PSIOH Intermediate Files¶
File |
File Label |
Contents |
|---|---|---|
1 |
PSIF_OPTKING |
|
11 |
PSIF_GRAD |
geometry optimization, geometry, and gradient; currently is an ASCII file like output.grad |
12 |
PSIF_INTCO |
internal coordinates file, currently is ASCII file like output.intco |
16 |
PSIF_3INDEX |
|
33 |
PSIF_SO_TEI |
|
34 |
PSIF_SO_PK |
|
35 |
PSIF_OEI |
|
36 |
PSIF_SO_ERF_TEI |
|
37 |
PSIF_SO_ERFC_TEI |
|
38 |
PSIF_SO_R12 |
|
39 |
PSIF_SO_R12T1 |
|
40 |
PSIF_DERINFO |
|
41 |
PSIF_SO_PRESORT |
|
43 |
PSIF_CIVECT |
CI vector from DETCI along with string and determinant info |
44 |
PSIF_AO_DGDBX |
B-field derivative AO integrals over GIAO Gaussians – only bra-ket permutational symmetry holds |
45 |
PSIF_AO_DGDBY |
|
46 |
PSIF_AO_DGDBZ |
|
50 |
PSIF_PSIMRCC_INTEGRALS |
|
51 |
PSIF_PSIMRCC_RESTART |
|
52 |
PSIF_MCSCF |
|
53 |
PSIF_TPDM_HALFTRANS |
|
60 |
PSIF_DETCAS |
|
61 |
PSIF_LIBTRANS_DPD |
libtrans: All transformed integrals in DPD format are sent here by default |
62 |
PSIF_LIBTRANS_A_HT |
libtrans: Alpha half-transformed integrals in DPD format |
63 |
PSIF_LIBTRANS_B_HT |
libtrans: Beta half-transformed integrals in DPD format |
64 |
PSIF_LIBDIIS |
Storage for libdiis |
71 |
PSIF_TPDM_PRESORT |
|
72 |
PSIF_MO_TEI |
|
73 |
PSIF_MO_OPDM |
|
74 |
PSIF_MO_TPDM |
|
75 |
PSIF_MO_LAG |
|
76 |
PSIF_AO_OPDM |
PSIF_AO_OPDM also contains AO Lagrangian |
77 |
PSIF_AO_TPDM |
|
79 |
PSIF_MO_R12 |
|
80 |
PSIF_MO_R12T2 |
|
81 |
PSIF_MO_AA_TEI |
|
82 |
PSIF_MO_BB_TEI |
|
83 |
PSIF_MO_AB_TEI |
|
84 |
PSIF_MO_AA_TPDM |
|
85 |
PSIF_MO_BB_TPDM |
|
86 |
PSIF_MO_AB_TPDM |
|
87 |
PSIF_AA_PRESORT |
AA UHF twopdm presort file |
88 |
PSIF_BB_PRESORT |
BB UHF twopdm presort file |
89 |
PSIF_AB_PRESORT |
AB UHF twopdm presort file |
92 |
PSIF_SO_PKSUPER1 |
|
93 |
PSIF_SO_PKSUPER2 |
|
94 |
PSIF_HALFT0 |
|
95 |
PSIF_HALFT1 |
|
97 |
PSIF_DFSCF_BJ |
B Matrix containing 3-index tensor in AOs with J^-1/2 for use with DF-SCF |
100 |
PSIF_CC_INFO |
|
101 |
PSIF_CC_OEI |
|
102 |
PSIF_CC_AINTS |
|
103 |
PSIF_CC_BINTS |
|
104 |
PSIF_CC_CINTS |
|
105 |
PSIF_CC_DINTS |
|
106 |
PSIF_CC_EINTS |
|
107 |
PSIF_CC_FINTS |
|
108 |
PSIF_CC_DENOM |
|
109 |
PSIF_CC_TAMPS |
|
110 |
PSIF_CC_GAMMA |
|
111 |
PSIF_CC_MISC |
|
112 |
PSIF_CC_HBAR |
|
113 |
PSIF_CC_OEI_NEW |
|
114 |
PSIF_CC_GAMMA_NEW |
|
115 |
PSIF_CC_AINTS_NEW |
|
116 |
PSIF_CC_BINTS_NEW |
|
117 |
PSIF_CC_CINTS_NEW |
|
118 |
PSIF_CC_DINTS_NEW |
|
119 |
