Skip to content

Active space extension #83

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Open
mrossinek wants to merge 3 commits into
base: master
Choose a base branch
from
Open

Active space extension #83

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
3 commits
Select commit Hold shift + click to select a range
ed60ea1
Add electron-repulsion integral keywords
mrossinek Jun 10, 2022
9ebe4de
Naively add support for MO-basis keywords
mrossinek Jun 23, 2022
2f70a47
Remove unneeded spin-differentiating ERI keywords
mrossinek Jul 25, 2022
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
55 changes: 55 additions & 0 deletions qcschema/dev/wavefunction/result_wavefunction.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -29,6 +29,18 @@
}


result_wavefunction["density_mo_a"] = {
"type": "string",
"description": "Alpha-spin density in the MO basis of the primary return."
}


result_wavefunction["density_mo_b"] = {
"type": "string",
"description": "Beta-spin density in the MO basis of the primary return."
}


# Fock matrix
result_wavefunction["fock_a"] = {
"type": "string",
Expand All @@ -42,6 +54,18 @@
}


result_wavefunction["fock_mo_a"] = {
"type": "string",
"description": "Alpha-spin Fock matrix in the MO basis of the primary return."
}


result_wavefunction["fock_mo_b"] = {
"type": "string",
"description": "Beta-spin Fock matrix in the MO basis of the primary return."
}


# Eigenvalues
result_wavefunction["eigenvalues_a"] = {
"type": "string",
Expand All @@ -66,3 +90,34 @@
"type": "string",
"description": "Beta-spin orbital occupations of the primary return."
}


# Electron-Repulsion Integrals
result_wavefunction["eri"] = {
"type": "string",
"description": "Electron-repulsion integrals in the AO basis of the primary return."
}


result_wavefunction["eri_mo_aa"] = {
"type": "string",
"description": "Alpha-alpha-spin electron-repulsion integrals in the MO basis of the primary return."
}


result_wavefunction["eri_mo_ab"] = {
"type": "string",
"description": "Alpha-beta-spin electron-repulsion integrals in the MO basis of the primary return."
}


result_wavefunction["eri_mo_ba"] = {
"type": "string",
"description": "Beta-alpha-spin electron-repulsion integrals in the MO basis of the primary return."
}


result_wavefunction["eri_mo_bb"] = {
"type": "string",
"description": "Beta-beta-spin electron-repulsion integrals in the MO basis of the primary return."
}
72 changes: 72 additions & 0 deletions qcschema/dev/wavefunction/scf_wavefunction.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -37,6 +37,22 @@
}


scf_wavefunction["scf_density_mo_a"] = {
"type": "array",
"description": "SCF alpha-spin density in the MO basis.",
"items": {"type": "number"},
"shape": ["nmo", "nmo"]
}


scf_wavefunction["scf_density_mo_b"] = {
"type": "array",
"description": "SCF beta-spin density in the MO basis.",
"items": {"type": "number"},
"shape": ["nmo", "nmo"]
}


# Fock matrix
scf_wavefunction["scf_fock_a"] = {
"type": "array",
Expand All @@ -54,6 +70,22 @@
}


scf_wavefunction["scf_fock_mo_a"] = {
"type": "array",
"description": "SCF alpha-spin Fock matrix in the MO basis.",
"items": {"type": "number"},
"shape": ["nmo", "nmo"]
}


scf_wavefunction["scf_fock_mo_b"] = {
"type": "array",
"description": "SCF beta-spin Fock matrix in the MO basis.",
"items": {"type": "number"},
"shape": ["nmo", "nmo"]
}


scf_wavefunction["scf_coulomb_a"] = {
"type": "array",
"description": "SCF alpha-spin Coulomb matrix in the AO basis.",
Expand Down Expand Up @@ -119,3 +151,43 @@
"shape": ["nmo"]
}


# Electron-Repulsion Integrals
scf_wavefunction["scf_eri"] = {
"type": "array",
"description": "SCF electron-repulsion integrals in the AO basis.",
"items": {"type": "number"},
"shape": ["nao", "nao", "nao", "nao"],
}


scf_wavefunction["scf_eri_mo_aa"] = {
"type": "array",
"description": "SCF alpha-alpha-spin electron-repulsion integrals in the MO basis.",
"items": {"type": "number"},
"shape": ["nmo", "nmo", "nmo", "nmo"],
}


scf_wavefunction["scf_eri_mo_ab"] = {
"type": "array",
"description": "SCF alpha-beta-spin electron-repulsion integrals in the MO basis.",
"items": {"type": "number"},
"shape": ["nmo", "nmo", "nmo", "nmo"],
}


scf_wavefunction["scf_eri_mo_ba"] = {
"type": "array",
"description": "SCF beta-alpha-spin electron-repulsion integrals in the MO basis.",
"items": {"type": "number"},
"shape": ["nmo", "nmo", "nmo", "nmo"],
}


scf_wavefunction["scf_eri_mo_bb"] = {
"type": "array",
"description": "SCF beta-beta-spin electron-repulsion integrals in the MO basis.",
"items": {"type": "number"},
"shape": ["nmo", "nmo", "nmo", "nmo"],
}