Lines Matching refs:rxyz
82 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: rxyz local
117 ALLOCATE (rxyz(3, natom))
121 rxyz(:, i) = particle_set(i)%r(:)*angstrom
124 CALL eip_bazant_silicon(nat=natom, alat=abc*angstrom, rxyz0=rxyz, &
160 DEALLOCATE (rxyz)
248 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: rxyz local
283 ALLOCATE (rxyz(3, natom))
287 rxyz(:, i) = particle_set(i)%r(:)*angstrom
290 CALL eip_lenosky_silicon(nat=natom, alat=abc*angstrom, rxyz0=rxyz, &
326 DEALLOCATE (rxyz)
629 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: rxyz local
746 ALLOCATE (rxyz(3, nn), lay(nn))
749 rxyz(1, iat) = rxyz0(1, iat)
750 rxyz(2, iat) = rxyz0(2, iat)
751 rxyz(3, iat) = rxyz0(3, iat)
766 rxyz(1, il) = rxyz(1, i)
767 rxyz(2, il) = rxyz(2, i)
768 rxyz(3, il) = rxyz(3, i) + alat(3)
779 rxyz(1, il) = rxyz(1, i)
780 rxyz(2, il) = rxyz(2, i)
781 rxyz(3, il) = rxyz(3, i) - alat(3)
799 rxyz(1, il) = rxyz(1, i) + alat(1)
800 rxyz(2, il) = rxyz(2, i)
801 rxyz(3, il) = rxyz(3, i)
812 rxyz(1, il) = rxyz(1, i) - alat(1)
813 rxyz(2, il) = rxyz(2, i)
814 rxyz(3, il) = rxyz(3, i)
832 rxyz(1, il) = rxyz(1, i)
833 rxyz(2, il) = rxyz(2, i) + alat(2)
834 rxyz(3, il) = rxyz(3, i)
845 rxyz(1, il) = rxyz(1, i)
846 rxyz(2, il) = rxyz(2, i) - alat(2)
847 rxyz(3, il) = rxyz(3, i)
864 rxyz(1, il) = rxyz(1, i)
865 rxyz(2, il) = rxyz(2, i) + alat(2)
866 rxyz(3, il) = rxyz(3, i) + alat(3)
877 rxyz(1, il) = rxyz(1, i)
878 rxyz(2, il) = rxyz(2, i) + alat(2)
879 rxyz(3, il) = rxyz(3, i) - alat(3)
890 rxyz(1, il) = rxyz(1, i)
891 rxyz(2, il) = rxyz(2, i) - alat(2)
892 rxyz(3, il) = rxyz(3, i) + alat(3)
903 rxyz(1, il) = rxyz(1, i)
904 rxyz(2, il) = rxyz(2, i) - alat(2)
905 rxyz(3, il) = rxyz(3, i) - alat(3)
921 rxyz(1, il) = rxyz(1, i) + alat(1)
922 rxyz(2, il) = rxyz(2, i)
923 rxyz(3, il) = rxyz(3, i) + alat(3)
934 rxyz(1, il) = rxyz(1, i) + alat(1)
935 rxyz(2, il) = rxyz(2, i)
936 rxyz(3, il) = rxyz(3, i) - alat(3)
947 rxyz(1, il) = rxyz(1, i) - alat(1)
948 rxyz(2, il) = rxyz(2, i)
949 rxyz(3, il) = rxyz(3, i) + alat(3)
960 rxyz(1, il) = rxyz(1, i) - alat(1)
961 rxyz(2, il) = rxyz(2, i)
962 rxyz(3, il) = rxyz(3, i) - alat(3)
978 rxyz(1, il) = rxyz(1, i) + alat(1)
979 rxyz(2, il) = rxyz(2, i) + alat(2)
980 rxyz(3, il) = rxyz(3, i)
991 rxyz(1, il) = rxyz(1, i) - alat(1)
992 rxyz(2, il) = rxyz(2, i) + alat(2)
993 rxyz(3, il) = rxyz(3, i)
1004 rxyz(1, il) = rxyz(1, i) + alat(1)
1005 rxyz(2, il) = rxyz(2, i) - alat(2)
1006 rxyz(3, il) = rxyz(3, i)
