LCPQ/DEHam
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81 Commits 1 Branch 0 Tags 568 KiB
master
Commit Graph

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