cc2, cc3, bccd, cepa, dhdft, sdsc separation, zapt. format

[loriab]

Description

Develop stdsuite further for Psi4 and QCDB testing.

Changelog description

• Cfour
  • parsing for BCCD and BCCD(T)
• Gamess
  • CHANGE saving ROHF MP2 ZAPT quantities from MP2 to ZAPT qcvars
  • stop saving HF TOTAL ENERGY qcvar in DFT calcs, as it's not canonical HF energy
• NWChem
  • run b2plyp and parse and save dhdft qcvars correctly
  • collect cc2
• Refs and stdsuite
  • create different sections in ref storage for standard orbitals (SD) and semicanonical (SC) orbitals for CONV-AE-CONV and CONV-FC-CONV. SD's are small sections, and for AE, largely a copy from SC. This enables detangling CCSD and CCSD(T) reference duels that arise (1) because there are multiple legitimate formulations, esp. for FC ROHF and (2) while nearly all programs only produce SC CCSD(T), for CCSD programs produce only SC, only SD, or both, with varying defaults.
  • by default, SD sections are chosen for RHF and UHF and SC sections for ROHF. any downstream project using the stdsuite interface will need to add an extra argument.
  • add qcvars contracts for ZAPT2, CEPA(1), CEPA(3), ACPF, AQCC, BCCD, BCCD(T), CC2, and CC3
  • add qcvars contracts for DHDFT and check that it and plain DFT aren't setting HF and MP2 qcvars on non-canonical quantities
  • add references for the methods above mostly in CONV
  • in DF/CD, add refs for CCD and SVWN, WB97X, B2PLYP DFTs.

Status

• [x] Code base linted
• [x] Ready to go

[codecov[bot]]

Codecov Report

Merging #376 (bcfa5f1) into master (7f8c58a) will decrease coverage by 0.82%. The diff coverage is 18.40%.

Additional details and impacted files

[lgtm-com[bot]]

This pull request introduces 1 alert when merging 530f1efe530da96c114c83602aaa2260a4fcee38 into 2793f5853eccb591741973351f009ea1ecb04ac9 - view on LGTM.com

new alerts:

• 1 for Unused local variable

[lgtm-com[bot]]

This pull request introduces 1 alert when merging 817cd10031260bb543eb193a69a1d68d35d138a1 into 2793f5853eccb591741973351f009ea1ecb04ac9 - view on LGTM.com

new alerts:

• 1 for Unused local variable

[lgtm-com[bot]]

This pull request introduces 1 alert when merging 51f911914d04b7e086cb56a412887107a448454c into 2793f5853eccb591741973351f009ea1ecb04ac9 - view on LGTM.com

new alerts:

• 1 for Unused local variable

[lgtm-com[bot]]

This pull request introduces 1 alert when merging 2c78a29723f2859368fc575756ce2ae36952ff0f into 7f8c58a3b32929c2505e77e17136c8856ae269d9 - view on LGTM.com

new alerts:

• 1 for Unused local variable

[lgtm-com[bot]]

This pull request introduces 1 alert when merging 69c85b040d1c066d81e2aad1f516939e763f8325 into 7f8c58a3b32929c2505e77e17136c8856ae269d9 - view on LGTM.com

new alerts:

• 1 for Unused local variable

[lgtm-com[bot]]

This pull request introduces 1 alert when merging eed68e97651e8e42ea00b1ce9593f054b44858e4 into 7f8c58a3b32929c2505e77e17136c8856ae269d9 - view on LGTM.com

new alerts:

• 1 for Unused local variable

[lgtm-com[bot]]

This pull request introduces 1 alert when merging bcfa5f1ac6c4e06ca15acf108365afb77203855c into 7f8c58a3b32929c2505e77e17136c8856ae269d9 - view on LGTM.com

new alerts:

• 1 for Unused local variable