------------------------------------------------------------------------ r253 | lambert | 2010-11-24 11:15:00 +0000 (Wed, 24 Nov 2010) | 1 line Ran a reasonable job in modeldielectric and 1ev Energy sampling now need to repeat calculation in parallel on kittel. ------------------------------------------------------------------------ r169 | giustino | 2009-09-23 16:25:21 +0100 (Wed, 23 Sep 2009) | 1 line Deleted some useless bin files ------------------------------------------------------------------------ r158 | giustino | 2009-09-19 17:19:31 +0100 (Sat, 19 Sep 2009) | 1 line Just added some tests of branches/modeleps to repo ------------------------------------------------------------------------ r153 | giustino | 2009-09-16 11:05:25 +0100 (Wed, 16 Sep 2009) | 1 line Successful test of calculation usinf G*(W-V) + G^N*v - simplified coulomb and green ------------------------------------------------------------------------ r149 | giustino | 2009-09-14 10:08:27 +0100 (Mon, 14 Sep 2009) | 1 line Successful run on branches/modeles - plots for ReSigma and SpecFun added. Now looking at asymptotic behavior of self-energy ------------------------------------------------------------------------ r146 | giustino | 2009-09-12 16:14:58 +0100 (Sat, 12 Sep 2009) | 1 line Created branch modeleps to test gross features of sigma ------------------------------------------------------------------------ r145 | giustino | 2009-09-03 10:34:10 +0100 (Thu, 03 Sep 2009) | 1 line Added a note about conventions in sigma_matel.f90 ------------------------------------------------------------------------ r144 | giustino | 2009-09-02 17:34:21 +0100 (Wed, 02 Sep 2009) | 1 line Removed exponential infinitesimal in GW frequency integration - tested integration ------------------------------------------------------------------------ r143 | giustino | 2009-09-02 16:36:39 +0100 (Wed, 02 Sep 2009) | 1 line Clarified notation in sigma_matel ------------------------------------------------------------------------ r142 | giustino | 2009-09-02 16:13:48 +0100 (Wed, 02 Sep 2009) | 1 line Tested FFT for sigma and added test file ------------------------------------------------------------------------ r141 | giustino | 2009-09-02 15:39:57 +0100 (Wed, 02 Sep 2009) | 1 line added test files for 6d-fft ------------------------------------------------------------------------ r140 | giustino | 2009-09-02 15:38:30 +0100 (Wed, 02 Sep 2009) | 1 line Fixed some problems and tested fft G->r for W and G in gwhs.f90 - now it follows the convention of teh theory paper ------------------------------------------------------------------------ r139 | giustino | 2009-09-02 10:53:25 +0100 (Wed, 02 Sep 2009) | 1 line Added convention for FFT transform ------------------------------------------------------------------------ r138 | giustino | 2009-08-29 13:39:25 +0100 (Sat, 29 Aug 2009) | 1 line speed up in green_linsys.f90-expansion for tests ------------------------------------------------------------------------ r137 | giustino | 2009-08-29 13:25:58 +0100 (Sat, 29 Aug 2009) | 1 line Added green_linsys.f90-expansion for quick testing using sum over empty states - in the case of silicon it is much faster than linear response if we do not use multishift - even though the scaling is worse ------------------------------------------------------------------------ r136 | giustino | 2009-08-28 16:47:50 +0100 (Fri, 28 Aug 2009) | 1 line Added model eps coulomb subs for testing - fixed makefiel for ifort with option -assume byterecl ------------------------------------------------------------------------ r135 | giustino | 2009-08-28 16:14:40 +0100 (Fri, 28 Aug 2009) | 1 line Moved generation of frequency bins higher up in gwhs ------------------------------------------------------------------------ r134 | giustino | 2009-08-28 16:13:37 +0100 (Fri, 28 Aug 2009) | 1 line Small update to sigma_matel: now take the trace of Sigma over degenerate manifolds ------------------------------------------------------------------------ r133 | giustino | 2009-08-27 16:39:10 +0100 (Thu, 27 Aug 2009) | 1 line Manual fix in pade.f90, the original procedure becomes unstable when the function to be approximated is a plasmon-pole. ------------------------------------------------------------------------ r132 | giustino | 2009-08-19 15:56:48 +0100 (Wed, 19 Aug 2009) | 1 line A number of bug fixed on HAL - the program now completes smoothly the execution on 51 procs. Fixed NaN problems associated with the symmetrized diel matrix. Fixed omega factors in FFTs of G and W. Need to test again on hbar. ------------------------------------------------------------------------ r131 | giustino | 2009-08-18 16:30:29 +0100 (Tue, 18 Aug 2009) | 1 line Updated paper - removed wannier stuff, that was plain wrong ------------------------------------------------------------------------ r130 | giustino | 2009-08-12 17:29:40 +0100 (Wed, 12 Aug 2009) | 1 line Update to paper - Wannier theory ------------------------------------------------------------------------ r129 | giustino | 2009-08-11 12:04:13 +0100 (Tue, 11 Aug 2009) | 1 line Added modification of ncpp.f sub in fhi98pp to set the pseudo equal to the s pseudo. ------------------------------------------------------------------------ r128 | giustino | 2009-08-11 12:03:19 +0100 (Tue, 11 Aug 2009) | 1 line Added tests for generating local (ab-initio) Si pseudo. ------------------------------------------------------------------------ r127 | giustino | 2009-08-08 14:14:31 +0100 (Sat, 08 Aug 2009) | 1 line makefile for redqueen - gives output identical to slater ------------------------------------------------------------------------ r126 | giustino | 2009-08-08 14:13:53 +0100 (Sat, 08 Aug 2009) | 1 line job script for redqueen - some fixes still needed ------------------------------------------------------------------------ r125 | giustino | 2009-08-07 16:27:42 +0100 (Fri, 07 Aug 2009) | 1 line Removed timing from coulomb_q0G0 - source of problems in parallel... ------------------------------------------------------------------------ r124 | giustino | 2009-08-07 13:30:29 +0100 (Fri, 07 Aug 2009) | 1 line Yet a few small changes ------------------------------------------------------------------------ r123 | giustino | 2009-08-07 12:33:48 +0100 (Fri, 07 Aug 2009) | 1 line Minor modifs to code - ready for parallel test of full calculation ------------------------------------------------------------------------ r122 | giustino | 2009-08-07 11:50:54 +0100 (Fri, 07 Aug 2009) | 1 line Added timing routines; artificially reduced loops to test execution in parallel ------------------------------------------------------------------------ r121 | giustino | 2009-08-07 10:42:09 +0100 (Fri, 07 Aug 2009) | 1 line dumb change in gwhs.f90 ------------------------------------------------------------------------ r120 | giustino | 2009-08-07 10:41:26 +0100 (Fri, 07 Aug 2009) | 1 line rewritten sigma_matel - in the previous commit it was not added to the list of files ------------------------------------------------------------------------ r119 | giustino | 2009-08-06 19:32:30 +0100 (Thu, 06 Aug 2009) | 1 line Added diagonal matrix elements of the self-energy - need to be tested ------------------------------------------------------------------------ r118 | giustino | 2009-08-06 16:51:41 +0100 (Thu, 06 Aug 2009) | 1 line Minor modifs, tested reading of imfreq.dat in parallel ------------------------------------------------------------------------ r117 | giustino | 2009-08-06 16:36:58 +0100 (Thu, 06 Aug 2009) | 1 line Added double grid for Pade; cleanup of parameters.f90; added one examples file ------------------------------------------------------------------------ r116 | giustino | 2009-08-06 11:30:49 +0100 (Thu, 06 Aug 2009) | 1 line Added Spencer/Alavi truncation into paper ------------------------------------------------------------------------ r115 | giustino | 2009-08-06 10:59:19 +0100 (Thu, 06 Aug 2009) | 1 line Added Spencer/Alavi truncation ------------------------------------------------------------------------ r114 | giustino | 2009-08-05 17:34:10 +0100 (Wed, 05 Aug 2009) | 1 line Small fix for the serial case ------------------------------------------------------------------------ r113 | giustino | 2009-08-05 17:32:13 +0100 (Wed, 05 Aug 2009) | 1 line Coulomb + Green now working together - ready for a full calculation ------------------------------------------------------------------------ r112 | giustino | 2009-08-05 11:47:17 +0100 (Wed, 05 Aug 2009) | 1 line Merged branches/green_linsys to trunk ------------------------------------------------------------------------ r109 | giustino | 2009-07-17 17:52:09 +0100 (Fri, 17 Jul 2009) | 1 line Important update to paper: split G into G^N + G^A. This is related to COH+SEX. ------------------------------------------------------------------------ r107 | giustino | 2009-07-17 11:44:42 +0100 (Fri, 17 Jul 2009) | 1 line Updates to paper - more leegant theory of Green. ------------------------------------------------------------------------ r106 | giustino | 2009-07-16 15:43:41 +0100 (Thu, 16 Jul 2009) | 1 line Paper - corrected volume factor in Green function. ------------------------------------------------------------------------ r104 | giustino | 2009-07-16 15:17:26 +0100 (Thu, 16 Jul 2009) | 1 line Finalized theory of Green's function - consistent with the code. ------------------------------------------------------------------------ r103 | giustino | 2009-07-16 13:08:15 +0100 (Thu, 16 Jul 2009) | 1 line Green function in