diff --git a/qcschema/dev/wavefunction/result_wavefunction.py b/qcschema/dev/wavefunction/result_wavefunction.py index 7900d85..52c2b0d 100644 --- a/qcschema/dev/wavefunction/result_wavefunction.py +++ b/qcschema/dev/wavefunction/result_wavefunction.py @@ -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", @@ -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", @@ -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." +} diff --git a/qcschema/dev/wavefunction/scf_wavefunction.py b/qcschema/dev/wavefunction/scf_wavefunction.py index c2d93b0..452c386 100644 --- a/qcschema/dev/wavefunction/scf_wavefunction.py +++ b/qcschema/dev/wavefunction/scf_wavefunction.py @@ -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", @@ -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.", @@ -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"], +}