| 1 | !! Copyright (C) 2004-2011 M. Oliveira, F. Nogueira |
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| 2 | !! |
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| 3 | !! This program is free software; you can redistribute it and/or modify |
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| 4 | !! it under the terms of the GNU General Public License as published by |
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| 5 | !! the Free Software Foundation; either version 2, or (at your option) |
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| 6 | !! any later version. |
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| 7 | !! |
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| 8 | !! This program is distributed in the hope that it will be useful, |
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| 9 | !! but WITHOUT ANY WARRANTY; without even the implied warranty of |
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| 10 | !! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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| 11 | !! GNU General Public License for more details. |
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| 12 | !! |
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| 13 | !! You should have received a copy of the GNU General Public License |
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| 14 | !! along with this program; if not, write to the Free Software |
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| 15 | !! Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA |
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| 16 | !! 02111-1307, USA. |
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| 17 | !! |
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| 18 | !! $Id$ |
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| 19 | |
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| 20 | #include "global.h" |
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| 21 | |
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| 22 | module run_ape_m |
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| 23 | use global_m |
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| 24 | use oct_parser_m |
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| 25 | use utilities_m |
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| 26 | use messages_m |
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| 27 | use units_m |
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| 28 | use output_m |
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| 29 | use wave_equations_integrator_m |
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| 30 | use eigensolver_m |
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| 31 | use atom_m |
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| 32 | use numerical_tests_m |
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| 33 | implicit none |
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| 34 | |
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| 35 | |
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| 36 | !---Global Variables---! |
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| 37 | |
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| 38 | !The stack |
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| 39 | integer :: stack(100) = 0 |
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| 40 | integer :: n_inst = 0 |
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| 41 | |
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| 42 | !Modes |
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| 43 | integer, parameter :: AE = 1, & |
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| 44 | PP_GEN = 2, & |
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| 45 | PP_TEST = 4, & |
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| 46 | PP_CONVERT = 8, & |
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| 47 | NUM_TESTS = 16, & |
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| 48 | XC_EVAL = 32 |
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| 49 | |
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| 50 | !Instructions |
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| 51 | integer, parameter :: ATOM_AE_CREATE = 1, & |
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| 52 | ATOM_AE_SAVE = 2, & |
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| 53 | ATOM_AE_LOAD = 3, & |
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| 54 | ATOM_AE_XC_EVAL = 4, & |
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| 55 | ATOM_AE_END = 5, & |
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| 56 | ATOM_PS_CREATE = 11, & |
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| 57 | ATOM_PS_SAVE = 12, & |
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| 58 | ATOM_PS_LOAD = 13, & |
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| 59 | ATOM_PS_TEST = 14, & |
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| 60 | ATOM_PS_END = 15, & |
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| 61 | ATOM_KB_END = 16, & |
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| 62 | NUMERICAL_TESTS = 30, & |
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| 63 | LEAVE = 100 |
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| 64 | |
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| 65 | |
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| 66 | !---Public/Private Statements---! |
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| 67 | |
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| 68 | private |
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| 69 | public :: run, AE, PP_GEN, PP_TEST, NUM_TESTS, XC_EVAL |
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| 70 | |
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| 71 | |
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| 72 | contains |
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| 73 | |
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| 74 | subroutine run() |
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| 75 | !-----------------------------------------------------------------------! |
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| 76 | ! This subroutine reads the run mode and puts the corresponding tasks ! |
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| 77 | ! in a stack. It then performs all the tasks that are in the stack by ! |
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| 78 | ! calling the appropriate subroutines. ! |
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| 79 | ! ! |
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| 80 | !-----------------------------------------------------------------------! |
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| 81 | integer :: calcmode, mode_test, inst, message_length |
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| 82 | type(integrator_t) :: integrator_sp, integrator_dp |
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| 83 | type(eigensolver_t) :: eigensolver |
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| 84 | type(atom_t) :: ae_atom, ps_atom, kb_atom |
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| 85 | |
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| 86 | call push_sub("run") |
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| 87 | |
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| 88 | !Read calculation mode |
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| 89 | call oct_parse_int('CalculationMode', AE + PP_GEN, calcmode) |
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| 90 | |
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| 91 | !Write what the code is going to do and check the input |
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| 92 | message(1) = "Calculation Type:" |
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| 93 | message_length = 1 |
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| 94 | mode_test = calcmode |
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| 95 | if (iand(calcmode, AE) /= 0) then |
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| 96 | message_length = message_length + 1 |
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| 97 | message(message_length) = " Atomic Calculation" |
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| 98 | mode_test = mode_test - iand(AE, calcmode) |
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| 99 | end if |
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| 100 | if (iand(calcmode, PP_GEN) /= 0) then |
