Commit 52649910 authored by Gregor Michalicek's avatar Gregor Michalicek
Browse files

Decouple oxides validation profile from other profiles

parent 3f84f373
......@@ -22,9 +22,11 @@ endif()
add_executable(inpgen2 ${externallibs}
dropDefaults.c
dropDefault2EConfig.c
dropOxidesValidationEConfig.c
dropProfiles.c
default_econfig.h
default2_econfig.h
oxides_validation_econfig.h
profileConfig.h
......@@ -166,6 +168,7 @@ endif()
set_target_properties(inpgen2 PROPERTIES LINKER_LANGUAGE Fortran)
file(REMOVE ${CMAKE_SOURCE_DIR}/inpgen2/default_econfig.h)
file(REMOVE ${CMAKE_SOURCE_DIR}/inpgen2/default2_econfig.h)
file(REMOVE ${CMAKE_SOURCE_DIR}/inpgen2/oxides_validation_econfig.h)
file(REMOVE ${CMAKE_SOURCE_DIR}/inpgen2/profileConfig.h)
find_program(XXD_PROG xxd)
......@@ -178,6 +181,13 @@ if (XXD_PROG)
WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}/inpgen2/
COMMENT "Putting current default.econfig into default_econfig.h")
ADD_CUSTOM_COMMAND(
OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/default2_econfig.h
COMMAND ${XXD_PROG} -i default2.econfig ${CMAKE_CURRENT_BINARY_DIR}/default2_econfig.h
DEPENDS ${CMAKE_SOURCE_DIR}/inpgen2/default2.econfig
WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}/inpgen2/
COMMENT "Putting current default2.econfig into default2_econfig.h")
ADD_CUSTOM_COMMAND(
OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/oxides_validation_econfig.h
COMMAND ${XXD_PROG} -i oxides_validation.econfig ${CMAKE_CURRENT_BINARY_DIR}/oxides_validation_econfig.h
......@@ -198,6 +208,12 @@ else()
COMMENT "No xxd found using backup")
message("No xxd command found! Using backup of default_econfig.h")
ADD_CUSTOM_COMMAND(
OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/default2_econfig.h
COMMAND cp ${CMAKE_SOURCE_DIR}/inpgen2/default2_econfig.h.backup ${CMAKE_CURRENT_BINARY_DIR}/default2_econfig.h
COMMENT "No xxd found using backup")
message("No xxd command found! Using backup of oxides_validation_econfig.h")
ADD_CUSTOM_COMMAND(
OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/oxides_validation_econfig.h
COMMAND cp ${CMAKE_SOURCE_DIR}/inpgen2/oxides_validation_econfig.h.backup ${CMAKE_CURRENT_BINARY_DIR}/oxides_validation_econfig.h
......
......@@ -116,6 +116,26 @@ CONTAINS
t_rmt(13:17) = 1.5
t_rmt(18) = 1.9
IF(profile%atomSetup.EQ."default2") THEN
t_rmt(19:20) = 1.7
t_rmt(21:30) = 1.7
t_rmt(31:35) = 1.7
t_rmt(35) = 1.7
t_rmt(37:38) = 1.6
t_rmt(39:48) = 2.0
t_rmt(49:50) = 1.8
t_rmt(51) = 1.8
t_rmt(52:53) = 1.8
t_rmt(55:56) = 1.6
t_rmt(57:70) = 2.0
t_rmt(71:80) = 2.1
t_rmt(78) = 2.2
t_rmt(79:80) = 1.7
t_rmt(81:85) = 2.0
t_rmt(87:88) = 1.9
t_rmt(89:102) = 2.1
END IF
IF(profile%atomSetup.EQ."oxides_validation") THEN
t_rmt(19:20) = 1.7
t_rmt(21:30) = 1.7
......
