[1960] | 1 | program pseudo_read |
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| 2 | ! |
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| 3 | ! Example of XPATH-lite processing for pseudo xml file |
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| 4 | ! Shows the use of constrained searches, context delegation, etc. |
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| 5 | ! |
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| 6 | use flib_xpath |
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| 7 | use m_pseudo_types |
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| 8 | |
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| 9 | type(dictionary_t) :: attributes |
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| 10 | type(xml_t) :: fxml |
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| 11 | |
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| 12 | type(pseudo_t), target, save :: pseudo |
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| 13 | type(grid_t), save :: global_grid |
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| 14 | ! |
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| 15 | ! Pointers to make it easier to manage the data |
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| 16 | ! |
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| 17 | type(header_t), pointer :: hp |
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| 18 | type(vps_t), pointer :: pp |
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| 19 | |
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| 20 | integer :: status, ndata |
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| 21 | character(len=200) :: value |
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| 22 | |
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| 23 | !----------------------------------------------------------------- |
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| 24 | call open_xmlfile("pseudo.xml",fxml,status) |
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| 25 | if (status /=0) call die("Cannot open file.") |
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| 26 | |
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| 27 | !call enable_debug(sax=.false.) |
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| 28 | |
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| 29 | ! |
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| 30 | !------------------------------------------------------------ |
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| 31 | ! Root element with version information |
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| 32 | ! |
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| 33 | call get_node(fxml,path="/pseudo",attributes=attributes,status=status) |
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| 34 | if (status /= 0) call die("Cannot find pseudo element") |
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| 35 | |
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| 36 | call get_value(attributes,"version",value,status) |
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| 37 | if (value == "0.5") then |
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| 38 | print *, "Processing a PSEUDO version 0.5 XML file" |
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| 39 | else |
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| 40 | call die("Can only work with PSEUDO version 0.5 XML files") |
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| 41 | endif |
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| 42 | |
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| 43 | !------------------------------------------------------------ |
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| 44 | ! Header |
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| 45 | ! |
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| 46 | call get_node(fxml,path="/pseudo/header", & |
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| 47 | attributes=attributes,status=status) |
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| 48 | if (status /= 0) call die("Cannot find /pseudo/header") |
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| 49 | |
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| 50 | hp => pseudo%header |
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| 51 | |
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| 52 | call get_value(attributes,"symbol",hp%symbol,status) |
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| 53 | if (status /= 0 ) call die("Cannot determine atomic symbol") |
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| 54 | |
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| 55 | call get_value(attributes,"zval",value,status) |
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| 56 | if (status /= 0 ) call die("Cannot determine zval") |
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| 57 | read(unit=value,fmt=*) hp%zval |
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| 58 | ! |
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| 59 | call get_value(attributes,"creator",hp%creator,status) |
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| 60 | if (status /= 0 ) hp%creator="unknown" |
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| 61 | |
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| 62 | call get_value(attributes,"flavor",hp%flavor,status) |
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| 63 | if (status /= 0 ) hp%flavor="unknown" |
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| 64 | |
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| 65 | call get_value(attributes,"relativistic",value,status) |
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| 66 | if (status /= 0 ) value = "no" |
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| 67 | hp%relativistic = (value == "yes") |
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| 68 | |
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| 69 | call get_value(attributes,"polarized",value,status) |
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| 70 | if (status /= 0 ) value = "no" |
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| 71 | hp%polarized = (value == "yes") |
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| 72 | |
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| 73 | call get_value(attributes,"core-corrections", & |
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| 74 | hp%core_corrections,status) |
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| 75 | if (status /= 0 ) hp%core_corrections = "nc" |
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| 76 | |
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| 77 | |
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| 78 | !------------------------------------------------------------ |
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| 79 | ! Global grid information |
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| 80 | ! |
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| 81 | call rewind_xmlfile(fxml) |
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| 82 | call get_node(fxml,path="/pseudo/grid", & |
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| 83 | attributes=attributes,status=status) |
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| 84 | |
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| 85 | if (status == 0) then |
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| 86 | print *, "This file has a global grid... " |
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| 87 | call get_grid_data(attributes,global_grid) |
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| 88 | else |
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| 89 | global_grid%npts = 0 ! To flag absence of global grid info |
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| 90 | endif |
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| 91 | ! |
