PSIOH Intermediate Files

Auxiliary files in PSI4

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

31

PSIF_DSCF

32

PSIF_CHKPT

new libpsio checkpoint file number

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

42

PSIF_OLD_CHKPT

Until we have flexible PSIF_CHKPT this will store previous calculation info

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

65

PSIF_DFT_GRID

Storage for DFT/pseudospectral grid

66

PSIF_DF_TENSOR

67

PSIF_PS_TENSOR

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

78

PSIF_DBOC

dboc:

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

90

PSIF_MO_HESS

91

PSIF_CPHF

92

PSIF_SO_PKSUPER1

93

PSIF_SO_PKSUPER2

94

PSIF_HALFT0

95

PSIF_HALFT1

96

PSIF_DFSCF_A

B Matrix containing 3-index tensor in AOs for use with DF-SCF

97

PSIF_DFSCF_BJ

B Matrix containing 3-index tensor in AOs with J^-1/2 for use with DF-SCF

98

PSIF_DFSCF_K

Exchange tensor for DF-SCF

99

PSIF_DFSCF_BJI

The three-center integrals for 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

183

PSIF_ADC

ADC

184

PSIF_ADC_SEM

ADC

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

199

PSIF_SO_D1OEI

Derivative OEIs are stored in file 199

200

PSIF_SO_D1ERI

Derivative ERIs are stored in files 200, 201, 202, etc. File 200

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

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