!This file contains the defaults of the electronic configuration used by inpgen
! DO NOT MODIFY THIS FILE IN THE WORKING DIRECTORY
! TO MODIFY:
! - either specify a file 'econfig' in your calculation directory to overwrite
! - or to change the defaults permanently, change this file in the FLEUR-sources
&atom desc="Hydrogen (H)" z=1 econfig="|1s1" lo="" /
&atom desc="Helium (He)" z=2 econfig="|1s2" lo="" /
&atom desc="Lithium (Li)" z=3 econfig="|1s2 2s1" lo="1s" /
&atom desc="Beryllium (Be)" z=4 econfig="|1s2 2s2" lo="1s" /
&atom desc="Boron (B)" z=5 econfig="1s2|2s2 2p1" lo="" /
&atom desc="Carbon (C)" z=6 econfig="1s2|2s2 2p2" lo="" /
&atom desc="Nitrogen (N)" z=7 econfig="1s2|2s2 2p3" lo="" /
&atom desc="Oxygen (O)" z=8 econfig="1s2|2s2 2p4" lo="" /
&atom desc="Fluorine (F)" z=9 econfig="1s2|2s2 2p5" lo="" /
&atom desc="Neon (Ne)" z=10 econfig="1s2|2s2 2p6" lo="3s 3s" /
&atom desc="Sodium (Na)" z=11 econfig="1s2|2s2 2p6 3s1" lo="2s 3p 3p" /
&atom desc="Magnesium (Mg)" z=12 econfig="1s2|2s2 2p6 3s2" lo="2s 3p 3p" /
&atom desc="Aluminum (Al)" z=13 econfig="1s2|2s2 2p6 3s2 3p1" lo="2s 2p" /
&atom desc="Silicon (Si)" z=14 econfig="1s2|2s2 2p6 3s2 3p2" lo="2s 2p" /
&atom desc="Phosphorous (P)" z=15 econfig="1s2 2s2|2p6 3s2 3p3" lo="2p" /
&atom desc="Sulfur (S)" z=16 econfig="1s2 2s2 2p6|3s2 3p4" lo="" /
&atom desc="Chlorine (Cl)" z=17 econfig="1s2 2s2 2p6|3s2 3p5" lo="" /
&atom desc="Argon (Ar)" z=18 econfig="1s2 2s2 2p6|3s2 3p6" lo="" /
&atom desc="Potassium (K)" z=19 econfig="1s2 2s2 2p6|3s2 3p6 4s1" lo="3s 4p 4p" /
&atom desc="Calcium (Ca)" z=20 econfig="1s2 2s2 2p6|3s2 3p6 4s2" lo="3s 4p 4p" /
&atom desc="Scandium (Sc)" z=21 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d1" lo="3s 3p 3p" /
&atom desc="Titanium (Ti)" z=22 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d2" lo="3s 3p 3p" /
&atom desc="Vanadium (V)" z=23 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d3" lo="3s 3p 3p" /
&atom desc="Chromium (Cr)" z=24 econfig="1s2 2s2 2p6|3s2 3p6 4s1 3d5" lo="3s 3p 3p" /
&atom desc="Manganese (Mn)" z=25 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d5" lo="3s 3p 3p" /
&atom desc="Iron (Fe)" z=26 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d6" lo="3s 3p 3p" /
&atom desc="Cobalt (Co)" z=27 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d7" lo="3s 3p 3p" /
&atom desc="Nickel (Ni)" z=28 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d8" lo="3s 3p 3p" /
&atom desc="Copper (Cu)" z=29 econfig="1s2 2s2 2p6|3s2 3p6 4s1 3d10" lo="3s 3p 3p" /
&atom desc="Zinc (Zn)" z=30 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d10" lo="3s 3p 3p 4d 4d" /
&atom desc="Gallium (Ga)" z=31 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d10 4p1" lo="3s 3p 3p 4d 4d" /
&atom desc="Germanium (Ge)" z=32 econfig="1s2 2s2 2p6|3s2 3p6 4s2 3d10 4p2" lo="3s 3p 3p 4d 4d" /
&atom desc="Arsenic (As)" z=33 econfig="1s2 2s2 2p6 3s2|3p6 4s2 3d10 4p3" lo="3p 3p 4d 4d" /
&atom desc="Selenium (Se)" z=34 econfig="1s2 2s2 2p6 3s2 3p6|3d10 4s2 4p4" lo="3d" /
&atom desc="Bromine (Br)" z=35 econfig="1s2 2s2 2p6 3s2 3p6|3d10 4s2 4p5" lo="3d 3d" /
&atom desc="Krypton (Kr)" z=36 econfig="1s2 2s2 2p6 3s2 3p6|3d10 4s2 4p6" lo="3d 3d" /
&atom desc="Rubidium (Rb)" z=37 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1" lo="4s 5p 5p" /
&atom desc="Strontium (Sr)" z=38 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2" lo="4s 5p 5p" /
&atom desc="Yttrium (Y)" z=39 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d1" lo="4s 4p 4p" /
&atom desc="Zirconium (Zr)" z=40 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d2" lo="4s 4p 4p" /
&atom desc="Niobium (Nb)" z=41 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1 4d4" lo="4s 4p 4p" /
