Psi4
psifiles.h
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1 /*
2  * @BEGIN LICENSE
3  *
4  * Psi4: an open-source quantum chemistry software package
5  *
6  * Copyright (c) 2007-2017 The Psi4 Developers.
7  *
8  * The copyrights for code used from other parties are included in
9  * the corresponding files.
10  *
11  * This file is part of Psi4.
12  *
13  * Psi4 is free software; you can redistribute it and/or modify
14  * it under the terms of the GNU Lesser General Public License as published by
15  * the Free Software Foundation, version 3.
16  *
17  * Psi4 is distributed in the hope that it will be useful,
18  * but WITHOUT ANY WARRANTY; without even the implied warranty of
19  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
20  * GNU Lesser General Public License for more details.
21  *
22  * You should have received a copy of the GNU Lesser General Public License along
23  * with Psi4; if not, write to the Free Software Foundation, Inc.,
24  * 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
25  *
26  * @END LICENSE
27  */
28 
29 /*
30 ** PSIFILES.H
31 **
32 ** This header file contains the definitions of the numbers assigned
33 ** to various binary files in PSI. This was created primarily to
34 ** help avoid conflicts in the numbering of new PSI files in developmental
35 ** programs but will grow to encompass some older binary files.
36 **
37 ** This additional level of abstraction will aid in the maintenance of
38 ** code. You are strongly encouraged to refer to files using these
39 ** definitions rather than the actual numbers; the numbers may change
40 ** in the future but the names will not.
41 **
42 ** Created by C. David Sherrill on 29 April 1998
43 **
44 ** Make sure that you comment any new additions to this, so they are inlined
45 ** into the manual as well as the psifiles.py python file. Note the format
46 ** of the existing comment markers, and keep comments on one line.
47 */
48 
49 #ifndef _psi_include_psifiles_h_
50 #define _psi_include_psifiles_h_
51 
52 #define PSI_DEFAULT_FILE_PREFIX "psi"
53 
54 #define PSIF_OPTKING 1 /*- -*/
55 #define PSIF_GRAD 11 /*- geometry optimization, geometry, and gradient; currently is an ASCII file like output.grad -*/
56 #define PSIF_INTCO 12 /*- internal coordinates file, currently is ASCII file like output.intco -*/
57 #define PSIF_3INDEX 16 /*- -*/
58 #define PSIF_DSCF 31 /*- -*/
59 #define PSIF_CHKPT 32 /*- new libpsio checkpoint file number -*/
60 #define PSIF_SO_TEI 33 /*- -*/
61 #define PSIF_SO_PK 34 /*- -*/
62 #define PSIF_OEI 35 /*- -*/
63 #define PSIF_SO_ERF_TEI 36 /*- -*/
64 #define PSIF_SO_ERFC_TEI 37 /*- -*/