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| 92 | !------------------------------------------------------------ |
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| 93 | ! Valence charge |
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| 94 | ! |
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| 95 | call rewind_xmlfile(fxml) |
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| 96 | ! |
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| 97 | call mark_node(fxml,path="/pseudo/valence-charge", & |
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| 98 | attributes=attributes,status=status) |
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| 99 | if (status == 0) then |
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| 100 | ! |
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| 101 | ! Get the data (and possible private grid) |
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| 102 | ! |
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| 103 | call get_radfunc_data(fxml,global_grid,pseudo%valence_charge) |
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| 104 | endif |
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| 105 | ! |
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| 106 | !------------------------------------------------------------ |
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| 107 | ! Core charge |
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| 108 | ! |
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| 109 | call rewind_xmlfile(fxml) |
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| 110 | ! |
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| 111 | call mark_node(fxml,path="/pseudo/pseudocore-charge", & |
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| 112 | attributes=attributes,status=status) |
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| 113 | if (status == 0) then |
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| 114 | ! |
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| 115 | ! Get the data (and possible private grid) |
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| 116 | ! |
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| 117 | call get_radfunc_data(fxml,global_grid,pseudo%core_charge) |
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| 118 | endif |
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| 119 | ! |
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| 120 | !------------------------------------------------------------ |
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| 121 | ! Semilocal pseudopotentials |
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| 122 | ! |
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| 123 | call rewind_xmlfile(fxml) |
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| 124 | ! |
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| 125 | call get_node(fxml,path="//semilocal", & |
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| 126 | attributes=attributes,status=status) |
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| 127 | if (status /= 0) call die("Cannot find semilocal element") |
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| 128 | |
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| 129 | call get_value(attributes,"npots-down",value,status) |
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| 130 | if (status /= 0 ) call die("Cannot determine npots-down") |
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| 131 | read(unit=value,fmt=*) pseudo%npots_down |
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| 132 | |
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| 133 | call get_value(attributes,"npots-up",value,status) |
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| 134 | if (status /= 0 ) call die("Cannot determine npots-up") |
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| 135 | read(unit=value,fmt=*) pseudo%npots_up |
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| 136 | |
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| 137 | ! |
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| 138 | ! Loop over pseudopotentials |
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| 139 | ! |
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| 140 | pseudo%npots = 0 |
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| 141 | do |
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| 142 | ! |
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| 143 | ! This will search for all the 'vps' elements, marking the context |
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| 144 | ! in turn |
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| 145 | ! |
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| 146 | call mark_node(fxml,path="//vps",attributes=attributes,status=status) |
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| 147 | if (status /= 0) exit ! exit loop |
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| 148 | |
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| 149 | pseudo%npots = pseudo%npots + 1 |
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| 150 | pp => pseudo%pot(pseudo%npots) |
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| 151 | |
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| 152 | call get_value(attributes,"l",value,status) |
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| 153 | if (status /= 0 ) call die("Cannot determine l for Vps") |
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| 154 | read(unit=value,fmt=*) pp%l |
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| 155 | |
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| 156 | call get_value(attributes,"principal-n",value,status) |
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| 157 | if (status /= 0 ) call die("Cannot determine n for Vps") |
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| 158 | read(unit=value,fmt=*) pp%n |
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| 159 | |
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| 160 | call get_value(attributes,"cutoff",value,status) |
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| 161 | if (status /= 0 ) call die("Cannot determine cutoff for Vps") |
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| 162 | read(unit=value,fmt=*) pp%cutoff |
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| 163 | |
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| 164 | call get_value(attributes,"occupation",value,status) |
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| 165 | if (status /= 0 ) call die("Cannot determine occupation for Vps") |
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| 166 | read(unit=value,fmt=*) pp%occupation |
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| 167 | |
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| 168 | call get_value(attributes,"spin",value,status) |
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| 169 | if (status /= 0 ) call die("Cannot determine spin for Vps") |
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| 170 | read(unit=value,fmt=*) pp%spin |
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| 171 | |
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| 172 | ! |
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| 173 | ! Get the data (and possible private grid) |
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| 174 | ! |
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| 175 | call get_radfunc_data(fxml,global_grid,pp%V) |
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| 176 | ! |
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| 177 | ! After context delegation it is essential to sync the handle |
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| 178 | ! (or to rewind it) |
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| 179 | ! |
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| 180 | call sync_xmlfile(fxml,status) |
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| 181 | enddo |
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| 182 | |