1017 rxyz(1, il) = rxyz(1, i) - alat(1)
1018 rxyz(2, il) = rxyz(2, i) - alat(2)
1019 rxyz(3, il) = rxyz(3, i)
1033 rxyz(1, il) = rxyz(1, i) + alat(1)
1034 rxyz(2, il) = rxyz(2, i) + alat(2)
1035 rxyz(3, il) = rxyz(3, i) + alat(3)
1046 rxyz(1, il) = rxyz(1, i) - alat(1)
1047 rxyz(2, il) = rxyz(2, i) + alat(2)
1048 rxyz(3, il) = rxyz(3, i) + alat(3)
1059 rxyz(1, il) = rxyz(1, i) + alat(1)
1060 rxyz(2, il) = rxyz(2, i) - alat(2)
1061 rxyz(3, il) = rxyz(3, i) + alat(3)
1072 rxyz(1, il) = rxyz(1, i) - alat(1)
1073 rxyz(2, il) = rxyz(2, i) - alat(2)
1074 rxyz(3, il) = rxyz(3, i) + alat(3)
1085 rxyz(1, il) = rxyz(1, i) + alat(1)
1086 rxyz(2, il) = rxyz(2, i) + alat(2)
1087 rxyz(3, il) = rxyz(3, i) - alat(3)
1098 rxyz(1, il) = rxyz(1, i) - alat(1)
1099 rxyz(2, il) = rxyz(2, i) + alat(2)
1100 rxyz(3, il) = rxyz(3, i) - alat(3)
1111 rxyz(1, il) = rxyz(1, i) + alat(1)
1112 rxyz(2, il) = rxyz(2, i) - alat(2)
1113 rxyz(3, il) = rxyz(3, i) - alat(3)
1124 rxyz(1, il) = rxyz(1, i) - alat(1)
1125 rxyz(2, il) = rxyz(2, i) - alat(2)
1126 rxyz(3, il) = rxyz(3, i) - alat(3)
1161 rxyz, icell, lstb(iam*myspace + 1), lay, &
1270 DEALLOCATE (rxyz, icell, lay, lsta, lstb, rel)
1715 rxyz, icell, lstb, lay, rel, cut2, indlst) argument
1720 REAL(KIND=dp) :: rxyz local
1725 DIMENSION rxyz(3, nn), lay(nn), icell(0:ncx, -1:ll1, -1:ll2, -1:ll3), &
1737 xrel = rxyz(1, iat) - rxyz(1, jat)
1738 yrel = rxyz(2, iat) - rxyz(2, jat)
1739 zrel = rxyz(3, iat) - rxyz(3, jat)
1794 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: rxyz local
1911 ALLOCATE (rxyz(3, nn), lay(nn))
1914 rxyz(1, iat) = rxyz0(1, iat)
1915 rxyz(2, iat) = rxyz0(2, iat)
1916 rxyz(3, iat) = rxyz0(3, iat)
1931 rxyz(1, il) = rxyz(1, i)
1932 rxyz(2, il) = rxyz(2, i)
1933 rxyz(3, il) = rxyz(3, i) + alat(3)
1944 rxyz(1, il) = rxyz(1, i)
1945 rxyz(2, il) = rxyz(2, i)
1946 rxyz(3, il) = rxyz(3, i) - alat(3)
1964 rxyz(1, il) = rxyz(1, i) + alat(1)
1965 rxyz(2, il) = rxyz(2, i)
1966 rxyz(3, il) = rxyz(3, i)
1977 rxyz(1, il) = rxyz(1, i) - alat(1)
1978 rxyz(2, il) = rxyz(2, i)
1979 rxyz(3, il) = rxyz(3, i)
1997 rxyz(1, il) = rxyz(1, i)
1998 rxyz(2, il) = rxyz(2, i) + alat(2)
1999 rxyz(3, il) = rxyz(3, i)
2010 rxyz(1, il) = rxyz(1, i)
2011 rxyz(2, il) = rxyz(2, i) - alat(2)
2012 rxyz(3, il) = rxyz(3, i)
2029 rxyz(1, il) = rxyz(1, i)
2030 rxyz(2, il) = rxyz(2, i) + alat(2)
2031 rxyz(3, il) = rxyz(3, i) + alat(3)
2042 rxyz(1, il) = rxyz(1, i)
2043 rxyz(2, il) = rxyz(2, i) + alat(2)