65 #define PSIF_SO_R12 38 /*- -*/
66 #define PSIF_SO_R12T1 39 /*- -*/
67 #define PSIF_DERINFO 40 /*- -*/
68 #define PSIF_SO_PRESORT 41 /*- -*/
69 #define PSIF_OLD_CHKPT 42 /*- Until we have flexible PSIF_CHKPT this will store previous calculation info -*/
70 #define PSIF_CIVECT 43 /*- CI vector from DETCI along with string and determinant info -*/
71 
72 #define PSIF_AO_DGDBX 44 /*- B-field derivative AO integrals over GIAO Gaussians -- only bra-ket permutational symmetry holds -*/
73 #define PSIF_AO_DGDBY 45 /*- -*/
74 #define PSIF_AO_DGDBZ 46 /*- -*/
75 /* PSIMRCC files */
76 #define PSIF_PSIMRCC_INTEGRALS 50 /*- -*/
77 #define PSIF_PSIMRCC_RESTART 51 /*- -*/
78 /* MCSCF files */
79 #define PSIF_MCSCF 52 /*- -*/
80 #define PSIF_TPDM_HALFTRANS 53 /*- -*/
81 #define PSIF_DETCAS 60 /*- -*/
82 // The integral files used by libtrans
83 #define PSIF_LIBTRANS_DPD 61 /*- libtrans: All transformed integrals in DPD format are sent here by default -*/
84 #define PSIF_LIBTRANS_A_HT 62 /*- libtrans: Alpha half-transformed integrals in DPD format -*/
85 #define PSIF_LIBTRANS_B_HT 63 /*- libtrans: Beta half-tranformed integrals in DPD format -*/
86 
87 #define PSIF_LIBDIIS 64 /*- Storage for libdiis -*/
88 #define PSIF_DFT_GRID 65 /*- Storage for DFT/pseudospectral grid -*/
89 // DFCC 3-index files
90 #define PSIF_DF_TENSOR 66 /*- -*/
91 #define PSIF_PS_TENSOR 67 /*- -*/
92 
93 #define PSIF_TPDM_PRESORT 71 /*- -*/
94 #define PSIF_MO_TEI 72 /*- -*/
95 #define PSIF_MO_OPDM 73 /*- -*/
96 #define PSIF_MO_TPDM 74 /*- -*/
97 #define PSIF_MO_LAG 75 /*- -*/
98 #define PSIF_AO_OPDM 76 /*- PSIF_AO_OPDM also contains AO Lagrangian -*/
99 #define PSIF_AO_TPDM 77 /*- -*/
100 
101 #define PSIF_DBOC 78 /*- dboc: -*/
102 
103 #define PSIF_MO_R12 79 /*- -*/
104 #define PSIF_MO_R12T2 80 /*- -*/
105 
106 /*
107 ** Additions for UHF-based transformations.
108 ** -TDC, 6/01
109 */
110 #define PSIF_MO_AA_TEI 81 /*- -*/
111 #define PSIF_MO_BB_TEI 82 /*- -*/
112 #define PSIF_MO_AB_TEI 83 /*- -*/
113 #define PSIF_MO_AA_TPDM 84 /*- -*/
114 #define PSIF_MO_BB_TPDM 85 /*- -*/
115 #define PSIF_MO_AB_TPDM 86 /*- -*/
116 #define PSIF_AA_PRESORT 87 /*- AA UHF twopdm presort file -*/
117 #define PSIF_BB_PRESORT 88 /*- BB UHF twopdm presort file -*/
118 #define PSIF_AB_PRESORT 89 /*- AB UHF twopdm presort file -*/
119 /*
120 ** MO Hessian File (also contains specialized integral and Fock lists.
121 ** See programs STABLE and CPHF for more info.
122 ** -TDC, 7/00
123 */
124 #define PSIF_MO_HESS 90 /*- -*/
125 #define PSIF_CPHF 91 /*- -*/
126 
127 #define PSIF_SO_PKSUPER1 92 /*- -*/
128 #define PSIF_SO_PKSUPER2 93 /*- -*/