paper. ------------------------------------------------------------------------ r98 | giustino | 2009-07-15 11:33:15 +0100 (Wed, 15 Jul 2009) | 1 line Merged branches/solve_linter_new/src to trunk/src. Now Coulomb interaction is ready apart from the Spencer/Alavi trick. ------------------------------------------------------------------------ r97 | giustino | 2009-07-14 19:03:27 +0100 (Tue, 14 Jul 2009) | 1 line Updates to paper. ------------------------------------------------------------------------ r96 | giustino | 2009-07-14 18:23:21 +0100 (Tue, 14 Jul 2009) | 1 line Paper revised. Added notes.tex with all the equations. ------------------------------------------------------------------------ r95 | giustino | 2009-07-13 17:22:40 +0100 (Mon, 13 Jul 2009) | 1 line Updates to paper. ------------------------------------------------------------------------ r94 | giustino | 2009-07-11 20:55:56 +0100 (Sat, 11 Jul 2009) | 1 line Moved gwhs.tex to gwhs.ver2.tex - I keep the old as personal notes and clean up the new one ------------------------------------------------------------------------ r93 | giustino | 2009-07-11 20:54:59 +0100 (Sat, 11 Jul 2009) | 1 line Clarified FFT aspects in the paper. Now ready to finalize Coulomb part ------------------------------------------------------------------------ r91 | giustino | 2009-07-11 18:19:23 +0100 (Sat, 11 Jul 2009) | 1 line Again updates to the paper. ------------------------------------------------------------------------ r90 | giustino | 2009-07-11 18:17:44 +0100 (Sat, 11 Jul 2009) | 1 line Again updates to the paper. Fixing the convention on the Fourier transforms. ------------------------------------------------------------------------ r88 | giustino | 2009-07-11 13:19:38 +0100 (Sat, 11 Jul 2009) | 1 line Coulomb theory finalized - I need to rewrite the paper with a more compact notation. ------------------------------------------------------------------------ r85 | giustino | 2009-07-10 17:26:50 +0100 (Fri, 10 Jul 2009) | 1 line Theory paper again. ------------------------------------------------------------------------ r84 | giustino | 2009-07-10 17:01:30 +0100 (Fri, 10 Jul 2009) | 1 line Major updates to the theory of W. ------------------------------------------------------------------------ r83 | giustino | 2009-07-09 19:05:20 +0100 (Thu, 09 Jul 2009) | 1 line Major upgrade to theory in paper. This thing is so fucking hard. ------------------------------------------------------------------------ r79 | giustino | 2009-07-08 16:02:50 +0100 (Wed, 08 Jul 2009) | 1 line Further updates to paper. ------------------------------------------------------------------------ r78 | giustino | 2009-07-08 15:45:57 +0100 (Wed, 08 Jul 2009) | 1 line Important updates to the theory paper - screened Coulomb interaction in G-space ------------------------------------------------------------------------ r77 | giustino | 2009-07-08 11:37:52 +0100 (Wed, 08 Jul 2009) | 1 line Importan updates to paper - new formulas to be implemented in the code (Coulomb part). ------------------------------------------------------------------------ r76 | giustino | 2009-07-07 17:33:00 +0100 (Tue, 07 Jul 2009) | 1 line Small updates to paper ------------------------------------------------------------------------ r75 | giustino | 2009-07-07 14:38:03 +0100 (Tue, 07 Jul 2009) | 1 line Updates to trunk/Doc/paper. Some equations for the linear system have changed - need to check the code. ------------------------------------------------------------------------ r74 | giustino | 2009-07-06 16:41:25 +0100 (Mon, 06 Jul 2009) | 1 line updates to paper. ------------------------------------------------------------------------ r73 | giustino | 2009-07-06 13:06:01 +0100 (Mon, 06 Jul 2009) | 1 line Updates to the paper. ------------------------------------------------------------------------ r72 | giustino | 2009-07-04 18:56:53 +0100 (Sat, 04 Jul 2009) | 1 line Updates to the paper. ------------------------------------------------------------------------ r71 | giustino | 2009-07-04 10:54:16 +0100 (Sat, 04 Jul 2009) | 1 line Added trunk/examples/multipole where I tested teh performance of the multi-pole analytic continuation from imaginary to real axis. ------------------------------------------------------------------------ r70 | giustino | 2009-07-03 16:29:28 +0100 (Fri, 03 Jul 2009) | 1 line Updates in trunk/Doc/paper ------------------------------------------------------------------------ r69 | giustino | 2009-07-02 19:05:02 +0100 (Thu, 02 Jul 2009) | 1 line Added small bit on Pade in Doc/paper/gwhs.tex ------------------------------------------------------------------------ r68 | giustino | 2009-07-01 18:21:03 +0100 (Wed, 01 Jul 2009) | 1 line small updates to gwhs paper ------------------------------------------------------------------------ r67 | giustino | 2009-06-30 19:01:14 +0100 (Tue, 30 Jun 2009) | 1 line Added trunk/Doc/paper - begin writeup of the paper. I still need to put together G and W, but I am fairly confident that I got W working properly and I did every conceiveable optimization on it. ------------------------------------------------------------------------ r66 | giustino | 2009-06-30 16:35:13 +0100 (Tue, 30 Jun 2009) | 1 line Stopping development of branches/smallcutoff: the conclusion is that it is not worth trying to reduce the cutoff. This is discussed in Doc/README.smallcutoff. ------------------------------------------------------------------------ r64 | giustino | 2009-06-29 17:13:19 +0100 (Mon, 29 Jun 2009) | 1 line Merged branches/pade into trunk/. Now we have the Coulomb calculation along the imaginary axis + analitycal continuation to real axis. Tested and working properly. Very smooth convergence for different q,G,w. In general, the larger the w (on the imaginar axis), the smoother (faster) the convergence. Therefore, using the imaginary axis calculation, the worst case in terms of convergence remains the static calculation. ------------------------------------------------------------------------ r58 | giustino | 2009-06-22 14:07:10 +0100 (Mon, 22 Jun 2009) | 1 line Added pade.f90 subroutines ------------------------------------------------------------------------ r56 | giustino | 2009-06-18 17:38:28 +0100 (Thu, 18 Jun 2009) | 1 line Added plots of -estimated- condition number and number of comp-BiCG iterations as a function of omega. The singularities corresponding to E_c-E_v = |w| are smoothened out by using a larger imaginary component eta ------------------------------------------------------------------------ r55 | giustino | 2009-06-18 12:25:37 +0100 (Thu, 18 Jun 2009) | 1 line Number of nscf iterations as a function of frequency - plot ------------------------------------------------------------------------ r47 | giustino | 2009-06-10 09:42:31 +0100 (Wed, 10 Jun 2009) | 1 line minor modifs ------------------------------------------------------------------------ r45 | giustino | 2009-06-09 17:39:49 +0100 (Tue, 09 Jun 2009) | 1 line Merge branches/scfsolve r29:r44 into trunk (except example job scripts on machines) ------------------------------------------------------------------------ r37 | giustino | 2009-06-02 17:55:03 +0100 (Tue, 02 Jun 2009) | 1 line figure showing advantage of preconditioning in Doc ------------------------------------------------------------------------ r35 | giustino | 2009-05-31 15:25:46 +0100 (Sun, 31 May 2009) | 1 line comment to remember that the code blows up in pople ------------------------------------------------------------------------ r34 | giustino | 2009-05-31 14:52:41 +0100 (Sun, 31 May 2009) | 1 line fixed jobtest.hbar in trunk/examples; now trunk/src reproduces output.reference.gwhs-0.4.8.hbar.parallel ------------------------------------------------------------------------ r33 | giustino | 2009-05-31 14:17:57 +0100 (Sun, 31 May 2009) | 1 line fixed a typo; now the trunk/src reproduces the reference output for slater ------------------------------------------------------------------------ r32 | giustino | 2009-05-31 14:02:33 +0100 (Sun, 31 May 2009) | 1 line parameters in trunk/src fixed to reproduce the reference output for x61 ------------------------------------------------------------------------ r31 | giustino | 2009-05-31 13:01:06 +0100 (Sun, 31 May 2009) | 1 line created bin/ in trunk/ ------------------------------------------------------------------------ r30 | giustino | 2009-05-31 12:39:34 +0100 (Sun, 31 May 2009) | 1 line removing unnecessary files from trunk/src ------------------------------------------------------------------------ r28 | giustino | 2009-05-31 12:31:22 +0100 (Sun, 31 May 2009) | 1 line test jobs for slater and pople in trunk ------------------------------------------------------------------------ r21 | giustino | 2009-05-29 11:00:15 +0100 (Fri, 29 May 2009) | 1 line added latest tex file and pdf in trunk/Doc ------------------------------------------------------------------------ r19 | giustino | 2009-05-28 17:46:24 +0100 (Thu, 28 May 2009) | 1 line updated makefile in trunk ------------------------------------------------------------------------ r6 | giustino | 2009-05-26 17:32:47 +0100 (Tue, 26 May 2009) | 1 line only a svn test - nothing changed ------------------------------------------------------------------------ r3 | giustino | 2009-05-24 18:04:24 +0100 (Sun, 24 May 2009) | 1 line Starting from gwhs-0.4.8_devel-2 ------------------------------------------------------------------------ r1 | giustino | 2009-05-24 17:50:42 +0100 (Sun, 24 May 2009) | 1 line Add trunk dir for development ------------------------------------------------------------------------