[6] | 1 | program pseudoread |
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| 2 | |
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| 3 | use m_pseudo_types |
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| 4 | |
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| 5 | ! Module |
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| 6 | use flib_dom |
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| 7 | |
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| 8 | type(pseudo_t), target :: pseudo |
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| 9 | type(grid_t) :: global_grid |
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| 10 | ! |
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| 11 | type(string) :: s ! to avoid memory leaks |
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| 12 | |
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| 13 | ! Pointers to make it easier to manage the data |
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| 14 | ! |
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| 15 | type(header_t), pointer :: hp |
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| 16 | type(vps_t), pointer :: pp |
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| 17 | |
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| 18 | type(fnode), pointer :: myDoc |
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| 19 | type(fnode), pointer :: myNode, np |
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| 20 | type(fnodeList), pointer :: myList |
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| 21 | |
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| 22 | integer :: npseudos, i |
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| 23 | character(len=200) :: value ! Could be larger, or made into a string |
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| 24 | |
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| 25 | ! Parse |
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| 26 | ! No constructor method - this is fortran ! |
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| 27 | myDoc => parsefile("pseudo.xml") ! ,verbose=.true.) |
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| 28 | print *, "Number of active nodes: ", getNumberofAllocatedNodes() |
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| 29 | |
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| 30 | ! call dumpTree(myDoc) |
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| 31 | print *, "Normalizing...(can take long if big file --- not really needed)" |
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| 32 | call normalize(myDoc) |
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| 33 | ! call dumpTree(myDoc) |
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| 34 | |
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| 35 | print *, "Number of active nodes: ", getNumberofAllocatedNodes() |
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| 36 | |
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| 37 | !---------------------------------------------------------- |
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| 38 | |
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| 39 | myList => getElementsByTagName(myDoc, "pseudo") |
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| 40 | if (getLength(myList) == 0) then |
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| 41 | call die("Did not found any pseudo elements...") |
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| 42 | endif |
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| 43 | myNode => item(myList, 0) |
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| 44 | |
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| 45 | value = getAttribute(myNode,"version") |
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| 46 | if (value == "0.5") then |
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| 47 | print *, "Processing a PSEUDO version 0.5 XML file" |
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| 48 | pseudo%npots = 0 |
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| 49 | global_grid%npts = 0 |
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| 50 | else |
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| 51 | print *, "Can only work with PSEUDO version 0.5 XML files" |
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| 52 | STOP |
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| 53 | endif |
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| 54 | |
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| 55 | global_grid%npts = 0 ! To flag absence of global grid info |
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| 56 | myList => getChildNodes(myNode) |
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| 57 | do i=0, getLength(myList) - 1 |
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| 58 | np => item(myList,i) |
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| 59 | s = getNodeName(np) |
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| 60 | if (s == "grid") then |
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| 61 | print *, "This file has a global grid... " |
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| 62 | call get_grid_data(np,global_grid) |
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| 63 | exit |
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| 64 | endif |
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| 65 | enddo |
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| 66 | ! |
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| 67 | ! Header |
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| 68 | ! |
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| 69 | myList => getElementsByTagName(myDoc, "header") |
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| 70 | if (getLength(myList) == 0) then |
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| 71 | call die("Did not found any header elements...") |
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| 72 | endif |
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| 73 | myNode => item(myList, 0) |
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| 74 | print *, "Processing header..." |
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| 75 | hp => pseudo%header |
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| 76 | |
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| 77 | hp%symbol = getAttribute(myNode,"symbol") |
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| 78 | if (hp%symbol == "" ) call die("Cannot determine atomic symbol") |
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| 79 | |
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| 80 | value = getAttribute(myNode,"zval") |
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| 81 | if (value == "") call die("Cannot determine zval") |
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| 82 | read(unit=value,fmt=*) hp%zval |
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| 83 | ! |
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| 84 | hp%creator = getAttribute(myNode,"creator") |
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| 85 | if (hp%creator == "" ) hp%creator="unknown" |
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| 86 | |
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| 87 | hp%flavor = getAttribute(myNode,"flavor") |
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| 88 | if (hp%flavor == "" ) hp%flavor="unknown" |
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| 89 | |
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| 90 | value = getAttribute(myNode,"relativistic") |
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| 91 | if (value == "") hp%relativistic = .false. |
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| 92 | hp%relativistic = (value == "yes") |
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| 93 | |
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| 94 | value = getAttribute(myNode,"polarized") |
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| 95 | if (value == "") hp%polarized = .false. |
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| 96 | hp%polarized = (value == "yes") |
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| 97 | |
