1 | module m_pseudo |
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2 | ! |
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3 | ! PSEUDO version 0.5 processing |
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4 | ! A full example of the building up of a data structure using |
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5 | ! the SAX paradigm. |
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6 | ! |
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7 | use flib_sax |
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8 | use m_pseudo_types ! Data types |
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9 | |
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10 | private |
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11 | |
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12 | ! |
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13 | ! It defines the routines that are called from xml_parser in response |
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14 | ! to particular events. |
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15 | ! |
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16 | public :: begin_element, end_element, pcdata_chunk |
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17 | private :: die |
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18 | |
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19 | logical, private :: in_vps = .false. , in_radfunc = .false. |
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20 | logical, private :: in_semilocal = .false. , in_header = .false. |
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21 | logical, private :: in_coreCharge = .false. , in_data = .false. |
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22 | logical, private :: in_valenceCharge = .false. |
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23 | |
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24 | integer, private, save :: ndata |
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25 | |
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26 | type(pseudo_t), private, target, save :: pseudo |
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27 | type(grid_t), private, save :: grid |
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28 | type(grid_t), private, save :: global_grid |
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29 | ! |
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30 | ! Pointers to make it easier to manage the data |
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31 | ! |
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32 | type(header_t), private, pointer :: hp |
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33 | type(vps_t), private, pointer :: pp |
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34 | type(radfunc_t), private, pointer :: rp |
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35 | |
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36 | CONTAINS !=========================================================== |
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37 | |
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38 | !---------------------------------------------------------------------- |
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39 | subroutine begin_element(name,attributes) |
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40 | character(len=*), intent(in) :: name |
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41 | type(dictionary_t), intent(in) :: attributes |
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42 | |
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43 | character(len=100) :: value |
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44 | integer :: status |
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45 | |
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46 | |
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47 | select case(name) |
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48 | |
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49 | case ("pseudo") |
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50 | call get_value(attributes,"version",value,status) |
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51 | if (value == "0.5") then |
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52 | print *, "Processing a PSEUDO version 0.5 XML file" |
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53 | pseudo%npots = 0 |
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54 | global_grid%npts = 0 |
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55 | else |
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56 | print *, "Can only work with PSEUDO version 0.5 XML files" |
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57 | STOP |
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58 | endif |
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59 | |
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60 | case ("header") |
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61 | in_header = .true. |
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62 | hp => pseudo%header |
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63 | |
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64 | call get_value(attributes,"symbol",hp%symbol,status) |
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65 | if (status /= 0 ) call die("Cannot determine atomic symbol") |
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66 | |
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67 | call get_value(attributes,"zval",value,status) |
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68 | if (status /= 0 ) call die("Cannot determine zval") |
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69 | read(unit=value,fmt=*) hp%zval |
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70 | ! |
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71 | call get_value(attributes,"creator",hp%creator,status) |
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72 | if (status /= 0 ) hp%creator="unknown" |
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73 | |
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74 | call get_value(attributes,"flavor",hp%flavor,status) |
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75 | if (status /= 0 ) hp%flavor="unknown" |
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76 | |
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77 | call get_value(attributes,"relativistic",value,status) |
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78 | if (status /= 0 ) value = "no" |
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79 | hp%relativistic = (value == "yes") |
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80 | |
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81 | call get_value(attributes,"polarized",value,status) |
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82 | if (status /= 0 ) value = "no" |
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83 | hp%polarized = (value == "yes") |
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84 | |
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85 | call get_value(attributes,"core-corrections", & |
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86 | hp%core_corrections,status) |
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87 | if (status /= 0 ) hp%core_corrections = "nc" |
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88 | |
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89 | case ("vps") |
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90 | in_vps = .true. |
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91 | |
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92 | pseudo%npots = pseudo%npots + 1 |
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93 | pp => pseudo%pot(pseudo%npots) |
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94 | rp => pp%V ! Pointer to radial function |
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95 | |
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96 | call get_value(attributes,"l",value,status) |
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97 | if (status /= 0 ) call die("Cannot determine l for Vps") |
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98 | read(unit=value,fmt=*) pp%l |
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99 | |
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100 | call get_value(attributes,"principal-n",value,status) |
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101 | if (status /= 0 ) call die("Cannot determine n for Vps") |
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102 | read(unit=value,fmt=*) pp%n |
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103 | |
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104 | call get_value(attributes,"cutoff",value,status) |
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105 | if (status /= 0 ) call die("Cannot determine cutoff for Vps") |
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106 | read(unit=value,fmt=*) pp%cutoff |
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107 | |
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108 | call get_value(attributes,"occupation",value,status) |
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109 | if (status /= 0 ) call die("Cannot determine occupation for Vps") |
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110 | read(unit=value,fmt=*) pp%occupation |
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111 | |
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112 | call get_value(attributes,"spin",value,status) |
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113 | if (status /= 0 ) call die("Cannot determine spin for Vps") |
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114 | read(unit=value,fmt=*) pp%spin |
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115 | |
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116 | case ("grid") |
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117 | |
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118 | call get_value(attributes,"type",grid%type,status) |
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119 | if (status /= 0 ) call die("Cannot determine grid type") |
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120 | |
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121 | call get_value(attributes,"npts",value,status) |
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122 | if (status /= 0 ) call die("Cannot determine grid npts") |
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123 | read(unit=value,fmt=*) grid%npts |
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124 | |
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125 | call get_value(attributes,"scale",value,status) |