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| 101 | message_length = message_length + 1 |
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| 102 | message(message_length) = " PseudoPotential Generation" |
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| 103 | mode_test = mode_test - iand(PP_GEN, calcmode) |
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| 104 | end if |
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| 105 | if (iand(calcmode, PP_TEST) /= 0) then |
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| 106 | message_length = message_length + 1 |
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| 107 | message(message_length) = " PseudoPotential Test" |
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| 108 | mode_test = mode_test - iand(PP_TEST, calcmode) |
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| 109 | end if |
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| 110 | if (iand(calcmode, PP_CONVERT) /= 0) then |
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| 111 | message_length = message_length + 1 |
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| 112 | message(message_length) = " PseudoPotential File Conversion" |
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| 113 | mode_test = mode_test - iand(PP_CONVERT, calcmode) |
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| 114 | end if |
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| 115 | if (iand(calcmode, NUM_TESTS) /= 0) then |
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| 116 | message_length = message_length + 1 |
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| 117 | message(message_length) = " Numerical Tests" |
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| 118 | mode_test = mode_test - iand(NUM_TESTS, calcmode) |
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| 119 | end if |
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| 120 | if (iand(calcmode, XC_EVAL) /= 0) then |
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| 121 | message_length = message_length + 1 |
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| 122 | message(message_length) = " Exchange-Correlation Evaluation" |
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| 123 | mode_test = mode_test - iand(XC_EVAL, calcmode) |
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| 124 | end if |
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| 125 | if (mode_test /= 0) then |
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| 126 | write(message(1), '(A,I2,A)') "Input: '", calcmode, "' is not a valid CalculationMode" |
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| 127 | call write_fatal(1) |
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| 128 | else |
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| 129 | call write_info(message_length) |
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| 130 | end if |
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| 131 | |
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| 132 | !Initialize stack |
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| 133 | !Remember this is a stack: first in last out! |
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| 134 | call push(LEAVE) !Last thing to do is always to exit |
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| 135 | |
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| 136 | !Are we going to convert the pseudopotential data? |
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| 137 | if (iand(calcmode, PP_CONVERT) /= 0) then |
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| 138 | call push(ATOM_PS_END) |
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| 139 | call push(ATOM_PS_LOAD) |
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| 140 | end if |
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| 141 | |
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| 142 | !Are we going to test the pseudopotentials? |
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| 143 | if (iand(calcmode, PP_TEST) /= 0) then |
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| 144 | call push(ATOM_PS_END) |
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| 145 | call push(ATOM_PS_TEST) |
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| 146 | call push(ATOM_PS_LOAD) |
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| 147 | end if |
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| 148 | |
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| 149 | !Are we going to do a pseudopotential generation? |
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| 150 | if (iand(calcmode, PP_GEN) /= 0) then |
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| 151 | call push(ATOM_AE_END) |
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| 152 | call push(ATOM_PS_END) |
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| 153 | call push(ATOM_KB_END) |
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| 154 | call push(ATOM_PS_SAVE) |
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| 155 | call push(ATOM_PS_CREATE) |
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| 156 | call push(ATOM_AE_LOAD) |
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| 157 | end if |
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| 158 | |
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| 159 | !Are we going to do an all-electron calculation? |
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| 160 | if (iand(calcmode, AE) /= 0) then |
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| 161 | call push(ATOM_AE_END) |
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| 162 | call push(ATOM_AE_SAVE) |
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| 163 | call push(ATOM_AE_CREATE) |
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| 164 | end if |
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| 165 | |
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| 166 | !Are we going to perform numerical tests? |
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| 167 | if (iand(calcmode, NUM_TESTS) /= 0) then |
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| 168 | call push(NUMERICAL_TESTS) |
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| 169 | end if |
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| 170 | |
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| 171 | !Are we going to evaluate the xc potential and energy? |
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| 172 | if (iand(calcmode, XC_EVAL) /= 0) then |
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| 173 | call push(ATOM_AE_END) |
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| 174 | call push(ATOM_AE_XC_EVAL) |
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| 175 | call push(ATOM_AE_LOAD) |
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| 176 | end if |
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| 177 | |
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| 178 | !Initialize things needed for all modes |
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| 179 | call units_init() |
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| 180 | call wave_equations_integrator_init(integrator_sp, integrator_dp) |
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| 181 | call eigensolver_init(eigensolver) |
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| 182 | |
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| 183 | !Main loop: do everything that is in the stack |
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| 184 | do |
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| 185 | call pop(inst) |
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| 186 | select case (inst) |
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| 187 | case (ATOM_AE_CREATE) |
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| 188 | message(1) = "" |
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| 189 | message(2) = "" |
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| 190 | message(3) = str_center("-- All Electron Calculation --", 70) |
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| 191 | call write_info(3) |
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| 192 | |
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| 193 | call output_init("ae") |
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| 194 | call atom_null(ae_atom) |
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| 195 | call atom_create_ae(ae_atom, integrator_sp, integrator_dp, eigensolver) |
