libcint

general GTO integrals for quantum chemistry

APACHE-2.0 License

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libcint - Libcint 4.0.0

Published by sunqm about 4 years ago

  • API Change. PTR_LIGHT_SPEED is replaced with PTR_EXPCUTOFF. Integral screening parameter can be passed through env[PTR_EXPCUTOFF]
  • Add short-range integrals for range-separation
  • Handle linear dependency in Rys polynomial
  • Avoid calling exit function (issue #41)
libcint - Libcint 3.1.1

Published by sunqm about 4 years ago

  • Add p orbital convention (py, pz, px)
libcint - Libcint 3.0.20

Published by sunqm over 4 years ago

  • Fix integral ggkin
libcint - Libcint 3.0.19

Published by sunqm almost 5 years ago

Support fractional nuclear charges

libcint - Libcint 3.0.18

Published by sunqm over 5 years ago

  • Fix undefined varialbe in nabla-rinv integral
  • Add integral < i | nabla-rinv | j >
libcint - Libcint 3.0.17

Published by sunqm over 5 years ago

  • 2nd order derivatives for 3c2e integral
  • 3c2e and 2c2e integrals for Gaussian type geminals
libcint - Libcint 3.0.15

Published by sunqm over 5 years ago

  • F12 second derivatives
  • Add integrals for Gaussian type geminals
  • Add 4th order derivatives of 2e integrals
libcint - Libcint 3.0.14

Published by sunqm almost 6 years ago

Add F12 integral derivatives

libcint - Libcint 3.0.13

Published by sunqm over 6 years ago

Add integrals for multipole operators

libcint - Libcint 3.0.12

Published by sunqm over 6 years ago

New integrals for the dipole operator with small components

libcint - Libcint 3.0.11

Published by sunqm over 6 years ago

Fix Breit integrals

libcint - Libcint 3.0.10

Published by sunqm over 6 years ago

Added multipolar integrals

libcint - Libcint 3.0.8

Published by sunqm over 6 years ago

Fix Fortran APIs

libcint - Libcint 3

Published by sunqm about 7 years ago

  • Support of F12 integrals.
libcint - Update tests

Published by sunqm about 8 years ago

Update tests for rpm build system.

libcint - Release for Debian/Fedora package system

Published by sunqm over 8 years ago

Fix some build and test problems to fit in Debian/Fedora package system.