1 | SUBROUTINE PYLOADSCF(NATP,ATYPES,SFDAT,DEBG) |
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2 | |
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3 | Cf2py intent(in) NATP |
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4 | Cf2py intent(in) ATYPES |
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5 | Cf2py intent(in) SFDAT |
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6 | cf2py depend(NATP) ATYPES,SFDAT |
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7 | cf2py intent(in) DEBG |
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8 | |
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9 | INCLUDE 'DIFFaXsubs/DIFFaX.par' |
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10 | INCLUDE 'DIFFaXsubs/DIFFaX.inc' |
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11 | |
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12 | INTEGER*4 NATP,I,J |
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13 | CHARACTER*4 ATYPES(NATP) |
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14 | REAL*4 SFDAT(9,NATP) |
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15 | LOGICAL DEBG |
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16 | |
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17 | C fill common x-ray scattering factors |
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18 | debug = DEBG |
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19 | DO J=1,NATP |
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20 | WRITE(atom_l(J),'(A4)') ATYPES(J) |
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21 | DO I=1,9 |
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22 | x_sf(I,J) = SFDAT(I,J) |
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23 | END DO |
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24 | if (debug) print '(1x,a4,9f10.6)',ATYPES(J),(x_sf(I,J),I=1,9) |
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25 | END DO |
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26 | intp_F = .TRUE. |
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27 | n_atoms = NATP |
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28 | RETURN |
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29 | END |
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30 | |
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31 | SUBROUTINE PYGETINST(LAMB,TTHMIN,TTHMAX,DELTTH) |
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32 | |
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33 | Cf2py intent(in) LAMB |
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34 | Cf2py intent(in) TTHMIN |
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35 | Cf2py intent(in) TTHMAX |
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36 | Cf2py intent(in) DELTTH |
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37 | |
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38 | INCLUDE 'DIFFaXsubs/DIFFaX.par' |
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39 | INCLUDE 'DIFFaXsubs/DIFFaX.inc' |
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40 | |
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41 | REAL*8 LAMB,TTHMIN,TTHMAX,DELTTH |
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42 | |
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43 | lambda = lamb |
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44 | th2_min = TTHMIN*DEG2RAD |
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45 | th2_max = TTHMAX*DEG2RAD |
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46 | d_theta = DELTTH*HALF*DEG2RAD |
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47 | |
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48 | RETURN |
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49 | END |
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50 | |
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51 | SUBROUTINE PYGETCLAY(CNTRLS,LAUESYM,WDTH,NST,STSEQ) |
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52 | |
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53 | Cf2py intent(in) CNTRLS |
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54 | Cf2py intent(in) LAUESYM |
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55 | Cf2py intent(in) WDTH |
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56 | Cf2py intent(in) NST |
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57 | Cf2py intent(in) STSEQ |
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58 | cf2py depend(NST) STSEQ |
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59 | |
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60 | INCLUDE 'DIFFaXsubs/DIFFaX.par' |
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61 | INCLUDE 'DIFFaXsubs/DIFFaX.inc' |
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62 | |
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63 | CHARACTER*12 LAUESYM |
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64 | INTEGER*4 CNTRLS(7),NST,STSEQ(NST),I |
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65 | REAL*8 WDTH(2) |
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66 | LOGICAL*4 ok,GETLAY |
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67 | EXTERNAL GETLAY |
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68 | |
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69 | PI = FOUR * atan(ONE) |
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70 | PI2 = TWO * PI |
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71 | DEG2RAD = PI / ONE_EIGHTY |
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72 | RAD2DEG = ONE_EIGHTY / PI |
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73 | rad_type = X_RAY |
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74 | lambda = 0.1 |
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75 | trim_origin = .TRUE. |
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76 | blurring = NONE |
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77 | loglin = 1 |
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78 | tolerance = 0.01 |
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79 | finite_width = .TRUE. |
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80 | Wa = WDTH(1)*10000. |
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81 | Wb = WDTH(2)*10000. |
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82 | IF (Wa.GE.10000.) finite_width = .FALSE. |
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83 | WRITE(pnt_grp,'(A12)') LAUESYM |
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84 | SymGrpNo = CNTRLS(1) |
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85 | check_sym = .TRUE. |
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86 | full_shrp = 1 |
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87 | full_brd = 1 |
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88 | C CNTRLS = [laueId,planeId,lmax,mult,StkType,StkParm,ranSeed] |
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89 | bitdepth = 16 |
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90 | ok = .TRUE. |
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91 | scaleint = FLOAT(CNTRLS(4)) |
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92 | C fill in stacking seq stuff |
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93 | IF (CNTRLS(5).NE.0) THEN |
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94 | xplcit = .TRUE. |
