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Diff Rev Age Author Log Message
(edit) @1927   2017-05-31T22:02:59Z fgygi updated sinft.C for multiple fft lib options
(edit) @1926   2017-04-27T00:04:10Z fgygi Edited comments. Removed long lines and trailing blanks.
(edit) @1925   2017-03-14T18:15:04Z fgygi rel1_63_7
(edit) @1924   2017-03-14T18:14:16Z fgygi rel1_63_7
(edit) @1923   2017-03-14T18:11:49Z fgygi update notes
(edit) @1922   2017-03-12T06:29:27Z fgygi remove trailing white space
(edit) @1921   2017-03-12T06:28:48Z fgygi remove unneeded diagnostic output
(edit) @1920   2017-03-12T06:24:37Z fgygi Modified processCmdsServer to redirect cout to ostringstream. Use C …
(edit) @1919   2017-03-12T06:22:28Z fgygi Add testlock.C and testreassign.C
(edit) @1918   2017-03-12T06:20:54Z fgygi Add cleanup of files in runtwin.sh
(edit) @1917   2017-03-12T06:02:57Z fgygi Fix string arguments and comments
(edit) @1916   2017-03-12T05:43:38Z fgygi Use sendCmd function to send commands to Qbox instances
(edit) @1915   2017-03-12T02:07:40Z fgygi Add runtwin.sh bash script for interactive test
(edit) @1914   2017-03-12T02:06:48Z fgygi Add C_HSCV_PBE potential for qbdriver twin test
(edit) @1913   2017-03-12T02:05:49Z fgygi Use PBE potentials added to test/potentials
(edit) @1912   2017-03-12T02:05:14Z fgygi Change to C library calls to use fsync()
(edit) @1911   2017-03-12T01:57:01Z fgygi Replace C_HSCV LDA potential with PBE version
(edit) @1910   2017-03-12T01:51:11Z fgygi Add C_HSCV potential for tests
(edit) @1909   2017-03-10T19:46:56Z fgygi rel1_63_6
(edit) @1908   2017-03-10T19:46:12Z fgygi rel1_63_6
(edit) @1907   2017-03-10T19:36:38Z fgygi Add sync in client-server loop
(edit) @1906   2017-01-04T00:41:42Z mahe automatic determination of amplitude
(edit) @1905   2016-11-15T04:11:51Z fgygi update reading of cube file and implement compute_eext
(edit) @1904   2016-11-15T04:10:50Z fgygi update writing of cube file
(edit) @1903   2016-11-15T04:00:43Z fgygi add eext function
(edit) @1902   2016-11-15T03:48:52Z fgygi modified to use MPI Comm in Context ctor
(edit) @1901   2016-10-20T20:01:39Z fgygi Fix Context declarations in test programs
(edit) @1900   2016-10-15T23:37:56Z fgygi fix initialization bug
(edit) @1899   2016-09-23T18:43:12Z fgygi Fix alignment of timing information
(edit) @1898   2016-09-12T23:33:20Z fgygi Test for ntrans=0 case to avoid ESSL DCFT error when performing zero …
(edit) @1897   2016-09-11T00:28:43Z fgygi rel1_63_4_vext4
(edit) @1896   2016-09-11T00:11:09Z fgygi restore initial wf before reversing vext
(edit) @1895   2016-09-11T00:09:48Z fgygi fix incorrect reset of update_density_first_
(edit) @1894   2016-09-10T23:09:55Z fgygi adjust indentation
(edit) @1893   2016-09-10T01:01:29Z fgygi rel1_63_4_vext3
(edit) @1892   2016-09-09T07:19:55Z fgygi fgygi-2016-09-09 updated implementation of response
(edit) @1891   2016-09-07T22:23:20Z mahe Bug fix: 1. Context for MPI communication of external potential is …
(edit) @1890   2016-09-07T16:57:57Z fgygi Keep print statements only if DEBUG defined
(edit) @1889   2016-09-06T23:48:27Z fgygi rel1_63_5
(edit) @1888   2016-09-06T23:47:51Z fgygi rel1_63_5
(edit) @1887   2016-09-06T23:45:25Z fgygi Update notes
(edit) @1886   2016-09-06T23:33:47Z fgygi Fix coefficients of divergence correction div_corr_1 when using spin …
(edit) @1885   2016-09-06T22:37:38Z fgygi fix unused variable
(edit) @1884   2016-09-05T03:24:01Z mahe 1. New functionality: 1.1. Multiple options added to response …
(edit) @1883   2016-09-03T19:20:16Z fgygi add xyz2qbox.py script
(edit) @1882   2016-09-03T19:06:21Z fgygi rel1_63_4_vext2
(edit) @1881   2016-09-01T20:42:30Z fgygi Add qbox_eig.py: extract eigenvalues from output
(edit) @1880   2016-08-30T01:48:53Z fgygi Delete vext at end of response calculation.