129 
130 // The half-transformed integrals
131 #define PSIF_HALFT0 94 /*- -*/
132 #define PSIF_HALFT1 95 /*- -*/
133 
134 #define PSIF_DFSCF_A 96 /*- B Matrix containing 3-index tensor in AOs for use with DF-SCF -*/
135 #define PSIF_DFSCF_BJ 97 /*- B Matrix containing 3-index tensor in AOs with J^-1/2 for use with DF-SCF -*/
136 #define PSIF_DFSCF_K 98 /*- Exchange tensor for DF-SCF -*/
137 #define PSIF_DFSCF_BJI 99 /*- The three-center integrals for DF-SCF -*/
138 
139 /* The miscellaneous CC information file */
140 #define PSIF_CC_INFO 100 /*- -*/
141 /* One-electron integral files */
142 #define PSIF_CC_OEI 101 /*- -*/
143 /* Two-electron integral files */ /* pqnum rsnum */
144 #define PSIF_CC_AINTS 102 /*- -*/
145 #define PSIF_CC_BINTS 103 /*- -*/
146 #define PSIF_CC_CINTS 104 /*- -*/
147 #define PSIF_CC_DINTS 105 /*- -*/
148 #define PSIF_CC_EINTS 106 /*- -*/
149 #define PSIF_CC_FINTS 107 /*- -*/
150 
151 /* Two-electron amplitudes, intermediates, and densities */
152 #define PSIF_CC_DENOM 108 /*- -*/
153 #define PSIF_CC_TAMPS 109 /*- -*/
154 #define PSIF_CC_GAMMA 110 /*- -*/
155 #define PSIF_CC_MISC 111 /*- -*/
156 #define PSIF_CC_HBAR 112 /*- -*/
157 
158 #define PSIF_CC_OEI_NEW 113 /*- -*/
159 #define PSIF_CC_GAMMA_NEW 114 /*- -*/
160 #define PSIF_CC_AINTS_NEW 115 /*- -*/
161 #define PSIF_CC_BINTS_NEW 116 /*- -*/
162 #define PSIF_CC_CINTS_NEW 117 /*- -*/
163 #define PSIF_CC_DINTS_NEW 118 /*- -*/
164 #define PSIF_CC_EINTS_NEW 119 /*- -*/
165 #define PSIF_CC_FINTS_NEW 120 /*- -*/
166 
167 /* ground state lambda and intermediates for excited states */
168 #define PSIF_CC_LAMBDA 121 /*- -*/
169 
170 /* converged eigenvectors of hbar */
171 #define PSIF_CC_RAMPS 122 /*- -*/
172 #define PSIF_CC_LAMPS 123 /*- -*/
173 
174 #define PSIF_CC_LR 124 /*- -*/
175 
176 #define PSIF_CC_DIIS_ERR 125 /*- -*/
177 #define PSIF_CC_DIIS_AMP 126 /*- -*/
178 
179 #define PSIF_CC_TMP 127 /*- -*/
180 #define PSIF_CC_TMP0 128 /*- -*/
181 #define PSIF_CC_TMP1 129 /*- -*/
182 #define PSIF_CC_TMP2 130 /*- -*/
183 #define PSIF_CC_TMP3 131 /*- -*/
184 #define PSIF_CC_TMP4 132 /*- -*/
185 #define PSIF_CC_TMP5 133 /*- -*/
186 #define PSIF_CC_TMP6 134 /*- -*/
187 #define PSIF_CC_TMP7 135 /*- -*/
188 #define PSIF_CC_TMP8 135 /*- -*/
189 #define PSIF_CC_TMP9 137 /*- -*/
190 #define PSIF_CC_TMP10 138 /*- -*/
191 #define PSIF_CC_TMP11 139 /*- -*/
192 /* temporary files for CCEOM and CCLAMBDA */
193 #define PSIF_EOM_D 140 /*- -*/
194 #define PSIF_EOM_CME 141 /*- -*/
195 #define PSIF_EOM_Cme 142 /*- -*/
196 #define PSIF_EOM_CMNEF 143 /*- -*/
197 #define PSIF_EOM_Cmnef 144 /*- -*/
198 #define PSIF_EOM_CMnEf 145 /*- -*/