PSIF_CC_EINTS_NEW |
|
120 |
PSIF_CC_FINTS_NEW |
|
121 |
PSIF_CC_LAMBDA |
|
122 |
PSIF_CC_RAMPS |
|
123 |
PSIF_CC_LAMPS |
|
124 |
PSIF_CC_LR |
|
125 |
PSIF_CC_DIIS_ERR |
|
126 |
PSIF_CC_DIIS_AMP |
|
127 |
PSIF_CC_TMP |
|
128 |
PSIF_CC_TMP0 |
|
129 |
PSIF_CC_TMP1 |
|
130 |
PSIF_CC_TMP2 |
|
131 |
PSIF_CC_TMP3 |
|
132 |
PSIF_CC_TMP4 |
|
133 |
PSIF_CC_TMP5 |
|
134 |
PSIF_CC_TMP6 |
|
135 |
PSIF_CC_TMP8 |
|
137 |
PSIF_CC_TMP9 |
|
138 |
PSIF_CC_TMP10 |
|
139 |
PSIF_CC_TMP11 |
|
140 |
PSIF_EOM_D |
|
141 |
PSIF_EOM_CME |
|
142 |
PSIF_EOM_Cme |
|
143 |
PSIF_EOM_CMNEF |
|
144 |
PSIF_EOM_Cmnef |
|
145 |
PSIF_EOM_CMnEf |
|
146 |
PSIF_EOM_SIA |
|
147 |
PSIF_EOM_Sia |
|
148 |
PSIF_EOM_SIJAB |
|
149 |
PSIF_EOM_Sijab |
|
150 |
PSIF_EOM_SIjAb |
|
151 |
PSIF_EOM_R |
holds residual |
152 |
PSIF_CC_GLG |
left-hand psi for g.s. parts of cc-density |
153 |
PSIF_CC_GL |
left-hand psi for e.s. parts of cc-density |
154 |
PSIF_CC_GR |
right-hand eigenvector for cc-density |
155 |
PSIF_EOM_TMP1 |
intermediates just for single contractions |
156 |
PSIF_EOM_TMP0 |
temporary copies of density |
157 |
PSIF_EOM_TMP_XI |
intermediates for xi computation |
158 |
PSIF_EOM_XI |
xi = dE/dt amplitudes |
159 |
PSIF_EOM_TMP |
intermediates used more than once |
160 |
PSIF_CC3_HET1 |
[H,e^T1] |
161 |
PSIF_CC3_HC1 |
[H,C1] |
162 |
PSIF_CC3_HC1ET1 |
[[H,e^T1],C1] |
163 |
PSIF_CC3_MISC |
various intermediates needed in CC3 codes |
164 |
PSIF_CC2_HET1 |
[H,e^T1] |
165 |
PSIF_WK_PK |
File to contain wK pre-sorted integrals for PK |
180 |
PSIF_SCF_MOS |
Save SCF orbitals for re-use later as guess, etc. |
181 |
PSIF_DFMP2_AIA |
Unfitted three-index MO ints for DFMP2 |
182 |
PSIF_DFMP2_QIA |
Fitted-three index MO ints for DFMP2 |
190 |
PSIF_SAPT_DIMER |
SAPT Two-Body Dimer |
191 |
PSIF_SAPT_MONOMERA |
SAPT Two-Body Mon A |
192 |
PSIF_SAPT_MONOMERB |
SAPT Two-Body Mon B |
193 |
PSIF_SAPT_AA_DF_INTS |
SAPT AA DF Ints |
194 |
PSIF_SAPT_AB_DF_INTS |
SAPT AB DF Ints |
195 |
PSIF_SAPT_BB_DF_INTS |
SAPT BB DF Ints |
196 |
PSIF_SAPT_AMPS |
SAPT Amplitudes |
197 |
PSIF_SAPT_TEMP |
SAPT Temporary worlds fastest code file |
198 |
PSIF_SAPT_LRINTS |
SAPT0 2-Body linear response LDA integrals |
220 |
PSIF_3B_SAPT_TRIMER |
SAPT Three-Body Trimer |
221 |
PSIF_3B_SAPT_DIMER_AB |
SAPT Three-Body Dimer AB |
222 |
PSIF_3B_SAPT_DIMER_AC |
SAPT Three-Body Dimer AC |
223 |
PSIF_3B_SAPT_DIMER_BC |
SAPT Three-Body Dimer BC |
224 |
PSIF_3B_SAPT_MONOMER_A |
