From ede1ffcf80faca3f0d5d3e6ea860348a5e01ab1b Mon Sep 17 00:00:00 2001 From: Jeff Hammond Date: Mon, 10 Jul 2023 09:21:40 +0300 Subject: [PATCH] create new header for periodic table stuff somehow, adding celements to geomP.fh created duplicate symbols in the object files. Signed-off-by: Jeff Hammond --- src/geom/GNUmakefile | 2 +- src/geom/geom.F | 5 +++++ src/geom/geomP.fh | 52 -------------------------------------------- 3 files changed, 6 insertions(+), 53 deletions(-) diff --git a/src/geom/GNUmakefile b/src/geom/GNUmakefile index 35c7d463d7..7f68767ab9 100644 --- a/src/geom/GNUmakefile +++ b/src/geom/GNUmakefile @@ -8,7 +8,7 @@ OBJ = geom.o geom_input.o geom_input2.o geom_3d.o geom_2d.o geom_1d.o geom_numcore.o \ geom_checksum.o geom_print_ecce.o geom_freeze.o geom_fragment.o geom_getsym.o - HEADERS = geom.fh geomP.fh + HEADERS = geom.fh geomP.fh periodic.fh USES_BLAS = geom.F geom_input.F geom_print_ecce.F geom_hnd.F geom_3d.F geom_getsym.F geom_2d.F UNSET_OPENMP = 1 diff --git a/src/geom/geom.F b/src/geom/geom.F index d01ca98aa9..d004993767 100644 --- a/src/geom/geom.F +++ b/src/geom/geom.F @@ -1056,6 +1056,7 @@ C> If storing the geometry was successful return .true., return .false. otherwis implicit none #include "nwc_const.fh" #include "geomP.fh" +#include "periodic.fh" #include "rtdb.fh" #include "mafdecls.fh" #include "util.fh" @@ -3331,6 +3332,7 @@ c #include "inp.fh" #include "nwc_const.fh" #include "geomP.fh" +#include "periodic.fh" character*16 tag !< [Input] the tag, e.g. He232 character*(*) symbol !< [Output] the chemical symbol, e.g. He character*(*) element !< [Output] the element, e.g. Helium @@ -3422,6 +3424,7 @@ c #include "inp.fh" #include "nwc_const.fh" #include "geomP.fh" +#include "periodic.fh" logical geom_tag_to_charge_gen integer nt integer ns @@ -3518,6 +3521,7 @@ c #include "inp.fh" #include "nwc_const.fh" #include "geomP.fh" +#include "periodic.fh" logical geom_tag_to_charge integer nt integer i @@ -3599,6 +3603,7 @@ c #include "inp.fh" #include "nwc_const.fh" #include "geomP.fh" +#include "periodic.fh" logical geom_tag_to_atn integer nt integer i diff --git a/src/geom/geomP.fh b/src/geom/geomP.fh index 1581e4523d..ac6a16e2d3 100644 --- a/src/geom/geomP.fh +++ b/src/geom/geomP.fh @@ -248,55 +248,3 @@ c common/usgeometry/ $ use_primitive(max_geom), $ primitive_center(max_geom) -c - character*2 symbols - character*16 elements - character*1 sym1 ! 1 character atomic symbols+atomic no.s - integer atn1 - common/celements/ - $ atn1(14), - $ sym1(14), - $ symbols(nelements), - $ elements(nelements) - data atn1/ 1 , 5 , 6 , 7 , 8 , 9 , 15, 16, 19, 23, 39, 53, 74, 92/ - data sym1/'H','B','C','N','O','F','P','S','K','V','Y','I','W','U'/ - data symbols/ - $ 'H ', 'He', 'Li', 'Be', 'B ', 'C ', 'N ', 'O ', 'F ', 'Ne', - $ 'Na', 'Mg', 'Al', 'Si', 'P ', 'S ', 'Cl', 'Ar', 'K ', 'Ca', - $ 'Sc', 'Ti', 'V ', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', - $ 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y ', 'Zr', - $ 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', - $ 'Sb', 'Te', 'I ', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', - $ 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', - $ 'Lu', 'Hf', 'Ta', 'W ', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', - $ 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', - $ 'Pa', 'U ', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', - $ 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', - $ 'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og'/ - data elements/ - $ 'Hydrogen', 'Helium', 'Lithium', 'Beryllium', 'Boron', - $ 'Carbon', 'Nitrogen', 'Oxygen', 'Fluorine', 'Neon', 'Sodium', - $ 'Magnesium', 'Aluminium', 'Silicon', 'Phosphorous', - $ 'Sulphur', 'Chlorine', 'Argon', 'Potassium', 'Calcium', - $ 'Scandium', 'Titanium', 'Vanadium', 'Chromium', 'Manganese', - $ 'Iron', 'Cobalt', 'Nickel', 'Copper', 'Zinc', 'Gallium', - $ 'Germanium', 'Arsenic', 'Selenium', 'Bromine', 'Krypton', - $ 'Rubidium', 'Strontium', 'Yttrium', 'Zirconium', 'Niobium', - $ 'Molybdenum', 'Technetium', 'Ruthenium', 'Rhodium', - $ 'Palladium', 'Silver', 'Cadmium', 'Indium', 'Tin', - $ 'Antinomy', 'Tellurium', 'Iodine', 'Xenon', 'Caesium', - $ 'Barium', 'Lanthanum', 'Cerium', 'Praseodymium', 'Neodymium', - $ 'Promethium', 'Samarium', 'Europium', 'Gadolinium', - $ 'Terbium', 'Dysprosium', 'Holmium', 'Erbium', 'Thulium', - $ 'Ytterbium', 'Lutetium', 'Hafnium', 'Tantalum', 'Tungsten', - $ 'Rhenium', 'Osmium', 'Iridium', 'Platinum', 'Gold', - $ 'Mercury', 'Thallium', 'Lead', 'Bismuth', 'Polonium', - $ 'Astatine', 'Radon', 'Francium', 'Radium', 'Actinium', - $ 'Thorium', 'Protoactinium', 'Uranium', 'Neptunium', - $ 'Plutonium', 'Americium', 'Curium', 'Berkelium', - $ 'Californium', 'Einsteinium', 'Fermium', 'Mendelevium', - $ 'Nobelium', 'Lawrencium','Rutherfordium','Dubnium', - $ 'Seaborgium','Bohrium','Hassium','Meitnerium', - $ 'Darmstadtium', 'Roentgenium', 'Copernicium', 'Nihonium', - $ 'Flerovium', 'Moscovium', 'Livermorium', 'Tennessine', - $ 'Oganesson'/