1 integer KINDR 2 parameter(KINDR=KIND(0d0)) 3c Double Integers and Fractions 4 double precision ZERO 5 parameter(ZERO=0.0d0) 6 double precision ONE 7 parameter(ONE=1.0d0) 8 double precision TWO 9 parameter(TWO=2.0d0) 10 double precision THREE 11 parameter(THREE=3.0d0) 12 double precision FOUR 13 parameter(FOUR=4.0d0) 14 double precision FIVE 15 parameter(FIVE=5.0d0) 16 double precision SIX 17 parameter(SIX=6.0d0) 18 double precision SEVEN 19 parameter(SEVEN=7.0d0) 20 double precision EIGHT 21 parameter(EIGHT=8.0d0) 22 double precision NINE 23 parameter(NINE=9.0d0) 24 double precision TEN 25 parameter(TEN=10.0d0) 26 double precision ELEVEN 27 parameter(ELEVEN=11.0d0) 28 double precision TWELVE 29 parameter(TWELVE=12.0d0) 30 double precision THIRTEEN 31 parameter(THIRTEEN=13.0d0) 32 double precision FOURTEEN 33 parameter(FOURTEEN=14.0d0) 34 double precision FIFTEEN 35 parameter(FIFTEEN=15.0d0) 36 double precision SIXTEEN 37 parameter(SIXTEEN=16.0d0) 38 double precision SEVENTEEN 39 parameter(SEVENTEEN=17.0d0) 40 double precision EIGHTEEN 41 parameter(EIGHTEEN=18.0d0) 42 double precision NINETEEN 43 parameter(NINETEEN=19.0d0) 44 double precision TWENTY 45 parameter(TWENTY=20.0d0) 46 double precision TWENTYTWO 47 parameter(TWENTYTWO=22.0d0) 48 double precision TWENTYFOUR 49 parameter(TWENTYFOUR=24.0d0) 50 double precision THIRTYTWO 51 parameter(THIRTYTWO=32.0d0) 52 double precision THIRTYSIX 53 parameter(THIRTYSIX=36.0d0) 54 double precision FORTYEIGHT 55 parameter(FORTYEIGHT=48.0d0) 56 double precision SEVENTYTWO 57 parameter(SEVENTYTWO=72.0d0) 58 double precision HUNDRED 59 parameter(HUNDRED=1.0e2) 60 double precision FOURTH 61 parameter(FOURTH=0.25d0) 62 double precision HALF 63 parameter(HALF=0.5d0) 64 double precision THREEFOURTH 65 parameter(THREEFOURTH=0.75d0) 66 double precision THIRD 67 parameter(THIRD=1.0d0 / 3.0d0) 68 double precision TWOTHIRD 69 parameter(TWOTHIRD=2.0d0 / 3.0d0) 70 double precision SIXTH 71 parameter(SIXTH=1.0d0 / 6.0d0) 72 double precision THREESECOND 73 parameter(THREESECOND=3.0d0 / 2.0d0) 74 double precision FOURTHIRD 75 parameter(FOURTHIRD=4.0d0 / 3.0d0) 76c Constants and Conversions 77 double precision PI 78 parameter(PI=3.14159265358979323846) 79 double precision SQRTPI 80 parameter(SQRTPI=1.7724538509055159) 81 double precision TWOINVPI 82 parameter(TWOINVPI=TWO / PI) 83 double precision SQRTTWOINVPI 84 parameter(SQRTTWOINVPI=0.79788456080286541) 85 double precision TWOINVSQRTPI 86 parameter(TWOINVSQRTPI=TWO / SQRTPI) 87 double precision HART2NM 88 parameter(HART2NM=45.56335) 89 double precision HART2WAVENUM 90 parameter(HART2WAVENUM=219474.629) 91 double precision HART2EV 92 parameter(HART2EV=27.2113961) 93 double precision HART2HZ 94 parameter(HART2HZ=6.579683920729E15) 95 double precision EV2HART 96 parameter(EV2HART=0.0367493088) 97 double precision WAVENUM2HART 98 parameter(WAVENUM2HART=4.5563353E-6) 99 double precision NM2HART 100 parameter(NM2HART=45.56335) 101 double precision NM2EV 102 parameter(NM2EV=1239.0) 103 double precision HBAR 104 parameter(HBAR=6.5821189916e-16) !units = eV s 105 double precision BOHR2ANGSTROM 106 parameter(BOHR2ANGSTROM=0.52917720859) 107 double precision ANGSTROM2BOHR 108 parameter(ANGSTROM2BOHR=1.0E0 / BOHR2ANGSTROM) 109 double precision ANGSTROM2NM 110 parameter(ANGSTROM2NM=1.0E-1) 111 double precision NM2ANGSTROM 112 parameter(NM2ANGSTROM=1.0E0 / ANGSTROM2NM) 113 double precision NM2M 114 parameter(NM2M=1.0E-9) 115 double precision BOHR2NM 116 parameter(BOHR2NM=BOHR2ANGSTROM * ANGSTROM2NM) 117 double precision NM2BOHR 118 parameter(NM2BOHR=1.0E0 / BOHR2NM) 119 double precision AU2DEBYE 120 parameter(AU2DEBYE=2.5417463) 121c Complex Integers 122 complex*16 I_C 123 Parameter(I_C=(ZERO, ONE)) 124 complex*16 ZERO_C 125 Parameter(ZERO_C=(ZERO,ZERO)) 126 complex*16 ONE_C 127 Parameter(ONE_C=(ONE, ZERO)) 128 complex*16 TWO_C 129 Parameter(TWO_C=(TWO, ZERO)) 130 complex*16 THREE_C 131 Parameter(THREE_C=(THREE, ZERO)) 132 complex*16 FOUR_C 133 Parameter(FOUR_C=(FOUR, ZERO)) 134 complex*16 FIVE_C 135 Parameter(FIVE_C=(FIVE, ZERO)) 136 complex*16 SIX_C 137 Parameter(SIX_C=(SIX, ZERO)) 138 complex*16 HALF_C 139 Parameter(HALF_C=(HALF, ZERO)) 140 complex*16 HUNDRED_C 141 Parameter(HUNDRED_C=(HUNDRED, ZERO)) 142c DIM/QM Constants 143c screening 144 integer NOSCRN 145 Parameter(NOSCRN=0) 146 integer ERFSCRN 147 Parameter(ERFSCRN=1) 148 integer EXPSCRN 149 Parameter(EXPSCRN=2) 150c math 151 integer REALMATH 152 Parameter(REALMATH = 1) 153 integer COMPLEXMATH 154 Parameter(COMPLEXMATH = 2) 155 156