LCPQ
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DEHam
mirror of https://github.com/LCPQ/DEHam
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81 Commits 1 Branch 0 Tags 568 KiB
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30 Commits

Author SHA1 Message Date
vijay gopal chilkuri 9a0c3935fa Added warning for when the number of extradiagonal terms exceeds the max value. 2020-03-17 10:44:50 +01:00
v1j4y 892d5b4584 Added missing mpiid provider. 2020-03-16 14:26:14 +01:00
v1j4y aec246a7c9 Added some improvements to printing by adding mpiid. Printing is now done only by the master. 2020-03-16 14:00:26 +01:00
vijay gopal chilkuri 20390f5ad5 Fixed issues with OSX and int to real conversion (nt1 and nt2) now compiles and runs on osx. Added two examples 2020-03-05 15:25:26 +01:00
vijay gopal chilkuri c8e6e61603 many new features: 
1. added wf printing support
2. fixed problem with factorial calculation
 2018-01-29 16:21:56 +01:00
vijay gopal chilkuri aeabef5ded looks like now it works for natom > 16 2018-01-29 00:10:47 +01:00
vijay gopal chilkuri 2262d8dce6 removed ntot from read2 2018-01-28 18:44:56 +01:00
vijay gopal chilkuri 900765665f now calculates ntot automatically 2018-01-28 18:41:28 +01:00
vijay gopal chilkuri 9ebcefaa84 now s2 is correct and everything looks good 2018-01-28 12:20:24 +01:00
vijay gopal chilkuri 55e106f53d now compiles but bug in the calculation of s2 2018-01-28 11:16:22 +01:00
vijay gopal chilkuri 62dba9a3c5 now limit the hole movement by giving range 2018-01-28 11:05:08 +01:00
vijay gopal chilkuri 3278aabfeb updating code to the current local version, it might not compile atm. 
Many new features added:
1. getting S2 values
2. possibility of setting position of hole
3. possibility of setting Sbox
4. three Sbox definitions at once
5. Doing only FAM1 or the full set of states
6. efficiency improvements
 2018-01-27 12:41:48 +01:00
vijay gopal chilkuri 934b7494e0 looks like its working with 1 proc 2016-12-21 19:09:11 +01:00
vijay gopal chilkuri 04acb8af41 working on density matrix 2016-12-21 18:43:41 +01:00
vijay gopal chilkuri 86b4621ea9 printing energies and s2 together 2016-12-21 17:49:39 +01:00
vijay gopal chilkuri 260daba4b2 removed redundant printing 2016-12-21 17:42:56 +01:00
vijay gopal chilkuri 9a7a10c37e now S2 is working 2016-12-21 17:41:39 +01:00
vijay gopal chilkuri 4d6525ecf7 still working on the bug 2016-12-21 14:40:34 +01:00
vijay gopal chilkuri 98dfbf4071 add S2 functionality but looks like theres a bug 2016-12-21 14:21:38 +01:00
vijay gopal chilkuri 9b3570c1ba now gets the determinant for a given adress 2016-12-21 13:59:01 +01:00
vijay gopal chilkuri 25451a4c9b add error checking 2016-12-21 13:33:13 +01:00
vijay gopal chilkuri 146030b8b9 now gets the determinant for a given adress 2016-12-21 13:08:15 +01:00
vijay gopal chilkuri 42ceea2ae9 now reads local values of eigenvector 2016-12-21 12:17:40 +01:00
vijay gopal chilkuri 39996be82e add error checking 2016-12-21 11:56:39 +01:00
vijay gopal chilkuri 5185407a4c values instead 2016-12-21 11:55:04 +01:00
vijay gopal chilkuri 2ca11527b5 add header to manipulate vectors 2016-12-21 11:54:14 +01:00
vijay gopal chilkuri 098f2bbdec trying to read array elements 2016-12-21 11:53:13 +01:00
vijay gopal chilkuri 85b10c2f62 added calculation of norm of resulting eigenvector 2016-12-21 11:41:15 +01:00
v1j4y ee3afdd71e modified makefile to seperate into bin and lib dirs also now added neigenvalues option 2016-12-20 16:02:23 +01:00
vijay gopal chilkuri 8e909ea5d6 moved all files to src 2016-12-19 23:34:17 +01:00