2044 rxyz(3, il) = rxyz(3, i) - alat(3)
2055 rxyz(1, il) = rxyz(1, i)
2056 rxyz(2, il) = rxyz(2, i) - alat(2)
2057 rxyz(3, il) = rxyz(3, i) + alat(3)
2068 rxyz(1, il) = rxyz(1, i)
2069 rxyz(2, il) = rxyz(2, i) - alat(2)
2070 rxyz(3, il) = rxyz(3, i) - alat(3)
2086 rxyz(1, il) = rxyz(1, i) + alat(1)
2087 rxyz(2, il) = rxyz(2, i)
2088 rxyz(3, il) = rxyz(3, i) + alat(3)
2099 rxyz(1, il) = rxyz(1, i) + alat(1)
2100 rxyz(2, il) = rxyz(2, i)
2101 rxyz(3, il) = rxyz(3, i) - alat(3)
2112 rxyz(1, il) = rxyz(1, i) - alat(1)
2113 rxyz(2, il) = rxyz(2, i)
2114 rxyz(3, il) = rxyz(3, i) + alat(3)
2125 rxyz(1, il) = rxyz(1, i) - alat(1)
2126 rxyz(2, il) = rxyz(2, i)
2127 rxyz(3, il) = rxyz(3, i) - alat(3)
2143 rxyz(1, il) = rxyz(1, i) + alat(1)
2144 rxyz(2, il) = rxyz(2, i) + alat(2)
2145 rxyz(3, il) = rxyz(3, i)
2156 rxyz(1, il) = rxyz(1, i) - alat(1)
2157 rxyz(2, il) = rxyz(2, i) + alat(2)
2158 rxyz(3, il) = rxyz(3, i)
2169 rxyz(1, il) = rxyz(1, i) + alat(1)
2170 rxyz(2, il) = rxyz(2, i) - alat(2)
2171 rxyz(3, il) = rxyz(3, i)
2182 rxyz(1, il) = rxyz(1, i) - alat(1)
2183 rxyz(2, il) = rxyz(2, i) - alat(2)
2184 rxyz(3, il) = rxyz(3, i)
2198 rxyz(1, il) = rxyz(1, i) + alat(1)
2199 rxyz(2, il) = rxyz(2, i) + alat(2)
2200 rxyz(3, il) = rxyz(3, i) + alat(3)
2211 rxyz(1, il) = rxyz(1, i) - alat(1)
2212 rxyz(2, il) = rxyz(2, i) + alat(2)
2213 rxyz(3, il) = rxyz(3, i) + alat(3)
2224 rxyz(1, il) = rxyz(1, i) + alat(1)
2225 rxyz(2, il) = rxyz(2, i) - alat(2)
2226 rxyz(3, il) = rxyz(3, i) + alat(3)
2237 rxyz(1, il) = rxyz(1, i) - alat(1)
2238 rxyz(2, il) = rxyz(2, i) - alat(2)
2239 rxyz(3, il) = rxyz(3, i) + alat(3)
2250 rxyz(1, il) = rxyz(1, i) + alat(1)
2251 rxyz(2, il) = rxyz(2, i) + alat(2)
2252 rxyz(3, il) = rxyz(3, i) - alat(3)
2263 rxyz(1, il) = rxyz(1, i) - alat(1)
2264 rxyz(2, il) = rxyz(2, i) + alat(2)
2265 rxyz(3, il) = rxyz(3, i) - alat(3)
2276 rxyz(1, il) = rxyz(1, i) + alat(1)
2277 rxyz(2, il) = rxyz(2, i) - alat(2)
2278 rxyz(3, il) = rxyz(3, i) - alat(3)
2289 rxyz(1, il) = rxyz(1, i) - alat(1)
2290 rxyz(2, il) = rxyz(2, i) - alat(2)
2291 rxyz(3, il) = rxyz(3, i) - alat(3)
2326 rxyz, icell, lstb(iam*myspace + 1), lay, &
2426 DEALLOCATE (rxyz, icell, lay, lsta, lstb, rel)
2905 rxyz, icell, lstb, lay, rel, cut2, indlst) argument
2910 REAL(KIND=dp) :: rxyz local
2915 DIMENSION rxyz(3, nn), lay(nn), icell(0:ncx, -1:ll1, -1:ll2, -1:ll3), &
2927 xrel = rxyz(1, iat) - rxyz(1, jat)
2928 yrel = rxyz(2, iat) - rxyz(2, jat)
2929 zrel = rxyz(3, iat) - rxyz(3, jat)