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| 98 | hp%core_corrections = getAttribute(myNode,"core-corrections") |
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| 99 | if (hp%core_corrections == "" ) hp%core_corrections="nc" |
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| 100 | |
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| 101 | ! |
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| 102 | ! Valence charge |
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| 103 | ! |
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| 104 | myList => getElementsByTagName(myDoc, "valence-charge") |
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| 105 | if (getLength(myList) == 0) then |
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| 106 | call die("Did not found the valence charge ...") |
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| 107 | endif |
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| 108 | np => item(myList,0) |
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| 109 | if (associated(np)) then |
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| 110 | print *, "Processing valence charge..." |
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| 111 | ! |
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| 112 | ! Get the data (and possible private grid) |
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| 113 | ! |
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| 114 | call get_radfunc_data(np,global_grid,pseudo%valence_charge) |
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| 115 | endif |
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| 116 | |
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| 117 | ! Core charge |
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| 118 | ! |
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| 119 | myList => getElementsByTagName(myDoc, "pseudocore-charge") |
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| 120 | np => item(myList,0) |
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| 121 | if (associated(np)) then |
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| 122 | print *, "Processing core charge..." |
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| 123 | ! |
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| 124 | ! Get the data (and possible private grid) |
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| 125 | ! |
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| 126 | call get_radfunc_data(np,global_grid,pseudo%core_charge) |
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| 127 | endif |
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| 128 | |
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| 129 | ! |
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| 130 | ! Semilocal Pseudos |
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| 131 | ! |
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| 132 | myList => getElementsByTagName(myDoc, "semilocal") |
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| 133 | if (getLength(myList) == 0) then |
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| 134 | call die("Did not found the semilocal element...") |
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| 135 | endif |
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| 136 | np => item(myList, 0) |
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| 137 | if (associated(np)) then |
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| 138 | print *, "Processing semilocal..." |
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| 139 | |
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| 140 | value = getAttribute(np,"npots-down") |
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| 141 | if (value == "" ) call die("Cannot determine npots-down") |
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| 142 | read(unit=value,fmt=*) pseudo%npots_down |
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| 143 | |
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| 144 | value = getAttribute(np,"npots-up") |
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| 145 | if (value == "" ) call die("Cannot determine npots-up") |
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| 146 | read(unit=value,fmt=*) pseudo%npots_up |
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| 147 | |
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| 148 | else |
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| 149 | call die("Cannot find semilocal element") |
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| 150 | endif |
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| 151 | |
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| 152 | pseudo%npots = 0 |
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| 153 | myList => getElementsByTagName(np, "vps") |
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| 154 | if (getLength(myList) == 0) then |
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| 155 | call die("Did not found any vps elements...") |
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| 156 | endif |
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| 157 | npseudos = getLength(myList) |
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| 158 | do i = 0, npseudos - 1 |
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| 159 | print *, "Processing vps i = ", i , "---------------------" |
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| 160 | myNode => item(myList, i) |
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| 161 | pseudo%npots = pseudo%npots + 1 |
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| 162 | pp => pseudo%pot(pseudo%npots) |
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| 163 | |
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| 164 | value = getAttribute(myNode,"l") |
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| 165 | if (value == "" ) call die("Cannot determine l for Vps") |
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| 166 | read(unit=value,fmt=*) pp%l |
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| 167 | |
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| 168 | value = getAttribute(myNode,"principal-n") |
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| 169 | if (value == "" ) call die("Cannot determine n for Vps") |
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| 170 | read(unit=value,fmt=*) pp%n |
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| 171 | |
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| 172 | value = getAttribute(myNode,"cutoff") |
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| 173 | if (value == "" ) call die("Cannot determine cutoff for Vps") |
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| 174 | read(unit=value,fmt=*) pp%cutoff |
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| 175 | |
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| 176 | value = getAttribute(myNode,"occupation") |
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| 177 | if (value == "" ) call die("Cannot determine occupation for Vps") |
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| 178 | read(unit=value,fmt=*) pp%occupation |
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| 179 | |
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| 180 | value = getAttribute(myNode,"spin") |
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| 181 | if (value == "" ) call die("Cannot determine spin for Vps") |
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| 182 | read(unit=value,fmt=*) pp%spin |
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| 183 | |
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| 184 | call get_radfunc_data(myNode,global_grid,pp%V) |
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| 185 | |
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| 186 | enddo |
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| 187 | |
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| 188 | ! |
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| 189 | ! Show some of the information |
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| 190 | ! |
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| 191 | call dump_pseudo(pseudo) |
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| 192 | |
