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https://github.com/LCPQ/quantum_package
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Added Trouiller-Martins Ag and Au pseudos
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parent
1157e22fab
commit
1aeaa392bb
32
data/pseudo/tm
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32
data/pseudo/tm
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@ -0,0 +1,32 @@
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Ag GEN 36 2
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4
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11.074 1 1.712
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-166.201 2 1.391
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255.676 2 1.194
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-91.757 2 1.033
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3
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11.074 1 0.897
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-22.6472 2 1.226
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16.8557 2 0.9789
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4
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9.524 1 12.668
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227.659 2 1.662
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-363.576 2 1.4
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150.286 2 1.205
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Au GEN 68 2
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4
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10.881 1 2.286
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-97.386 2 1.088
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270.134 2 1.267
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-171.733 2 1.499
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3
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10.721 1 1.38
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-63.222 2 1.111
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60.634 2 0.987
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4
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9.383 1 11.
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225.822 2 1.66
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286.233 2 1.342
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-497.561 2 1.437
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@ -780,6 +780,27 @@ Ar GEN 10 2
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-1386.79918148 2 4.23753203
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-1386.79918148 2 4.23753203
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1350.57102634 2 6.12344921
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1350.57102634 2 6.12344921
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Ag GEN 36 2
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6
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11.00000000 1 7.02317516
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178.71479273 2 1.36779344
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-206.54166000 2 1.85990342
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92.80009949 2 2.70385827
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-91.80009949 2 1.21149868
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77.25492677 3 2.46247055
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6
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-19159.46923372 2 2.56205947
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19178.09022506 2 3.28075183
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-19956.12207989 2 3.86486918
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12405.48540805 2 2.42437953
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-8569.95659418 2 5.14643113
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16121.59197935 2 4.79642660
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6
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-1054.66284551 2 1.92427691
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1072.38275494 2 1.94184452
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-1.15533162 2 27.95704514
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88.48945385 2 1.25545336
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-0.36033231 2 10.04954095
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-85.97371403 2 1.49011553
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@ -22,7 +22,7 @@ void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only)
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perror("Error opening mmap file for reading");
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perror("Error opening mmap file for reading");
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exit(EXIT_FAILURE);
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exit(EXIT_FAILURE);
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}
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}
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map = mmap(0, bytes, PROT_READ, MAP_SHARED, fd, 0);
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map = mmap(NULL, bytes, PROT_READ, MAP_SHARED, fd, 0);
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}
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}
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else
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else
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{
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{
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@ -49,7 +49,7 @@ void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only)
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exit(EXIT_FAILURE);
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exit(EXIT_FAILURE);
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}
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}
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map = mmap(0, bytes, PROT_READ | PROT_WRITE, MAP_SHARED, fd, 0);
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map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED, fd, 0);
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}
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}
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if (map == MAP_FAILED) {
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if (map == MAP_FAILED) {
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