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| 183 | ! |
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| 184 | ! Show some of the information |
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| 185 | ! |
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| 186 | call dump_pseudo(pseudo) |
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| 187 | |
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| 188 | !======================================================================= |
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| 189 | CONTAINS |
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| 190 | |
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| 191 | !----------------------------------------------------------------------- |
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| 192 | subroutine get_radfunc_data(context,global_grid,rp) |
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| 193 | ! |
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| 194 | ! Example of routine which packages parsing functionality for a |
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| 195 | ! common element. The <radfunc> element can appear under <vps>, |
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| 196 | ! <valence-charge>, and <pseudocore-charge> elements. |
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| 197 | ! In all cases the parsing steps are exactly the same. |
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| 198 | ! This routine accepts the appropriate context handle and returns |
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| 199 | ! the data structure. |
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| 200 | ! |
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| 201 | type(xml_t), intent(in) :: context |
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| 202 | type(grid_t), intent(in) :: global_grid |
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| 203 | type(radfunc_t), intent(out) :: rp |
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| 204 | |
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| 205 | type(xml_t) :: ff |
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| 206 | character(len=2000) :: pcdata |
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| 207 | |
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| 208 | ff = context ! It inherits the "ancestor element" markings, etc |
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| 209 | |
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| 210 | call get_node(ff,path="./radfunc/grid", & |
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| 211 | attributes=attributes,status=status) |
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| 212 | if (status == 0) then |
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| 213 | print *, " >> local grid found" |
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| 214 | call get_grid_data(attributes,rp%grid) |
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| 215 | else |
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| 216 | rp%grid = global_grid |
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| 217 | endif |
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| 218 | |
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| 219 | ff = context |
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| 220 | call sync_xmlfile(ff,status) ! Go back to beginning of context |
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| 221 | |
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| 222 | call get_node(ff,path="./radfunc/data", & |
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| 223 | pcdata=pcdata,status=status) |
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| 224 | if (status < 0) call die("Cannot find data element") |
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| 225 | if (status > 0) call die("Not enough space for pcdata") |
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| 226 | if (rp%grid%npts == 0) call die("Need grid information!") |
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| 227 | allocate(rp%data(rp%grid%npts)) |
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| 228 | ndata = 0 ! To start the build up |
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| 229 | call build_data_array(pcdata,rp%data,ndata) |
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| 230 | if (ndata /= size(rp%data)) STOP "npts mismatch" |
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| 231 | end subroutine get_radfunc_data |
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| 232 | !----------------------------------------------------------------------- |
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| 233 | subroutine get_grid_data(attributes,grid) |
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| 234 | type(dictionary_t), intent(in) :: attributes |
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| 235 | type(grid_t), intent(out) :: grid |
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| 236 | |
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| 237 | call get_value(attributes,"type",grid%type,status) |
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| 238 | if (status /= 0 ) call die("Cannot determine grid type") |
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| 239 | |
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| 240 | call get_value(attributes,"npts",value,status) |
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| 241 | if (status /= 0 ) call die("Cannot determine grid npts") |
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| 242 | read(unit=value,fmt=*) grid%npts |
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| 243 | |
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| 244 | call get_value(attributes,"scale",value,status) |
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| 245 | if (status /= 0 ) call die("Cannot determine grid scale") |
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| 246 | read(unit=value,fmt=*) grid%scale |
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| 247 | |
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| 248 | call get_value(attributes,"step",value,status) |
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| 249 | if (status /= 0 ) call die("Cannot determine grid step") |
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| 250 | read(unit=value,fmt=*) grid%step |
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| 251 | |
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| 252 | end subroutine get_grid_data |
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| 253 | |
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| 254 | !----------------------------------------------------------------------- |
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| 255 | subroutine die(str) |
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| 256 | character(len=*), intent(in), optional :: str |
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| 257 | if (present(str)) then |
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| 258 | write(unit=0,fmt="(a)") trim(str) |
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| 259 | endif |
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| 260 | write(unit=0,fmt="(a)") "Stopping Program" |
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| 261 | stop |
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| 262 | end subroutine die |
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| 263 | |
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| 264 | end program pseudo_read |
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| 265 | |
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| 266 | |
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| 267 | |
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| 268 | |
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| 277 | |
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