[1960] | 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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| 261 | |
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