SAPT Three-Body Mon A |
225 |
PSIF_3B_SAPT_MONOMER_B |
SAPT Three-Body Mon B |
226 |
PSIF_3B_SAPT_MONOMER_C |
SAPT Three-Body Mon C |
227 |
PSIF_3B_SAPT_AA_DF_INTS |
|
228 |
PSIF_3B_SAPT_BB_DF_INTS |
|
229 |
PSIF_3B_SAPT_CC_DF_INTS |
|
230 |
PSIF_3B_SAPT_AMPS |
|
250 |
PSIF_DCC_IJAK |
CEPA/CC (ij|ak) |
251 |
PSIF_DCC_IJAK2 |
CEPA/CC (ij|ak) |
252 |
PSIF_DCC_ABCI |
CEPA/CC (ia|bc) |
253 |
PSIF_DCC_ABCI2 |
CEPA/CC (ia|bc) |
254 |
PSIF_DCC_ABCI3 |
CEPA/CC (ia|bc) |
255 |
PSIF_DCC_ABCI4 |
CEPA/CC (ia|bc) |
256 |
PSIF_DCC_ABCI5 |
CEPA/CC (ia|bc) |
257 |
PSIF_DCC_ABCD1 |
CEPA/CC (ab|cd)+ |
258 |
PSIF_DCC_ABCD2 |
CEPA/CC (ab|cd)- |
259 |
PSIF_DCC_IJAB |
CEPA/CC (ij|ab) |
260 |
PSIF_DCC_IAJB |
CEPA/CC (ia|jb) |
261 |
PSIF_DCC_IJKL |
CEPA/CC (ij|kl) |
262 |
PSIF_DCC_OVEC |
CEPA/CC old vectors for diis |
263 |
PSIF_DCC_EVEC |
CEPA/CC error vectors for diis |
264 |
PSIF_DCC_R2 |
CEPA/CC residual |
265 |
PSIF_DCC_TEMP |
CEPA/CC temporary storage |
266 |
PSIF_DCC_T2 |
CEPA/CC t2 amplitudes |
267 |
PSIF_DCC_QSO |
DFCC 3-index integrals |
270 |
PSIF_DCC_SORT_START |
CEPA/CC integral sort starting file number |
271 |
PSIF_SAPT_CCD |
SAPT2+ CCD Utility File |
272 |
PSIF_HESS |
Hessian Utility File |
273 |
PSIF_OCC_DPD |
OCC DPD |
274 |
PSIF_OCC_DENSITY |
OCC Density |
275 |
PSIF_OCC_IABC |
OCC out-of-core <IA|BC> |
276 |
PSIF_DFOCC_INTS |
DFOCC Integrals |
277 |
PSIF_DFOCC_AMPS |
DFOCC Amplitudes |
278 |
PSIF_DFOCC_DENS |
DFOCC PDMs |
279 |
PSIF_DFOCC_IABC |
DFOCC (IA|BC) |
280 |
PSIF_DFOCC_ABIC |
DFOCC <AB|IC> |
281 |
PSIF_DFOCC_MIABC |
DFOCC M_iabc |
282 |
PSIF_DFOCC_TEMP |
DFOCC temporary storage |
283 |
PSIF_DFOCC_IABC_AAAA |
DFOCC <IA||BC> |
284 |
PSIF_DFOCC_IJAB_AAAA |
DFOCC <IJ||AB> |
285 |
PSIF_DFOCC_IABC_BBBB |
DFOCC <ia||bc> |
286 |
PSIF_DFOCC_IJAB_BBBB |
DFOCC <ij||ab> |
287 |
PSIF_DFOCC_IABC_BABA |
DFOCC <iA|bC> |
288 |
PSIF_DFOCC_IABC_ABAB |
DFOCC <Ia|Bc> |
289 |
PSIF_DFOCC_IJAB_ABAB |
DFOCC <Ij|Ab> |
290 |
PSIF_DFOCC_MIABC_AAAA |
DFOCC M_IABC |
291 |
PSIF_DFOCC_MIABC_BBBB |
DFOCC M_iabc |
292 |
PSIF_DFOCC_MIABC_AABB |
DFOCC M_IAbc |
293 |
PSIF_DFOCC_MIABC_BBAA |
DFOCC M_iaBC |
300 |
PSIF_SAD |
A SAD file (File for SAD related quantities |
350 |
PSIF_CI_HD_FILE |
DETCI H diagonal |
351 |
PSIF_CI_C_FILE |
DETCI CI coeffs |
352 |
PSIF_CI_S_FILE |
DETCI sigma coeffs |
353 |
PSIF_CI_D_FILE |
DETCI D correction vectors |
400 |
PSIF_DCT_DPD |
DCT DPD handle |
401 |
PSIF_DCT_DENSITY |
DCT density |