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95 | recrsv = .FALSE. |
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96 | IF (CNTRLS(6).EQ.1) THEN |
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97 | rndm = .TRUE. |
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98 | ELSE |
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99 | rndm = .FALSE. |
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100 | l_cnt = NST |
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101 | DO I=1,NST |
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102 | l_seq(I) = STSEQ(I) |
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103 | END DO |
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104 | END IF |
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105 | ELSE |
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106 | recrsv = .TRUE. |
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107 | xplcit = .FALSE. |
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108 | IF (CNTRLS(6).NE.0) THEN |
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109 | l_cnt = CNTRLS(6) |
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110 | inf_thick = .FALSE. |
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111 | ELSE |
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112 | inf_thick = .TRUE. |
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113 | END IF |
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114 | END IF |
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115 | IF (rndm) ok = GETLAY() |
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116 | RETURN |
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117 | END |
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118 | |
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119 | SUBROUTINE PYCELLAYER(CELL,NATM,ATMTP,ATMXOU,NU,LSYM,NL,LNUM) |
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120 | |
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121 | Cf2py intent(in) CELL |
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122 | Cf2py intent(in) NATM |
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123 | Cf2py intent(in) ATMTP |
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124 | Cf2py intent(in) ATMXOU |
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125 | cf2py depend(NATM) ATMTP,ATMXOU |
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126 | Cf2py intent(in) NU |
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127 | Cf2py intent(in) LSYM |
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128 | Cf2py depend(NU) LSYM |
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129 | Cf2py intent(in) NL |
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130 | Cf2py intent(in) LNUM |
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131 | Cf2py depend(NL) LNUM |
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132 | |
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133 | INCLUDE 'DIFFaXsubs/DIFFaX.par' |
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134 | INCLUDE 'DIFFaXsubs/DIFFaX.inc' |
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135 | |
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136 | INTEGER*4 NATM,NL,LNUM(NL),NU,LSYM(NU) |
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137 | CHARACTER*4 ATMTP(NATM) |
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138 | REAL*8 CELL(4),ATMXOU(8,NATM) |
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139 | INTEGER*4 I,J,K,IL,IA |
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140 | |
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141 | C fill Common - cell stuff & finish symmetry stuff |
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142 | cell_a = CELL(1) |
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143 | cell_b = CELL(2) |
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144 | cell_c = CELL(3) |
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145 | cell_gamma = CELL(4)*DEG2RAD |
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146 | C fill common layer stuff - atoms & symm |
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147 | DO I=1,NATM |
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148 | IL = NINT(ATMXOU(1,I)) |
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149 | IA = NINT(ATMXOU(2,I)) |
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150 | a_type(IA,IL) = NINT(ATMXOU(3,I)) |
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151 | a_number(IA,IL) = IA |
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152 | WRITE(a_name(IA,IL),'(A4)') ATMTP(I) |
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153 | DO K=1,3 |
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154 | a_pos(K,IA,IL) = ATMXOU(K+3,I) |
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155 | END DO |
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156 | high_atom(IL) = max(high_atom(IL),a_pos(3,IA,IL)) |
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157 | low_atom(IL) = min(low_atom(IL),a_pos(3,IA,IL)) |
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158 | IF (LSYM(IL).EQ.CENTRO) THEN |
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159 | high_atom(IL) = MAX(high_atom(IL),-a_pos(3,IA,IL)) |
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160 | low_atom(IL) = MIN(low_atom(IL),-a_pos(3,IA,IL)) |
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161 | END IF |
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162 | a_occup(IA,IL) = ATMXOU(7,I) |
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163 | a_B(IA,IL) = ATMXOU(8,I) |
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164 | l_n_atoms(IL) = IA |
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165 | l_symmetry(IL) = LSYM(IL) |
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166 | END DO |
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167 | n_actual = IL |
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168 | n_layers = NL |
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169 | DO I=1,NL |
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170 | l_actual(I) = LNUM(I) |
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171 | DO J=1,NL |
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172 | Bs_zero(J,I) = .TRUE. |
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173 | END DO |
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174 | END DO |
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175 | all_Bs_zero = .TRUE. |
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176 | RETURN |
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177 | END |
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178 | |
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179 | SUBROUTINE PYGETTRANS(NL,TRP,TRX) |
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180 | |
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181 | Cf2py intent(in) NL |
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182 | Cf2py intent(in) TRP |
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183 | Cf2py intent(in) TRX |
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184 | Cf2py depend(NL) TRP,TRX |
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185 | |
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186 | |
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187 | INCLUDE 'DIFFaXsubs/DIFFaX.par' |
