Function sequant::closed_shell_spintrace¶
Defined in File spin.cpp
Function Documentation¶
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ExprPtr sequant::closed_shell_spintrace(const ExprPtr &expr, const container::svector<container::svector<Index>> &ext_index_groups = {})¶
Transforms an expression from spin orbital to spatial orbitals.
This functions is designed for integrating spin out of expression with Coupled Cluster equations in mind.
- Attention
This function may fail on arbitrarily created expressions that lacks proper index attributes.
- Parameters:
expr – ExprPtr with spin orbital indices
ext_index_groups – groups of external indices
- Returns:
an expression with spin integrated/adapted