199 #define PSIF_EOM_SIA 146 /*- -*/
200 #define PSIF_EOM_Sia 147 /*- -*/
201 #define PSIF_EOM_SIJAB 148 /*- -*/
202 #define PSIF_EOM_Sijab 149 /*- -*/
203 #define PSIF_EOM_SIjAb 150 /*- -*/
204 #define PSIF_EOM_R 151 /*- holds residual -*/
205 #define PSIF_CC_GLG 152 /*- left-hand psi for g.s. parts of cc-density -*/
206 #define PSIF_CC_GL 153 /*- left-hand psi for e.s. parts of cc-density -*/
207 #define PSIF_CC_GR 154 /*- right-hand eigenvector for cc-density -*/
208 #define PSIF_EOM_TMP1 155 /*- intermediates just for single contractions -*/
209 #define PSIF_EOM_TMP0 156 /*- temporary copies of density -*/
210 #define PSIF_EOM_TMP_XI 157 /*- intermediates for xi computation -*/
211 #define PSIF_EOM_XI 158 /*- xi = dE/dt amplitudes -*/
212 #define PSIF_EOM_TMP 159 /*- intermediates used more than once -*/
213 #define PSIF_CC3_HET1 160 /*- [H,e^T1] -*/
214 #define PSIF_CC3_HC1 161 /*- [H,C1] -*/
215 #define PSIF_CC3_HC1ET1 162 /*- [[H,e^T1],C1] -*/
216 #define PSIF_CC3_MISC 163 /*- various intermediates needed in CC3 codes -*/
217 #define PSIF_CC2_HET1 164 /*- [H,e^T1] -*/
218 
219 /* Markers for the first and last CC file numbers */
220 #define PSIF_CC_MIN PSIF_CC_INFO /*- -*/
221 #define PSIF_CC_MAX PSIF_CC2_HET1 /*- -*/
222 
223 #define PSIF_WK_PK 165 /*- File to contain wK pre-sorted integrals for PK -*/
224 
225 #define PSIF_SCF_MOS 180 /*- Save SCF orbitals for re-use later as guess, etc. -*/
226 #define PSIF_DFMP2_AIA 181 /*- Unfitted three-index MO ints for DFMP2 -*/
227 #define PSIF_DFMP2_QIA 182 /*- Fitted-three index MO ints for DFMP2 -*/
228 
229 #define PSIF_ADC 183 /*- ADC -*/
230 #define PSIF_ADC_SEM 184 /*- ADC -*/
231 
232 #define PSIF_SAPT_DIMER 190 /*- SAPT Two-Body Dimer -*/
233 #define PSIF_SAPT_MONOMERA 191 /*- SAPT Two-Body Mon A -*/
234 #define PSIF_SAPT_MONOMERB 192 /*- SAPT Two-Body Mon B -*/
235 
236 #define PSIF_SAPT_AA_DF_INTS 193 /*- SAPT AA DF Ints -*/
237 #define PSIF_SAPT_AB_DF_INTS 194 /*- SAPT AB DF Ints -*/
238 #define PSIF_SAPT_BB_DF_INTS 195 /*- SAPT BB DF Ints -*/
239 #define PSIF_SAPT_AMPS 196 /*- SAPT Amplitudes -*/
240 #define PSIF_SAPT_TEMP 197 /*- SAPT Temporary worlds fastest code file -*/
241 
242 #define PSIF_SAPT_LRINTS 198 /*- SAPT0 2-Body linear response LDA integrals -*/
243 
244 #define PSIF_SO_D1OEI 199 /*- Derivative OEIs are stored in file 199 -*/
245 #define PSIF_SO_D1ERI 200 /*- Derivative ERIs are stored in files 200, 201, 202, etc. File 200 -*/
246 
247 #define PSIF_3B_SAPT_TRIMER 220 /*- SAPT Three-Body Trimer -*/
248 #define PSIF_3B_SAPT_DIMER_AB 221 /*- SAPT Three-Body Dimer AB -*/