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| 193 | CONTAINS |
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| 194 | |
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| 195 | !----------------------------------------------------------------------- |
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| 196 | subroutine get_radfunc_data(element,global_grid,rp) |
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| 197 | use m_converters, only: build_data_array |
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| 198 | ! |
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| 199 | ! Example of routine which packages parsing functionality for a |
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| 200 | ! common element. The <radfunc> element can appear under <vps>, |
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| 201 | ! <valence-charge>, and <pseudocore-charge> elements. |
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| 202 | ! In all cases the parsing steps are exactly the same. |
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| 203 | ! This routine accepts a pointer to the parent element and returns |
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| 204 | ! the data structure. |
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| 205 | ! |
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| 206 | type(fnode), pointer :: element |
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| 207 | type(grid_t), intent(in) :: global_grid |
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| 208 | type(radfunc_t), intent(out) :: rp |
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| 209 | |
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| 210 | type(fnode), pointer :: np, radfuncp |
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| 211 | type(fnodeList), pointer :: lp |
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| 212 | integer :: ndata |
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| 213 | type(string) :: pcdata, s |
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| 214 | |
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| 215 | s = getNodeName(element) |
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| 216 | print *, "Getting radfunc data from element ", char(s) |
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| 217 | lp => getElementsByTagName(element, "radfunc") |
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| 218 | radfuncp => item(lp,0) |
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| 219 | lp => getElementsByTagName(radfuncp, "grid") |
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| 220 | np => item(lp,0) |
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| 221 | if (associated(np)) then |
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| 222 | print *, " >> local grid found" |
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| 223 | call get_grid_data(np,rp%grid) |
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| 224 | else |
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| 225 | print *, " >> re-using global grid" |
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| 226 | rp%grid = global_grid |
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| 227 | endif |
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| 228 | |
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| 229 | lp => getElementsByTagName(radfuncp, "data") |
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| 230 | np => item(lp,0) |
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| 231 | if (associated(np)) then |
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| 232 | if (rp%grid%npts == 0) call die("Need grid information!") |
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| 233 | allocate(rp%data(rp%grid%npts)) |
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| 234 | ndata = 0 ! To start the build up |
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| 235 | np => getFirstChild(np) |
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| 236 | do |
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| 237 | if (.not. associated(np)) exit |
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| 238 | if (getNodeType(np) /= TEXT_NODE) exit |
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| 239 | pcdata = getNodeValue(np) ! text node |
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| 240 | call build_data_array(char(pcdata),rp%data,ndata) |
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| 241 | np => getNextSibling(np) |
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| 242 | enddo |
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| 243 | if (ndata /= size(rp%data)) STOP "npts mismatch" |
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| 244 | else |
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| 245 | call die("Cannot find data element") |
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| 246 | endif |
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| 247 | end subroutine get_radfunc_data |
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| 248 | !----------------------------------------------------------------------- |
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| 249 | subroutine get_grid_data(element,grid) |
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| 250 | type(fnode), pointer :: element |
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| 251 | type(grid_t), intent(out) :: grid |
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| 252 | |
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| 253 | character(len=100) :: value |
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| 254 | |
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| 255 | grid%type = getAttribute(element,"type") |
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| 256 | if (grid%type == "" ) call die("Cannot determine grid type") |
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| 257 | |
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| 258 | value = getAttribute(element,"npts") |
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| 259 | if (value == "" ) call die("Cannot determine grid npts") |
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| 260 | read(unit=value,fmt=*) grid%npts |
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| 261 | |
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| 262 | value = getAttribute(element,"scale") |
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| 263 | if (value == "" ) call die("Cannot determine grid scale") |
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| 264 | read(unit=value,fmt=*) grid%scale |
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| 265 | |
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| 266 | value = getAttribute(element,"step") |
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| 267 | if (value == "" ) call die("Cannot determine grid step") |
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| 268 | read(unit=value,fmt=*) grid%step |
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| 269 | |
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| 270 | end subroutine get_grid_data |
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| 271 | |
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| 272 | !----------------------------------------------------------------------- |
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| 273 | subroutine die(str) |
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| 274 | character(len=*), intent(in), optional :: str |
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| 275 | if (present(str)) then |
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| 276 | write(unit=0,fmt="(a)") trim(str) |
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| 277 | endif |
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| 278 | write(unit=0,fmt="(a)") "Stopping Program" |
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| 279 | stop |
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| 280 | end subroutine die |
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| 281 | |
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| 282 | |
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| 283 | end program pseudoread |
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