Get_Initial_Orbitals.F File Reference

Functions/Subroutines
subroutine	get_initial_orbitals (PSI)
subroutine	get_initial_nlevelorbitals (PSI)
subroutine	hermite_polynomial (k, x, H)

Function/Subroutine Documentation

subroutine get_initial_nlevelorbitals

(

complex*16, dimension(ndvr_x*ndvr_y*ndvr_z,morb,nlevel)

PSI

)

If Diagonalize_OneBodyh input variable is true, then the Initial guess is taken as the ground-state of the potential Vexternal(I)

Initial guess is constructed by hands

Depending on Diagonalize_OneBodyh, the Initial guess is taken as the ground-state of a the potential Vexternal(I)

References get_1bodypotential(), and function_library::schmidtortho_nlevel().

Referenced by master_slave_parallelization::master_fci(), and master_slave_parallelization::master_mctdhbf().

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subroutine get_initial_orbitals

(

complex*16, dimension(ndvr_x*ndvr_y*ndvr_z,morb)

PSI

)

If Diagonalize_OneBodyh input variable is true, then the Initial guess is taken as the ground-state of the potential Vexternal(I)

Initial guess is constructed by hands

Depending on Diagonalize_OneBodyh, the Initial guess is taken as the ground-state of a the potential Vexternal(I)

References function_library::ddgamma(), get_1bodypotential(), diagonalize::guess_diag(), input_output::guess_read_orb(), random::haar_u_n(), hermite_polynomial(), and function_library::schmidtortho().

Referenced by master_slave_parallelization::master_fci(), and master_slave_parallelization::master_mctdhbf().

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subroutine hermite_polynomial	(	integer	k,
		real*8	x,
		real*8, dimension(morb)	H
	)

Referenced by get_initial_orbitals().

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