion_prim2	(	type(particle), intent(inout)	atom1,
		type(particle), intent(inout)	atom2
	)

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