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188 | INCLUDE 'DIFFaXsubs/DIFFaX.inc' |
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189 | |
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190 | INTEGER*4 I,J,K |
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191 | INTEGER*4 NL |
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192 | REAL*4 TRP(NL,NL),TRX(NL,NL,3) |
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193 | |
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194 | C fill common transitions stuff |
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195 | DO J=1,NL |
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196 | DO I=1,NL |
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197 | l_alpha(J,I) = TRP(I,J) |
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198 | DO K=1,3 |
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199 | l_r(K,J,I) = TRX(J,I,K) |
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200 | END DO |
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201 | END DO |
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202 | END DO |
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203 | RETURN |
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204 | END |
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205 | |
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206 | SUBROUTINE PYGETSPC(CNTRLS,NSADP,SADP) |
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207 | |
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208 | Cf2py intent(in) CNTRLS |
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209 | Cf2py intent(in) NSADP |
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210 | Cf2py intent(in/out) SADP |
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211 | Cf2py depend(NSADP) SADP |
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212 | |
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213 | INCLUDE 'DIFFaXsubs/DIFFaX.par' |
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214 | INCLUDE 'DIFFaXsubs/DIFFaX.inc' |
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215 | |
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216 | INTEGER*4 CNTRLS(7),NSADP,I,j,k |
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217 | REAL*8 SADP(NSADP),AGLQ16 |
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218 | LOGICAL GETSPC,ok |
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219 | |
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220 | EXTERNAL AGLQ16,GETSPC |
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221 | |
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222 | DoSymDump = .FALSE. |
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223 | |
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224 | ok = .TRUE. |
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225 | CALL SPHCST() |
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226 | CALL DETUN() |
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227 | CALL OPTIMZ('GSAS-II',ok) |
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228 | If (debug) then |
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229 | print *,cell_a,cell_b,cell_c,cell_gamma,pnt_grp,SymGrpNo |
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230 | DoSymDump = .TRUE. |
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231 | print *,n_actual,(l_n_atoms(i),i=1,n_actual) |
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232 | do j=1,n_actual |
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233 | do i=1,l_n_atoms(j) |
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234 | print *,a_name(i,j),(a_pos(k,i,j),k=1,3) |
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235 | end do |
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236 | end do |
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237 | do i=1,n_layers |
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238 | print *,' layer',i |
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239 | do j=1,n_layers |
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240 | print *,'layer',j,l_alpha(i,j),(l_r(k,i,j),k=1,3) |
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241 | end do |
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242 | end do |
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243 | print *, recrsv,inf_thick,xplcit,rndm,l_cnt,has_l_mirror |
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244 | |
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245 | C print *,lambda,max_angle,h_bnd,k_bnd,l_bnd,no_trials, |
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246 | C 1 rad_type,X_RAY,n_atoms |
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247 | C print *,(l_g(j),j=1,n_layers) |
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248 | C do j=1,n_layers |
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249 | C print *,(hx_ky(i,j),i=1,l_n_atoms(j)) |
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250 | C print *,(mat(i,j),i=1,n_layers) |
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251 | C print *,(mat1(i,j),i=1,n_layers) |
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252 | C print *,(l_phi(i,j),i=1,n_layers) |
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253 | C end do |
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254 | end if |
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255 | |
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256 | ok = GETSPC(AGLQ16,'GSAS-II') |
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257 | DO I=1,NSADP |
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258 | SADP(I) = spec(I) |
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259 | END DO |
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260 | RETURN |
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261 | END |
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262 | |
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263 | SUBROUTINE PYPROFILE(U,V,W,HW,BLUR,NBRD,BRDSPC) |
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264 | |
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265 | Cf2py intent(in) U |
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266 | Cf2py intent(in) V |
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267 | Cf2py intent(in) W |
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268 | Cf2py intent(in) HW |
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269 | Cf2py intent(in) NBRD |
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270 | Cf2py intent(in/out) BRDSPC |
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271 | Cf2py depend(NBRD) BRDSPC |
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272 | |
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273 | INCLUDE 'DIFFaXsubs/DIFFaX.par' |
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274 | INCLUDE 'DIFFaXsubs/DIFFaX.inc' |
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275 | |
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276 | INTEGER*4 BLUR,i,NBRD |
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277 | REAL*8 U,V,W,HW,BRDSPC(NBRD),tth_min |
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278 | |
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279 | tth_min = ZERO |
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280 | |
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281 | if (blur.eq.GAUSS) then |