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126 | if (status /= 0 ) call die("Cannot determine grid scale") |
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127 | read(unit=value,fmt=*) grid%scale |
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128 | |
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129 | call get_value(attributes,"step",value,status) |
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130 | if (status /= 0 ) call die("Cannot determine grid step") |
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131 | read(unit=value,fmt=*) grid%step |
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132 | |
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133 | ! |
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134 | ! In this way we allow for a private grid for each radfunc, |
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135 | ! or for a global grid specification |
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136 | ! |
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137 | if (in_radfunc) then |
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138 | rp%grid = grid |
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139 | else |
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140 | global_grid = grid |
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141 | endif |
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142 | |
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143 | case ("data") |
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144 | in_data = .true. |
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145 | if (rp%grid%npts == 0) STOP "Grid not specified correctly" |
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146 | allocate(rp%data(rp%grid%npts)) |
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147 | ndata = 0 ! To start the build up |
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148 | |
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149 | case ("radfunc") |
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150 | in_radfunc = .true. |
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151 | rp%grid = global_grid ! Might be empty |
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152 | ! There should then be a local grid element |
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153 | ! read later |
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154 | |
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155 | case ("pseudocore-charge") |
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156 | in_coreCharge = .true. |
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157 | rp => pseudo%core_charge |
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158 | |
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159 | case ("valence-charge") |
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160 | in_valenceCharge = .true. |
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161 | rp => pseudo%valence_charge |
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162 | |
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163 | case ("semilocal") |
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164 | in_semilocal = .true. |
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165 | |
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166 | call get_value(attributes,"npots-down",value,status) |
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167 | if (status /= 0 ) call die("Cannot determine npots-down") |
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168 | read(unit=value,fmt=*) pseudo%npots_down |
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169 | |
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170 | call get_value(attributes,"npots-up",value,status) |
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171 | if (status /= 0 ) call die("Cannot determine npots-up") |
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172 | read(unit=value,fmt=*) pseudo%npots_up |
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173 | |
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174 | end select |
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175 | |
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176 | end subroutine begin_element |
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177 | !---------------------------------------------------------------------- |
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178 | |
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179 | subroutine end_element(name) |
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180 | character(len=*), intent(in) :: name |
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181 | |
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182 | select case(name) |
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183 | |
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184 | case ("vps") |
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185 | in_vps = .false. |
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186 | |
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187 | case ("radfunc") |
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188 | in_radfunc = .false. |
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189 | |
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190 | case ("data") |
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191 | ! |
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192 | ! We are done filling up the radfunc data |
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193 | ! Check that we got the advertised number of items |
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194 | ! |
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195 | in_data = .false. |
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196 | if (ndata /= size(rp%data)) STOP "npts mismatch" |
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197 | |
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198 | case ("pseudocore-charge") |
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199 | in_coreCharge = .false. |
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200 | |
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201 | case ("valence-charge") |
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202 | in_valenceCharge = .false. |
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203 | |
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204 | case ("semilocal") |
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205 | in_semilocal = .false. |
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206 | |
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207 | case ("pseudo") |
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208 | call dump_pseudo(pseudo) |
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209 | |
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210 | end select |
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211 | |
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212 | end subroutine end_element |
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213 | !---------------------------------------------------------------------- |
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214 | |
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215 | subroutine pcdata_chunk(chunk) |
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216 | character(len=*), intent(in) :: chunk |
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217 | |
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218 | |
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219 | if (len_trim(chunk) == 0) RETURN ! skip empty chunk |
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220 | |
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221 | if (in_data) then |
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222 | ! |
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223 | ! Note that we know where we need to put it through the pointer rp... |
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224 | ! |
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225 | call build_data_array(chunk,rp%data,ndata) |
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226 | |
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227 | else if (in_header) then |
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228 | ! |
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229 | ! There should not be any pcdata in header in this version... |
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230 | |
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231 | print *, "Header data:" |
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232 | print *, trim(chunk) |
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233 | |
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234 | endif |
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235 | |
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236 | end subroutine pcdata_chunk |
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237 | !---------------------------------------------------------------------- |
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238 | |
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239 | subroutine die(str) |
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240 | character(len=*), intent(in), optional :: str |
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241 | if (present(str)) then |
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242 | write(unit=0,fmt="(a)") trim(str) |
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243 | endif |
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244 | write(unit=0,fmt="(a)") "Stopping Program" |
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245 | stop |
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246 | end subroutine die |
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247 | |
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248 | |
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249 | end module m_pseudo |
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250 | |
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251 | |
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252 | |
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253 | |
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254 | |
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255 | |
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256 | |
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257 | |
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258 | |
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259 | |
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260 | |
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261 | |
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