MPQC 2.3.1

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psifiles.h
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
85 integrals 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