249 #define PSIF_3B_SAPT_DIMER_AC 222 /*- SAPT Three-Body Dimer AC -*/
250 #define PSIF_3B_SAPT_DIMER_BC 223 /*- SAPT Three-Body Dimer BC -*/
251 #define PSIF_3B_SAPT_MONOMER_A 224 /*- SAPT Three-Body Mon A -*/
252 #define PSIF_3B_SAPT_MONOMER_B 225 /*- SAPT Three-Body Mon B -*/
253 #define PSIF_3B_SAPT_MONOMER_C 226 /*- SAPT Three-Body Mon C -*/
254 #define PSIF_3B_SAPT_AA_DF_INTS 227 /*- -*/
255 #define PSIF_3B_SAPT_BB_DF_INTS 228 /*- -*/
256 #define PSIF_3B_SAPT_CC_DF_INTS 229 /*- -*/
257 #define PSIF_3B_SAPT_AMPS 230 /*- -*/
258 
259 #define PSIF_DCC_IJAK 250 /*- CEPA/CC (ij|ak) -*/
260 #define PSIF_DCC_IJAK2 251 /*- CEPA/CC (ij|ak) -*/
261 #define PSIF_DCC_ABCI 252 /*- CEPA/CC (ia|bc) -*/
262 #define PSIF_DCC_ABCI2 253 /*- CEPA/CC (ia|bc) -*/
263 #define PSIF_DCC_ABCI3 254 /*- CEPA/CC (ia|bc) -*/
264 #define PSIF_DCC_ABCI4 255 /*- CEPA/CC (ia|bc) -*/
265 #define PSIF_DCC_ABCI5 256 /*- CEPA/CC (ia|bc) -*/
266 #define PSIF_DCC_ABCD1 257 /*- CEPA/CC (ab|cd)+ -*/
267 #define PSIF_DCC_ABCD2 258 /*- CEPA/CC (ab|cd)- -*/
268 #define PSIF_DCC_IJAB 259 /*- CEPA/CC (ij|ab) -*/
269 #define PSIF_DCC_IAJB 260 /*- CEPA/CC (ia|jb) -*/
270 #define PSIF_DCC_IJKL 261 /*- CEPA/CC (ij|kl) -*/
271 #define PSIF_DCC_OVEC 262 /*- CEPA/CC old vectors for diis -*/
272 #define PSIF_DCC_EVEC 263 /*- CEPA/CC error vectors for diis -*/
273 #define PSIF_DCC_R2 264 /*- CEPA/CC residual -*/
274 #define PSIF_DCC_TEMP 265 /*- CEPA/CC temporary storage -*/
275 #define PSIF_DCC_T2 266 /*- CEPA/CC t2 amplitudes -*/
276 #define PSIF_DCC_QSO 267 /*- DFCC 3-index integrals -*/
277 #define PSIF_DCC_SORT_START 270 /*- CEPA/CC integral sort starting file number -*/
278 
279 #define PSIF_SAPT_CCD 271 /*- SAPT2+ CCD Utility File -*/
280 
281 #define PSIF_HESS 272 /*- Hessian Utility File -*/
282 
283 #define PSIF_OCC_DPD 273 /*- OCC DPD -*/
284 #define PSIF_OCC_DENSITY 274 /*- OCC Density -*/
285 #define PSIF_OCC_IABC 275 /*- OCC out-of-core <IA|BC> -*/
286 #define PSIF_DFOCC_INTS 276 /*- DFOCC Integrals -*/
287 #define PSIF_DFOCC_AMPS 277 /*- DFOCC Amplitudes -*/
288 #define PSIF_DFOCC_DENS 278 /*- DFOCC PDMs -*/
289 #define PSIF_DFOCC_IABC 279 /*- DFOCC (IA|BC) -*/
290 #define PSIF_DFOCC_ABIC 280 /*- DFOCC <AB|IC> -*/
291 #define PSIF_DFOCC_MIABC 281 /*- DFOCC M_iabc -*/
292 #define PSIF_DFOCC_TEMP 282 /*- DFOCC temporary storage -*/
293 
294 #define PSIF_SAD 300 /*- A SAD file (File for SAD related quantities -*/
295 
296 /* All of these one-electron quantities have been moved into PSIF_OEI
297  Most integrals are real Hermitian hence only lower triangle of the matrix is written out */
298 /* These macros give libpsio TOC strings for easy identification. */
