source: ThirdParty/mpqc_open/src/lib/util/psi3/libpsio/psifiles.h@ 00f983

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction Subpackage_levmar Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 00f983 was 860145, checked in by Frederik Heber <heber@…>, 8 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 5.5 KB
RevLine 
[0b990d]1#ifndef util_class_psi3_libpsio_psifiles_h_
2#define util_class_psi3_libpsio_psifiles_h_
3
4#define PSI_DEFAULT_FILE_PREFIX "psi"
5
6#define PSIF_CHKPT 32 /* new libpsio checkpoint file number */
7
8#define PSIF_OPTKING 1
9#define PSIF_DSCF 31
10#define PSIF_SO_TEI 33
11#define PSIF_OEI 35
12#define PSIF_SO_R12 38
13#define PSIF_SO_R12T1 39
14#define PSIF_DERINFO 40
15#define PSIF_SO_PRESORT 41
16#define PSIF_OLD_CHKPT 42 /* Until we have flexible PSIF_CHKPT this will store previous calculation info */
17#define PSIF_CIVECT 43 /* CI vector from DETCI along with string and determinant info */
18
19#define PSIF_AO_DGDBX 44 /* B-field derivative AO integrals over GIAO Gaussians -- only bra-ket
20 permutational symmetry holds */
21#define PSIF_AO_DGDBY 45
22#define PSIF_AO_DGDBZ 46
23
24#define PSIF_MO_R12 79
25#define PSIF_MO_R12T1 80
26
27#define PSIF_SO_PKSUPER1 92
28#define PSIF_SO_PKSUPER2 93
29
30#define PSIF_MO_TEI 72
31#define PSIF_MO_OPDM 73
32#define PSIF_MO_TPDM 74
33#define PSIF_MO_LAG 75
34#define PSIF_AO_OPDM 76 /* PSIF_AO_OPDM also contains AO Lagrangian */
35#define PSIF_AO_TPDM 77
36
37/*
38** MO Hessian File (also contains specialized integral and Fock lists.
39** See programs STABLE and CPHF for more info.
40** -TDC, 7/00
41*/
42#define PSIF_MO_HESS 78
43#define PSIF_CPHF 78
44
45/*
46** Additions for UHF-based transformations.
47** -TDC, 6/01
48*/
49#define PSIF_MO_AA_TEI 81
50#define PSIF_MO_BB_TEI 82
51#define PSIF_MO_AB_TEI 83
52#define PSIF_MO_AA_TPDM 84
53#define PSIF_MO_BB_TPDM 85
54#define PSIF_MO_AB_TPDM 86
55#define PSIF_AA_PRESORT 87 /* AA UHF twopdm presort file */
56#define PSIF_BB_PRESORT 88 /* BB UHF twopdm presort file */
57#define PSIF_AB_PRESORT 89 /* AB UHF twopdm presort file */
58
59/* All of these one-electron quantities have been moved into PSIF_OEI
60 Most integrals are real Hermitian hence only lower triangle of the matrix is written out */
61/* These macros give libpsio TOC strings for easy identification. */
62#define PSIF_SO_S "SO-basis Overlap Ints"
63#define PSIF_SO_T "SO-basis Kinetic Energy Ints"
64#define PSIF_SO_V "SO-basis Potential Energy Ints"
65#define PSIF_AO_S "AO-basis Overlap Ints"
66#define PSIF_AO_MX "AO-basis Mu-X Ints"
67#define PSIF_AO_MY "AO-basis Mu-Y Ints"
68#define PSIF_AO_MZ "AO-basis Mu-Z Ints"
69#define PSIF_MO_MX "MO-basis Mu-X Ints"
70#define PSIF_MO_MY "MO-basis Mu-Y Ints"
71#define PSIF_MO_MZ "MO-basis Mu-Z Ints"
72#define PSIF_AO_QXX "AO-basis Q-XX Ints" /* Electric quadrupole moment integrals */