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282 | FWHM = HW |
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283 | call GAUSSN(tth_min) |
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284 | else if (blur.eq.PV_GSS) then |
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285 | pv_u = U |
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286 | pv_v = V |
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287 | pv_w = W |
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288 | pv_gamma = ZERO |
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289 | call PV(tth_min) |
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290 | end if |
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291 | do i=1,NBRD |
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292 | BRDSPC(i) = brd_spc(i) |
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293 | end do |
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294 | |
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295 | RETURN |
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296 | END |
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297 | |
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298 | SUBROUTINE PYGETSADP(CNTRLS,NSADP,SADP,HKLIM,INCR,NBLK) |
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299 | |
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300 | Cf2py intent(in) CNTRLS |
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301 | Cf2py intent(in) NSADP |
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302 | Cf2py intent(in/out) SADP |
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303 | Cf2py depend(NSADP) SADP |
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304 | Cf2py intent(out) HKLIM |
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305 | Cf2py intent(out) INCR |
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306 | Cf2py intent(out) NBLK |
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307 | |
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308 | INCLUDE 'DIFFaXsubs/DIFFaX.par' |
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309 | INCLUDE 'DIFFaXsubs/DIFFaX.inc' |
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310 | |
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311 | INTEGER*4 CNTRLS(7),NSADP,i_plane,hk_lim,i,j,k |
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312 | INTEGER*4 HKLIM,NBLK |
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313 | REAL*8 SADP(NSADP),AGLQ16,l_upper,INCR |
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314 | LOGICAL ok |
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315 | |
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316 | EXTERNAL AGLQ16 |
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317 | |
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318 | i_plane = CNTRLS(2) |
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319 | l_upper = CNTRLS(3) |
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320 | DoSymDump = .FALSE. |
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321 | if (debug) then |
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322 | print *,cell_a,cell_b,cell_c,cell_gamma |
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323 | print *,pnt_grp,SymGrpNo |
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324 | DoSymDump = .TRUE. |
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325 | print *,n_actual,(l_n_atoms(i),i=1,n_actual) |
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326 | do j=1,n_actual |
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327 | do i=1,l_n_atoms(j) |
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328 | print *,a_name(i,j),(a_pos(k,i,j),k=1,3) |
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329 | end do |
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330 | end do |
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331 | do i=1,n_layers |
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332 | print *,' layer',i |
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333 | do j=1,n_layers |
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334 | print *,'layer',j,l_alpha(i,j),(l_r(k,i,j),k=1,3) |
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335 | end do |
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336 | end do |
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337 | print *, recrsv,inf_thick,xplcit,rndm,l_cnt,has_l_mirror |
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338 | end if |
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339 | ok = .TRUE. |
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340 | |
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341 | CALL SPHCST() |
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342 | CALL DETUN() |
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343 | CALL OPTIMZ('GSAS-II',ok) |
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344 | C print *,lambda,max_angle,h_bnd,k_bnd,l_bnd,no_trials, |
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345 | C 1 rad_type,X_RAY,n_atoms |
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346 | C print *,(l_g(j),j=1,n_layers) |
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347 | C do j=1,n_layers |
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348 | C print *,(hx_ky(i,j),i=1,l_n_atoms(j)) |
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349 | C print *,(mat(i,j),i=1,n_layers) |
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350 | C print *,(mat1(i,j),i=1,n_layers) |
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351 | C print *,(l_phi(i,j),i=1,n_layers) |
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352 | C end do |
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353 | CALL GETSAD(AGLQ16,i_plane,l_upper,hk_lim,'GSAS-II',ok) |
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354 | NBLK = sadblock |
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355 | HKLIM = hk_lim+1 |
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356 | INCR = dble(SADSIZE/2)/l_upper |
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357 | if (i_plane.eq.1) then |
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358 | INCR = INCR*sqrt(a0/c0) |
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359 | else if (i_plane.eq.2) then |
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360 | INCR = INCR*sqrt(b0/c0) |
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361 | else if (i_plane.eq.3) then |
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362 | INCR = INCR*sqrt((a0+b0+d0)/c0) |
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363 | else if (i_plane.eq.4) then |
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364 | INCR = INCR*sqrt((a0+b0-d0)/c0) |
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365 | end if |
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366 | do I=1,NSADP |
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367 | SADP(i) = spec(i) |
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368 | end do |
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369 | RETURN |
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370 | END |
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371 | |
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372 | |
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