cc4s_export Module Reference

Molecular and Gamma-point periodic CC4S export from restricted RI-HF. RI_FLAVOR MO stores a weighted AO-pair triangle. The full vertex is C^T (T + T^T) C, dressed with the symmetric Coulomb inverse square root. The SCF tensors and orbitals are read only. MO transformations are distributed and bounded output pieces are gathered to the writing rank. More...

Functions/Subroutines
subroutine, public	write_cc4s (qs_env, converged)
	Check the requested export, canonicalize private Fock/overlap copies and write tensors.

Detailed Description

Molecular and Gamma-point periodic CC4S export from restricted RI-HF. RI_FLAVOR MO stores a weighted AO-pair triangle. The full vertex is C^T (T + T^T) C, dressed with the symmetric Coulomb inverse square root. The SCF tensors and orbitals are read only. MO transformations are distributed and bounded output pieces are gathered to the writing rank.

Function/Subroutine Documentation

write_cc4s()

subroutine, public cc4s_export::write_cc4s	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	converged )

Check the requested export, canonicalize private Fock/overlap copies and write tensors.

Parameters

qs_env	QS environment after SCF
converged	Whether the SCF actually converged (including the outer SCF)

Definition at line 95 of file cc4s_export.F.

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