&atom desc="Molybdenum (Mo)" z=42 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1 4d5" lo="4s 4p 4p" /
&atom desc="Technetium (Tc)" z=43 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d5" lo="4s 4p 4p" /
&atom desc="Ruthenium (Ru)" z=44 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1 4d7" lo="4s 4p 4p" /
&atom desc="Rhodium (Rh)" z=45 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1 4d8" lo="4s 4p 4p" /
&atom desc="Palladium (Pd)" z=46 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 4d10" lo="4s 4p 4p" /
&atom desc="Silver (Ag)" z=47 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s1 4d10" lo="4s 4p 4p" /
&atom desc="Cadmium (Cd)" z=48 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d10" lo="4s 4p 4p" /
&atom desc="Indium (In)" z=49 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d10 5p1" lo="4s 4p 4p" /
&atom desc="Tin (Sn)" z=50 econfig="1s2 2s2 2p6 3s2 3p6 3d10|4s2 4p6 5s2 4d10 5p2" lo="4s 4p 4p" /
&atom desc="Antimony (Sb)" z=51 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s2 4d10 5p3" lo="4p 4p 4d 4d" /
&atom desc="Tellurium (Te)" z=52 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s2 4d10 5p4" lo="4p 4p 4d 4d" /
&atom desc="Iodine (I)" z=53 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10|4p6 5s2 4d10 5p5" lo="4p 4p 4d 4d" /
&atom desc="Xenon (Xe)" z=54 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p6" lo="4d 4d" /
&atom desc="Cesium (Cs)" z=55 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p6 6s1" lo="5s 6p 6p 5d 5d" /
&atom desc="Barium (Ba)" z=56 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6|5s2 4d10 5p6 6s2" lo="5s 6p 6p 5d 5d" /
&atom desc="Lanthanum (La)" z=57 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 5d1" lo="5s 6p 6p" /
&atom desc="Cerium (Ce)" z=58 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 5d1 4f1" lo="5s 6p 6p" /
&atom desc="Praseodymium (Pr)" z=59 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f3" lo="5s 6p 6p" /
&atom desc="Neodymium (Nd)" z=60 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f4" lo="5s 6p 6p" /
&atom desc="Promethium (Pm)" z=61 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f5" lo="5s 6p 6p" /
&atom desc="Samarium (Sm)" z=62 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f6" lo="5s 6p 6p" /
&atom desc="Europium (Eu)" z=63 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f7" lo="5s 6p 6p" /
&atom desc="Gadolinium (Gd)" z=64 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f7 5d1" lo="5s 6p 6p" /
&atom desc="Terbium (Tb)" z=65 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f9" lo="5s 6p 6p" /
&atom desc="Dysprosium (Dy)" z=66 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f10" lo="5s 6p 6p" /
&atom desc="Holmium (Ho)" z=67 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f11" lo="5s 6p 6p" /
&atom desc="Erbium (Er)" z=68 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f12" lo="5s 6p 6p" /
&atom desc="Thulium (Tm)" z=69 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f13" lo="5s 6p 6p" /
&atom desc="Ytterbium (Yb)" z=70 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14" lo="5s 6p 6p" /
&atom desc="Lutetium (Lu)" z=71 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d1" lo="5s 5p" /
&atom desc="Hafnium (Hf)" z=72 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d2" lo="5s 5p" /
&atom desc="Tantalum (Ta)" z=73 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d3" lo="5s 5p" /
&atom desc="Tungsten (W)" z=74 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d4" lo="5s 5p" /
&atom desc="Rhenium (Re)" z=75 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d5" lo="5s 5p" /
&atom desc="Osmium (Os)" z=76 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|5s2 5p6 6s2 4f14 5d6" lo="5s 5p 5p 4f 4f" /