299 #define PSIF_SO_S "SO-basis Overlap Ints"
300 #define PSIF_SO_T "SO-basis Kinetic Energy Ints"
301 #define PSIF_SO_V "SO-basis Potential Energy Ints"
302 #define PSIF_SO_H "SO-basis Core Hamiltonian"
303 #define PSIF_AO_S "AO-basis Overlap Ints"
304 #define PSIF_AO_MX "AO-basis Mu-X Ints"
305 #define PSIF_AO_MY "AO-basis Mu-Y Ints"
306 #define PSIF_AO_MZ "AO-basis Mu-Z Ints"
307 #define PSIF_MO_MX "MO-basis Mu-X Ints"
308 #define PSIF_MO_MY "MO-basis Mu-Y Ints"
309 #define PSIF_MO_MZ "MO-basis Mu-Z Ints"
310 #define PSIF_AO_QXX "AO-basis Q-XX Ints" /* Electric quadrupole moment integrals */
311 #define PSIF_AO_QXY "AO-basis Q-XY Ints"
312 #define PSIF_AO_QXZ "AO-basis Q-XZ Ints"
313 #define PSIF_AO_QYY "AO-basis Q-YY Ints"
314 #define PSIF_AO_QYZ "AO-basis Q-YZ Ints"
315 #define PSIF_AO_QZZ "AO-basis Q-ZZ Ints"
316 #define PSIF_AO_TXX "AO-basis T-XX Ints" /* Traceless electric quadrupole moment integrals */
317 #define PSIF_AO_TXY "AO-basis T-XY Ints" /* Traceless electric quadrupole moment integrals */
318 #define PSIF_AO_TXZ "AO-basis T-XZ Ints" /* Traceless electric quadrupole moment integrals */
319 #define PSIF_AO_TYY "AO-basis T-YY Ints" /* Traceless electric quadrupole moment integrals */
320 #define PSIF_AO_TYZ "AO-basis T-YZ Ints" /* Traceless electric quadrupole moment integrals */
321 #define PSIF_AO_TZZ "AO-basis T-ZZ Ints" /* Traceless electric quadrupole moment integrals */
322 
323 /* These integrals are anti-Hermitian -- upper triangle has sign opposite of that of the lower triangle */
324 #define PSIF_AO_NablaX "AO-basis Nabla-X Ints" /* integrals of nabla operator */
325 #define PSIF_AO_NablaY "AO-basis Nabla-Y Ints"
326 #define PSIF_AO_NablaZ "AO-basis Nabla-Z Ints"
327 
328 /* These integrals are pure imaginary Hermitian. We write the full matrix of the imaginary part of these
329 integrals out (i.e. multiply by i=sqrt(-1) to get the integrals) */
330 #define PSIF_AO_LX "AO-basis LX Ints" /* integrals of angular momentum operator */
331 #define PSIF_AO_LY "AO-basis LY Ints"
332 #define PSIF_AO_LZ "AO-basis LZ Ints"
333 #define PSIF_AO_DSDB_X "AO-basis dS/dBx Ints" /* Overlap derivative integrals WRT B field */
334 #define PSIF_AO_DSDB_Y "AO-basis dS/dBy Ints"
335 #define PSIF_AO_DSDB_Z "AO-basis dS/dBz Ints"
336 #define PSIF_AO_DHDB_X "AO-basis dh/dBx Ints" /* One-electron derivative integrals WRT B field */
337 #define PSIF_AO_DHDB_Y "AO-basis dh/dBy Ints"
338 #define PSIF_AO_DHDB_Z "AO-basis dh/dBz Ints"
339 #define PSIF_AO_D2HDBDE_XX "AO-basis d2h/dBxdEx Ints" /* One-electron derivative integrals WRT E and B fields */