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| 196 | call atom_output(ae_atom, "ae") |
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| 197 | call output_end("ae") |
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| 198 | |
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| 199 | case (ATOM_AE_SAVE) |
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| 200 | call atom_save(ae_atom, "ae") |
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| 201 | |
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| 202 | case (ATOM_AE_LOAD) |
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| 203 | call atom_null(ae_atom) |
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| 204 | call atom_load(ae_atom, "ae") |
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| 205 | |
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| 206 | case (ATOM_AE_XC_EVAL) |
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| 207 | message(1) = "" |
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| 208 | message(2) = "" |
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| 209 | message(3) = str_center("-- Exchage-Correlation Evaluation --", 70) |
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| 210 | call output_init("xc") |
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| 211 | call atom_xc_eval(ae_atom) |
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| 212 | call output_end("xc") |
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| 213 | |
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| 214 | case (ATOM_AE_END) |
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| 215 | call atom_end(ae_atom) |
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| 216 | |
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| 217 | case (ATOM_PS_CREATE) |
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| 218 | message(1) = "" |
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| 219 | message(2) = "" |
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| 220 | message(3) = str_center("-- Pseudopotential Generation --", 70) |
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| 221 | call write_info(3) |
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| 222 | |
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| 223 | call output_init("pp") |
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| 224 | call output_init("kb") |
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| 225 | call atom_null(ps_atom) |
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| 226 | call atom_null(kb_atom) |
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| 227 | call atom_create_ps(ae_atom, ps_atom, kb_atom, integrator_sp, & |
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| 228 | integrator_dp, eigensolver) |
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| 229 | call atom_output(ps_atom, "pp") |
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| 230 | call atom_output(kb_atom, "kb") |
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| 231 | call output_end("pp") |
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| 232 | call output_end("kb") |
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| 233 | |
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| 234 | case (ATOM_PS_SAVE) |
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| 235 | call atom_save(ps_atom, "pp") |
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| 236 | |
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| 237 | case (ATOM_PS_LOAD) |
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| 238 | call atom_null(ps_atom) |
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| 239 | call atom_load(ps_atom, "pp") |
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| 240 | |
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| 241 | case (ATOM_PS_TEST) |
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| 242 | message(1) = "" |
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| 243 | message(2) = "" |
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| 244 | message(3) = str_center("-- Pseudopotential Testing --", 70) |
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| 245 | call write_info(3) |
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| 246 | |
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| 247 | call output_init("tests") |
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| 248 | call atom_test(ps_atom, integrator_sp, integrator_dp, eigensolver) |
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| 249 | call output_end("tests") |
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| 250 | case (ATOM_PS_END) |
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| 251 | call atom_end(ps_atom) |
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| 252 | case (NUMERICAL_TESTS) |
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| 253 | message(1) = "" |
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| 254 | message(2) = "" |
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| 255 | message(3) = str_center("-- Numerical Tests --", 70) |
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| 256 | call output_init("nt") |
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| 257 | call numerical_tests_run() |
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| 258 | call output_end("nt") |
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| 259 | case (LEAVE) |
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| 260 | exit |
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| 261 | end select |
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| 262 | end do |
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| 263 | |
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| 264 | !End things needed for all modes |
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| 265 | call wave_equations_integrator_end(integrator_sp, integrator_dp) |
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| 266 | call eigensolver_end(eigensolver) |
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| 267 | |
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| 268 | call pop_sub() |
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| 269 | contains |
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| 270 | |
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| 271 | subroutine push(inst) |
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| 272 | integer, intent(in) :: inst |
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| 273 | |
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| 274 | if (n_inst == 100) then |
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| 275 | message(1) = "Too many instructions in stack" |
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| 276 | call write_fatal(1) |
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| 277 | end if |
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| 278 | n_inst = n_inst + 1 |
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| 279 | stack(n_inst) = inst |
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| 280 | |
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| 281 | end subroutine push |
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| 282 | |
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| 283 | subroutine pop(inst) |
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| 284 | integer, intent(out) :: inst |
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| 285 | |
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| 286 | if (n_inst == 0) then |
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| 287 | message(1) = "Not enough instructions in stack" |
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| 288 | call write_fatal(1) |
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| 289 | end if |
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| 290 | inst = stack(n_inst) |
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| 291 | stack(n_inst) = 0 |
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| 292 | n_inst = n_inst - 1 |
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| 293 | |
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| 294 | end subroutine pop |
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| 295 | |
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| 296 | end subroutine run |
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| 297 | |
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| 298 | end module run_ape_m |
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