#define TIME_TOTAL 1 #define TIME_FORCE 2 #define TIME_NONBON 3 #define TIME_LIST 4 #define TIME_EWALD 5 #define TIME_EWFRCADJ 6 #define TIME_EWVIRIAL 7 #define TIME_EWFSTRT 8 #define TIME_9 9 #define TIME_10 10 #define TIME_BLDLST 11 #define TIME_DIR 12 #define TIME_REC 13 #define TIME_ADJ 14 #define TIME_SELF 15 #define TIME_16 16 #define TIME_BSPL 17 #define TIME_FILLG 18 #define TIME_SCSUM 19 #define TIME_GRADS 20 #define TIME_FFT 21 #define TIME_BOND 22 #define TIME_QMMM 23 #define TIME_24 24 #define TIME_SHAKE 25 #define TIME_EWFACTORS 26 #define TIME_EWRECSUM 27 #define TIME_VERLET 28 #define TIME_DIPUP 29 #define TIME_RUNMD 30 #define TIME_31 31 #define TIME_RDPARM 32 #define TIME_RDCRD 33 #define TIME_DISTCRD 34 #define TIME_COLLFRC 35 #define TIME_FFTCOMM 36 #define TIME_37 37 #define TIME_DISTDIP 38 #define TIME_COLLFIELD 39 #define TIME_LESADJ 40 #define TIME_TRIPDIP 41 #define TIME_YAMMPNB 42 #define TIME_43 43 #define TIME_FASTWT 44 #define TIME_EGB 45 #define TIME_GBRAD1 46 #define TIME_GBRAD2 47 #define TIME_GBRADDIST 48 #define TIME_GBFRC 49 #define TIME_CALRATE 50 #define TIME_SHFDER 51 #define TIME_KMAT 52 #define TIME_NOE 53 #define TIME_NOECALC1 54 #define TIME_NOECALC2 55 #define TIME_CALDIS 56 #define TIME_REMARC 57 #define TIME_DINTEN 58 #define TIME_RINGCURR 59 #define TIME_ELECNOE 60 #define TIME_ANISO 61 #define TIME_DSPEV 62 #define TIME_GBSA 63 #define TIME_EKCMR 64 #define TIME_DRATES 65 #define TIME_66 66 #define TIME_DCMPSETUP 67 #define TIME_DCMPFSTWAT 68 #define TIME_FPCKSND 69 #define TIME_FSNDRCV 70 #define TIME_FWTRCV 71 #define TIME_DIRECTFILL 72 #define TIME_RECIPFILL 73 #define TIME_SHAKEUPDATE 74 #define TIME_NEEDFRCFILL 75 #define TIME_LISTCRD 76 #define TIME_SPATCRD 77 #define TIME_CPCKSND 78 #define TIME_CWTRCV 79 #define TIME_SHORT_ENE 80 #define TIME_PSSKIN 81 #define TIME_LCRDSETUP 82 #define TIME_LCRDSENDMV 83 #define TIME_LCRDUPDTCRD 84 #define TIME_LCRDPOST 85 #define TIME_PBFORCE 86 #define TIME_PBLIST 87 #define TIME_PBSETUP 88 #define TIME_PBFDFRC 89 #define TIME_PBEPS 90 #define TIME_PBSOLV 91 #define TIME_PBDIRECT 92 #define TIME_PBMP 93 #define TIME_NPFORCE 94 #define TIME_NPSAS 95 #define TIME_NPCAV 96 #define TIME_NPDIS 97 #define TIME_FILLRECIP 98 #define TIME_SHKUPDATE 99 #define TIME_FILLNEEDFRC 100 #define TIME_QMMMSETUP 102 #define TIME_QMMMENERGY 103 #define TIME_QMMMFQM 104 #define TIME_QMMMFQMMM 105 #define TIME_QMMMMULLIK 106 #define TIME_QMMMCOLLATEF 107 #define TIME_QMMMENERGYSCFDIAG 108 #define TIME_QMMMENERGYSCFPSEUDO 109 #define TIME_QMMMENERGYSCFFOCK 110 #define TIME_QMMMENERGYSCFDEN 111 #define TIME_QMMMENERGYSCFELEC 112 #define TIME_QMMMENERGYHCORE 113 #define TIME_QMMMENERGYHCOREQM 114 #define TIME_QMMMENERGYHCOREQMMM 115 #define TIME_QMMMLISTBUILD 116 #define TIME_QMMMCOORDSX 117 #define TIME_QMMMENERGYSCF 118 #define TIME_QMMMRIJEQNS 119 #define TIME_QMMMEWALDSETUP 120 #define TIME_QMMMEWALDENERGY 121 #define TIME_QMMMENERGYSCFFOCKEWALD 122 #define TIME_QMMMFQMEWALD 123 #define TIME_QMMMEWALDKTABLE 124 #define TIME_QMMMGBENERGY 125 #define TIME_QMMMENERGYSCFFOCKGB 126 #define TIME_EEXIPS 127 #define TIME_VDW 128 #define TIME_FFTCOMM2 129 #define TIME_FFTCOMM3 130 #define TIME_FFTCOMM4 131 #define TIME_FFTCOMMWAIT 132 #define TIME_FFTTRANS1 133 #define TIME_FFTTRANS2 134 #define TIME_FFTTRANS3 135 #define TIME_FFTTRANS4 136 #define TIME_FFTXTRA1 137 #define TIME_FFTXTRA2 138 #define TIME_FFTXTRA3 139 #define TIME_FFTXTRA4 140 #define TIME_FFTXTRA5 141 #define TIME_FFTXTRA6 142 #define TIME_QMMMDFTBGAMMAF 143 #define TIME_QMMMDFTBHZEROF 144 #define TIME_QMMMDFTBREPULF 145 #define TIME_QMMMDFTBDISPF 146 #define TIME_QMMMDFTBDISPE 147 #define TIME_QMMMENERGYSCFDENBCAST 148 #define TIME_QMMMENERGYSCFFOCKRED 149 #define TIME_QMMMENERGYSCFDENPRED 150 #define TIME_QMMMENERGYSCFFOCKPRED 151 #define TIME_QMMMVARIABLESOLVCALC 152 #ifdef RISMSANDER # include "../rism/def_time.h" #endif #define TIME_AIPS 170 #define TIME_AIPS_GRID 171 #define TIME_AIPS_FUNC 172 #define TIME_AIPS_FFT 173 #define TIME_AIPS_SUM 174 #define TIME_AIPS_FRC 175