73#define PSIF_AO_QXY "AO-basis Q-XY Ints"
74#define PSIF_AO_QXZ "AO-basis Q-XZ Ints"
75#define PSIF_AO_QYY "AO-basis Q-YY Ints"
76#define PSIF_AO_QYZ "AO-basis Q-YZ Ints"
77#define PSIF_AO_QZZ "AO-basis Q-ZZ Ints"
78
79/* These integrals are anti-Hermitian -- upper triangle has sign opposite of that of the lower triangle */
80#define PSIF_AO_NablaX "AO-basis Nabla-X Ints" /* integrals of nabla operator */
81#define PSIF_AO_NablaY "AO-basis Nabla-Y Ints"
82#define PSIF_AO_NablaZ "AO-basis Nabla-Z Ints"
83
84/* These integrals are pure imaginary Hermitian. We write the full matrix of the imaginary part of these
85integrals out (i.e. multiply by i=sqrt(-1) to get the integrals) */
86#define PSIF_AO_LX "AO-basis LX Ints" /* integrals of angular momentum operator */
87#define PSIF_AO_LY "AO-basis LY Ints"
88#define PSIF_AO_LZ "AO-basis LZ Ints"
89#define PSIF_AO_DSDB_X "AO-basis dS/dBx Ints" /* Overlap derivative integrals WRT B field */
90#define PSIF_AO_DSDB_Y "AO-basis dS/dBy Ints"
91#define PSIF_AO_DSDB_Z "AO-basis dS/dBz Ints"
92#define PSIF_AO_DHDB_X "AO-basis dh/dBx Ints" /* One-electron derivative integrals WRT B field */
93#define PSIF_AO_DHDB_Y "AO-basis dh/dBy Ints"
94#define PSIF_AO_DHDB_Z "AO-basis dh/dBz Ints"
95#define PSIF_AO_D2HDBDE_XX "AO-basis d2h/dBxdEx Ints" /* One-electron derivative integrals WRT E and B fields */
96#define PSIF_AO_D2HDBDE_XY "AO-basis d2h/dBxdEy Ints"
97#define PSIF_AO_D2HDBDE_XZ "AO-basis d2h/dBxdEz Ints"
98#define PSIF_AO_D2HDBDE_YX "AO-basis d2h/dBydEx Ints"
99#define PSIF_AO_D2HDBDE_YY "AO-basis d2h/dBydEy Ints"
100#define PSIF_AO_D2HDBDE_YZ "AO-basis d2h/dBydEz Ints"
101#define PSIF_AO_D2HDBDE_ZX "AO-basis d2h/dBzdEx Ints"
102#define PSIF_AO_D2HDBDE_ZY "AO-basis d2h/dBzdEy Ints"
103#define PSIF_AO_D2HDBDE_ZZ "AO-basis d2h/dBzdEz Ints"
104#define PSIF_MO_DFDB_X "AO-basis dF/dBx Ints" /* Fock operator derivative integrals WRT B field */
105#define PSIF_MO_DFDB_Y "AO-basis dF/dBy Ints"
106#define PSIF_MO_DFDB_Z "AO-basis dF/dBz Ints"
107
108#define PSIF_MO_OEI "MO-basis One-electron Ints"
109#define PSIF_MO_A_OEI "MO-basis Alpha One-electron Ints"
110#define PSIF_MO_B_OEI "MO-basis Beta One-electron Ints"
111#define PSIF_MO_FZC "MO-basis Frozen-Core Operator"
112#define PSIF_MO_A_FZC "MO-basis Alpha Frozen-Core Oper"
113#define PSIF_MO_B_FZC "MO-basis Beta Frozen-Core Oper"
114
115/* More macros */
116#define PSIF_AO_OPDM_TRIANG "AO-basis OPDM triang"
117#define PSIF_AO_LAG_TRIANG "AO-basis Lagrangian triang"
118#define PSIF_AO_OPDM_SQUARE "AO-basis OPDM square"
119#define PSIF_SO_OPDM "SO-basis OPDM"
120#define PSIF_SO_OPDM_TRIANG "SO-basis triang"
121
122/* PSI return codes --- for new PSI driver */
123#define PSI_RETURN_SUCCESS 0
124#define PSI_RETURN_FAILURE 1
125#define PSI_RETURN_ENDLOOP 2
126
127#endif
128
Note: See TracBrowser for help on using the repository browser.