10
0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-04 05:03:54 +01:00

Added Trouiller-Martins Ag and Au pseudos

This commit is contained in:
Anthony Scemama 2016-07-04 18:26:08 +02:00
parent 1157e22fab
commit 1aeaa392bb
3 changed files with 56 additions and 3 deletions

32
data/pseudo/tm Normal file
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@ -0,0 +1,32 @@
Ag GEN 36 2
4
11.074 1 1.712
-166.201 2 1.391
255.676 2 1.194
-91.757 2 1.033
3
11.074 1 0.897
-22.6472 2 1.226
16.8557 2 0.9789
4
9.524 1 12.668
227.659 2 1.662
-363.576 2 1.4
150.286 2 1.205
Au GEN 68 2
4
10.881 1 2.286
-97.386 2 1.088
270.134 2 1.267
-171.733 2 1.499
3
10.721 1 1.38
-63.222 2 1.111
60.634 2 0.987
4
9.383 1 11.
225.822 2 1.66
286.233 2 1.342
-497.561 2 1.437

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@ -780,6 +780,27 @@ Ar GEN 10 2
-1386.79918148 2 4.23753203 -1386.79918148 2 4.23753203
1350.57102634 2 6.12344921 1350.57102634 2 6.12344921
Ag GEN 36 2
6
11.00000000 1 7.02317516
178.71479273 2 1.36779344
-206.54166000 2 1.85990342
92.80009949 2 2.70385827
-91.80009949 2 1.21149868
77.25492677 3 2.46247055
6
-19159.46923372 2 2.56205947
19178.09022506 2 3.28075183
-19956.12207989 2 3.86486918
12405.48540805 2 2.42437953
-8569.95659418 2 5.14643113
16121.59197935 2 4.79642660
6
-1054.66284551 2 1.92427691
1072.38275494 2 1.94184452
-1.15533162 2 27.95704514
88.48945385 2 1.25545336
-0.36033231 2 10.04954095
-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)
perror("Error opening mmap file for reading"); perror("Error opening mmap file for reading");
exit(EXIT_FAILURE); exit(EXIT_FAILURE);
} }
map = mmap(0, bytes, PROT_READ, MAP_SHARED, fd, 0); map = mmap(NULL, bytes, PROT_READ, MAP_SHARED, fd, 0);
} }
else else
{ {
@ -49,7 +49,7 @@ void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only)
exit(EXIT_FAILURE); exit(EXIT_FAILURE);
} }
map = mmap(0, bytes, PROT_READ | PROT_WRITE, MAP_SHARED, fd, 0); map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED, fd, 0);
} }
if (map == MAP_FAILED) { if (map == MAP_FAILED) {