knowles-group/gmb

gmb's Issues

EOM - [merged]

In GitLab by @Malop on May 24, 2021, 10:47

Merges eom -> master

Add EOM-CCSD

Use installed libtensor - [merged]

In GitLab by @KnowlesPJ on Jul 3, 2021, 09:23

Merges use-installed-libtensor -> master

add option to turn off self-energy and coupling - [merged]

In GitLab by @Malop on Oct 26, 2021, 14:15

Merges optional_self-energy -> master

Test - [merged]

In GitLab by @Malop on May 25, 2021, 14:30

Merges test -> master

trigger pipeline on master

Doc - [merged]

In GitLab by @Malop on May 25, 2021, 13:07

Merges doc -> master

add doxygen documentation

Interface to Molpro - [merged]

In GitLab by @KnowlesPJ on Aug 2, 2021, 07:40

Merges reverse-property-integral-sign -> master

Drive from Molpro, and get resultant energies

segfault in test hubbard-weak-polaritonic-ccsd when using installed libtensor

In GitLab by @KnowlesPJ on Jul 2, 2021, 11:40

It first showed when I merged master into https://gitlab.com/Knowles-group/gmb/-/commits/use-installed-libtensor but it is not established whether this comes from changes in master since use-installed-libtensor was forked, or from the different way of compiling libtensor, or some pre-existing bug which till now happened not to have effect.

Naming and option structure, and integration into Molpro

In GitLab by @KnowlesPJ on Apr 22, 2021, 11:58

Integration into Molpro is done most straightforwardly as with gci. gci has command-line options key1=value1, key2=value2,... which are subverted in the Molpro environment - see https://gitlab.com/molpro/gci/-/blob/09a4c927b394446070a34960a342eb2ae19221e3/src/molpro/gci/gciOptions.cpp#L46-54 - and become Molpro options which have to be declared in Molpro's registry.

• Move the option processing code from gci into molpro/utilities so that it can be used by both.

For an EOM calculation, do we want to do this in two separate runs, with the ground state saved to a file, or all in one? All in one is simpler.

We need a good name for the program, which will become the Molpro command name. ccgeneral ? SecondQuantization ?

Options:

ccgeneral, method="ccsd", states=[-6.1,-3.2]
ccgeneral, vibrations=[22,36], excitation_levels=????

https://www.molpro.net/manual/doku.php?id=time-dependent_density_functional_theory

Attempt to resolve DIIS instability by reducing maximum subspace size - [merged]

In GitLab by @KnowlesPJ on Jul 30, 2021, 10:53

Merges diis -> master

Enable gmb tests, disable libtensor tests - [merged]

In GitLab by @KnowlesPJ on Jun 25, 2021, 23:28

Merges ctest -> master

intermediates - [closed]

In GitLab by @Malop on Apr 29, 2021, 09:01

Merges intermediates -> master

CCSD rewritten using intermediates to speed it up

Draft: Test - [merged]

In GitLab by @Malop on May 24, 2021, 15:22

Merges test -> master

add test

Bespoke docker image for CI - [merged]

In GitLab by @KnowlesPJ on Jul 5, 2021, 07:37

Merges docker -> master

ccpolaritonic - [merged]

In GitLab by @Malop on Jun 25, 2021, 17:57

Merges ccpolaritonic -> master

add treatment of polaritons

Use installed libtensor when possible - [merged]

In GitLab by @KnowlesPJ on Jul 1, 2021, 11:31

Merges use-installed-libtensor -> master

Fix convergence of singlets to triplets and zero eigenvalues - [merged]

In GitLab by @Malop on Sep 6, 2021, 14:47

Merges check-eigenstate -> master

rewrite ccsd with intermediates - [merged]

In GitLab by @Malop on Apr 29, 2021, 09:03

Merges intermediates -> master

CCSD equations rewritten using intermediates to speed up the calculation

Options class, and reorganise gmb to be a library - [merged]

In GitLab by @KnowlesPJ on Jun 29, 2021, 10:15

Merges options -> master