340 #define PSIF_AO_D2HDBDE_XY "AO-basis d2h/dBxdEy Ints"
341 #define PSIF_AO_D2HDBDE_XZ "AO-basis d2h/dBxdEz Ints"
342 #define PSIF_AO_D2HDBDE_YX "AO-basis d2h/dBydEx Ints"
343 #define PSIF_AO_D2HDBDE_YY "AO-basis d2h/dBydEy Ints"
344 #define PSIF_AO_D2HDBDE_YZ "AO-basis d2h/dBydEz Ints"
345 #define PSIF_AO_D2HDBDE_ZX "AO-basis d2h/dBzdEx Ints"
346 #define PSIF_AO_D2HDBDE_ZY "AO-basis d2h/dBzdEy Ints"
347 #define PSIF_AO_D2HDBDE_ZZ "AO-basis d2h/dBzdEz Ints"
348 #define PSIF_MO_DFDB_X "AO-basis dF/dBx Ints" /* Fock operator derivative integrals WRT B field */
349 #define PSIF_MO_DFDB_Y "AO-basis dF/dBy Ints"
350 #define PSIF_MO_DFDB_Z "AO-basis dF/dBz Ints"
351 
352 #define PSIF_MO_OEI "MO-basis One-electron Ints"
353 #define PSIF_MO_A_OEI "MO-basis Alpha One-electron Ints"
354 #define PSIF_MO_B_OEI "MO-basis Beta One-electron Ints"
355 #define PSIF_MO_FZC "MO-basis Frozen-Core Operator"
356 #define PSIF_MO_FOCK "MO-basis Fock Matrix"
357 #define PSIF_MO_A_FZC "MO-basis Alpha Frozen-Core Oper"
358 #define PSIF_MO_B_FZC "MO-basis Beta Frozen-Core Oper"
359 #define PSIF_MO_A_FOCK "MO-basis Alpha Fock Matrix"
360 #define PSIF_MO_B_FOCK "MO-basis Beta Fock Matrix"
361 
362 /* More macros */
363 #define PSIF_AO_OPDM_TRIANG "AO-basis OPDM triang"
364 #define PSIF_AO_LAG_TRIANG "AO-basis Lagrangian triang"
365 #define PSIF_AO_OPDM_SQUARE "AO-basis OPDM square"
366 #define PSIF_SO_OPDM "SO-basis OPDM"
367 #define PSIF_SO_OPDM_TRIANG "SO-basis triang"
368 
369 /* PSI return codes --- for new PSI driver */
370 #define PSI_RETURN_SUCCESS 0
371 #define PSI_RETURN_FAILURE 1
372 #define PSI_RETURN_ENDLOOP 2
373 #define PSI_RETURN_BALK 3
374 
375 //Added by ACS (01/06) for the UMP2R12 routines
376 #define PSIF_MO_A_MX "MO-basis Alpha Mu-X Ints"
377 #define PSIF_MO_A_MY "MO-basis Alpha Mu-Y Ints"
378 #define PSIF_MO_A_MZ "MO-basis Alpha Mu-Z Ints"
379 #define PSIF_MO_B_MX "MO-basis Beta Mu-X Ints"
380 #define PSIF_MO_B_MY "MO-basis Beta Mu-Y Ints"
381 #define PSIF_MO_B_MZ "MO-basis Beta Mu-Z Ints"
382 #define PSIF_MO_A_QXX "MO-basis Alpha Q-XX Ints"
383 #define PSIF_MO_A_QYY "MO-basis Alpha Q-YY Ints"
384 #define PSIF_MO_A_QZZ "MO-basis Alpha Q-ZZ Ints"
385 #define PSIF_MO_B_QXX "MO-basis Beta Q-XX Ints"
386 #define PSIF_MO_B_QYY "MO-basis Beta Q-YY Ints"
387 #define PSIF_MO_B_QZZ "MO-basis Beta Q-ZZ Ints"
388 #define PSIF_AO_QRR "AO-basis Q-XX + Q-YY + Q-ZZ Ints"
389 #define PSIF_MO_QRR "MO-basis Q-XX + Q-YY + Q-ZZ Ints"
390 #define PSIF_MO_A_QRR "MO-basis Alpha Q-XX + Q-YY + Q-ZZ Ints"
391 #define PSIF_MO_B_QRR "MO-basis Beta Q-XX + Q-YY + Q-ZZ Ints"
392 // end ACS additions
393 
394 #endif /* header guard */