合并请求 共 32
Bugfix - (some) bindings not working for complex type scalar
#1097 · emielvb · 2025-10-30
separate K and J from Fock matrix calculation in RHF
#1093 · ThiboVE · 2025-10-15
add grad of AO binding
#1088 · emielvb · 2025-04-23
temporarily turn off GQCC check in github workflows.
#1087 · emielvb · 2025-04-22
Add minus sign in LondonGTO derivative final term
#1085 · emielvb · 2025-04-22
Feature - LAO gradient evaluation at point in space
#1083 · emielvb · 2025-04-18
Feature - Evaluate basis set (AOs) at a given point in space
#1082 · emielvb · 2025-04-16
Bugfix/website cmake specifications
#1080 · emielvb · 2025-04-07
Bugfix - Update deprecated github actions
#1079 · emielvb · 2025-04-07
Feature - linear momentum integrals in LAO basis
#1077 · emielvb · 2025-04-07