&atom desc="Iridium (Ir)" z=77 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10|4f14 5s2 5p6 6s2 5d7" lo="5s 5s 5p 5p 4f 4f" /
&atom desc="Platinum (Pt)" z=78 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10 4f14|5s2 5p6 6s1 5d9" lo="5s 5p 5p" /
&atom desc="Gold (Au)" z=79 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10 4f14|5s2 5p6 6s1 5d10" lo="5s 5p 5p" /
&atom desc="Mercury (Hg)" z=80 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10 4f14 5s2|5p6 6s2 5d10" lo="5p 5p" /
&atom desc="Thallium (Tl)" z=81 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10 4f14 5s2|5p6 6s2 5d10 6p1" lo="5p 5p" /
&atom desc="Lead (Pb)" z=82 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d10 4f14 5s2|5p6 6s2 5d10 6p2" lo="5p 5p" /
&atom desc="Bismuth (Bi)" z=83 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d10 6p3" lo="5p 5p" /
&atom desc="Polonium (Po)" z=84 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d10 6p4" lo="5p 5p 5d 5d" /
&atom desc="Astatine (At)" z=85 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 4f14|5p6 6s2 5d10 6p5" lo="5p 5p 5d 5d" /
&atom desc="Radon (Rn)" z=86 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p6" lo="5d 5d" /
&atom desc="Francium (Fr)" z=87 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p6 7s1" lo="6s 7p 7p 6d 6d 6f 6f" /
&atom desc="Radium (Ra)" z=88 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|6s2 5d10 6p6 7s2" lo="6s 7p 7p 6d 6d 6f 6f" /
&atom desc="Actinium (Ac)" z=89 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|5d10 6s2 6p6 7s2 6d1" lo="6s 7p 7p 5d 5d 6f 6f" /
&atom desc="Thorium (Th)" z=90 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|5d10 6s2 6p6 7s2 6d2" lo="6s 7p 7p 5d 5d 6f 6f" /
&atom desc="Protactinium (Pa)" z=91 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|5d10 6s2 6p6 7s2 5f2 6d1" lo="6s 7p 7p 5d 5d 6f 6f" /
&atom desc="Uranium (U)" z=92 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|5d10 6s2 6p6 7s2 5f3 6d1" lo="6s 7p 7p 5d 5d 6f 6f" /
&atom desc="Neptunium (Np)" z=93 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|5d10 6s2 6p6 7s2 5f4 6d1" lo="6s 7p 7p 5d 5d 6f 6f" /
&atom desc="Plutonium (Pu)" z=94 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|5d10 6s2 6p6 7s2 5f6" lo="6s 7p 7p 5d 5d 6f 6f" /
&atom desc="Americium (Am)" z=95 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|5d10 6s2 6p6 7s2 5f7" lo="6s 7p 7p 5d 5d 6f 6f" /
&atom desc="Curium (Cm)" z=96 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|5d10 6s2 6p6 7s2 5f7 6d1" lo="6s 7p 7p 5d 5d 6f 6f" /
&atom desc="Berkelium (Bk)" z=97 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|5d10 6s2 6p6 7s2 5f9" lo="6s 7p 7p 5d 5d 6f 6f" /
&atom desc="Californium (Cf)" z=98 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14|5d10 6s2 6p6 7s2 5f10" lo="6s 7p 7p 5d 5d 6f 6f" /
&atom desc="Einsteinium (Es)" z=99 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f11" lo="6s 7p 7p" /
&atom desc="Fermium (Fm)" z=100 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f12" lo="6s 7p 7p" /
&atom desc="Mendelevium (Md)" z=101 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f13" lo="6s 7p 7p" /
&atom desc="Nobelium (No)" z=102 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 4f14 5d10|6s2 6p6 7s2 5f14" lo="6s 7p 7p" /
&atom desc="Lawrencium (Lr)" z=103 econfig="1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 6s2 4f14 5d10 6p6|7s2 5f14 7p1" lo="6s 6p" /
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/*--------------------------------------------------------------------------------
* Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
* This file is part of FLEUR and available as free software under the conditions
* of the MIT license as expressed in the LICENSE file in more detail.
*--------------------------------------------------------------------------------
*/
#include <stdio.h>
#include "default2_econfig.h"
/*
* This method together with the variables defined in default2_econfig.h
* writes out the file default2.econfig.
*/
int dropDefault2EConfig()
{
int errorCode = 0;
FILE *file;
file = fopen("default2.econfig", "w");
errorCode = fprintf(file,"%.*s",default2_econfig_len, default2_econfig);
fclose(file);
if(errorCode < 0) return 1;
return 0;
}
/*
void main(){
dropDefault2EConfig();
}
*/
......@@ -100,6 +100,11 @@ PROGRAM inpgen
INTEGER(c_int) dropDefaultEConfig
END FUNCTION dropDefaultEConfig
FUNCTION dropDefault2EConfig() BIND(C, name="dropDefault2EConfig")
USE iso_c_binding
INTEGER(c_int) dropDefault2EConfig
END FUNCTION dropDefault2EConfig
FUNCTION dropOxidesValidationEConfig() BIND(C, name="dropOxidesValidationEConfig")
USE iso_c_binding
INTEGER(c_int) dropOxidesValicationEConfig
......@@ -189,6 +194,9 @@ PROGRAM inpgen
IF(profile%atomSetup.EQ."oxides_validation") THEN
INQUIRE(file='oxides_validation.econfig',exist=l_exist)
IF (.NOT.l_exist) idum=dropOxidesValidationEconfig()
ELSE IF (profile%atomSetup.EQ."default2") THEN
INQUIRE(file='default2.econfig',exist=l_exist)
IF (.NOT.l_exist) idum=dropDefault2Econfig()
ELSE
INQUIRE(file='default.econfig',exist=l_exist)
IF (.NOT.l_exist) idum=dropDefaultEconfig()
......
This diff is collapsed.
&profile name="fast" kmax=4.0 kGmaxFactor=3.0 rmtFactor=0.95 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.001 atomSetup="oxides_validation" /
&profile name="moderate" kmax=4.5 kGmaxFactor=3.0 rmtFactor=0.95 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.001 atomSetup="oxides_validation" /
&profile name="precise" kmax=5.0 kGmaxFactor=5.0 rmtFactor=0.95 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.0001 atomSetup="oxides_validation" /
&profile name="fast" kmax=4.0 kGmaxFactor=3.0 rmtFactor=0.95 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.001 atomSetup="default2" /
&profile name="moderate" kmax=4.5 kGmaxFactor=3.0 rmtFactor=0.95 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.001 atomSetup="default2" /
&profile name="precise" kmax=5.0 kGmaxFactor=5.0 rmtFactor=0.95 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.0001 atomSetup="default2" /
&profile name="oxides_validation" kmax=5.0 kGmaxFactor=5.0 rmtFactor=0.95 lmaxFactor=1.0 addLOSetup="addHDLOs_noSC" fermiSmearing=0.00225 atomSetup="oxides_validation" /
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