(edit) @1879   2016-08-30T01:25:31Z fgygi Modified vext implementation.
(edit) @1878   2016-08-22T20:01:15Z fgygi include mahe-2016-08-17.diff
(edit) @1877   2016-08-22T19:57:15Z fgygi Fix test for printing of usage message.
(edit) @1876   2016-08-22T15:44:23Z fgygi reset release to 1.63.4_vext
(edit) @1875   2016-08-22T15:40:22Z fgygi Reorder addCmd statements
(edit) @1874   2016-08-22T15:39:50Z fgygi Fix comment
(edit) @1873   2016-08-21T22:48:28Z fgygi rel1_63_4_vext1
(edit) @1872   2016-08-21T22:47:16Z fgygi update release to 1.63.4_vext1
(edit) @1871   2016-08-18T18:58:38Z fgygi Fix k-point weight in calculation of etotal_int
(edit) @1870   2016-08-17T19:07:02Z fgygi fix redefinition of k variable in loop
(edit) @1869   2016-08-13T00:22:21Z fgygi Removed blanks from timing name attribute to enable XPath extraction.
(edit) @1868   2016-08-10T21:01:38Z fgygi Fix folding of dipole differences into unit cell
(edit) @1867   2016-08-10T20:45:53Z fgygi Fix typo in a_aniso tag
(edit) @1866   2016-08-10T18:58:19Z fgygi Added a_iso and a_aniso output in ResponseCmd.C
(edit) @1865   2016-08-06T23:09:08Z fgygi Merge changes in iter_cmd functionality from trunk
(edit) @1864   2016-08-06T00:21:38Z fgygi Moved execution of iter_cmd to where r0,v0,f0 are consistent. Added …
(edit) @1863   2016-08-06T00:18:29Z fgygi Add get/set positions/velocities functions
(edit) @1862   2016-08-06T00:17:18Z fgygi Set iter_cmd and iter_cmd_period values of SampleStepper.
(edit) @1861   2016-08-06T00:16:08Z fgygi Implement iter_cmd and iter_cmd_period as members
(edit) @1860   2016-08-05T23:13:43Z fgygi Add option to reset iter_cmd to a NULL string
(edit) @1859   2016-08-05T19:46:57Z fgygi Fix iter_cmd to keep spaces between arguments
(edit) @1858   2016-08-05T08:30:47Z fgygi Fix IterCmd to keep space between arguments
(edit) @1857   2016-08-05T07:59:58Z fgygi Fix help msg of ResponseCmd
(edit) @1856   2016-08-05T07:41:39Z fgygi Add +/- e_field perturbation to current field
(edit) @1855   2016-08-05T07:04:47Z fgygi Remove unneeded print of polarization variable
(edit) @1854   2016-08-05T06:55:38Z fgygi Implementation of the response command for constant field
(edit) @1853   2016-07-21T12:27:02Z fgygi Implementation of the external potential interface
(edit) @1852   2016-07-19T10:39:01Z fgygi External potential implementation
(edit) @1851   2016-07-06T21:12:37Z fgygi Initialize x_name, y_name, z_name with a blank to cover the case where …
(edit) @1850   2016-07-05T04:44:39Z fgygi rel1_63_4
(edit) @1849   2016-07-05T04:43:50Z fgygi rel1_63_4
(edit) @1848   2016-07-05T04:43:09Z fgygi rel1_63_4
(edit) @1847   2016-07-04T20:17:32Z fgygi updated notes
(edit) @1846   2016-06-28T23:31:25Z fgygi qbox_maxforce.sh replaced by qbox_maxforce.py
(edit) @1845   2016-06-28T23:30:27Z fgygi Use scientific format in qbox_maxforce.py
(edit) @1844   2016-06-28T23:17:20Z fgygi Add qbox_maxforce.py script
(edit) @1843   2016-06-24T22:55:21Z fgygi Added tests in VWN functional for negative charge.
(edit) @1842   2016-06-24T22:51:01Z fgygi Add tests to BLYP functions for negative charge.
(edit) @1841   2016-06-24T14:49:59Z fgygi Update Makefile for B3LYP spin-polarized implementation
(edit) @1840   2016-06-23T23:53:16Z fgygi B3LYP spin-polarized implementation
(edit) @1839   2016-06-23T23:05:10Z fgygi B3LYP implementation using VWN static functions from VWNFunctional and …
(edit) @1838   2016-06-23T22:14:54Z fgygi Implement exvwn, ecvwn, exvwn_sp, ecvwn_sp as static members to allow …
(edit) @1837   2016-06-23T20:56:56Z fgygi Implement exb88, exb88_sp, eclyp, eclyp_sp functions as static members …
(edit) @1836   2016-06-23T19:42:43Z fgygi Replaced pow(x,1.0/3.0) with cbrt(x)
(edit) @1835   2016-06-23T05:57:22Z fgygi Implementation of spin-polarized BLYP functional
(edit) @1834   2016-06-23T05:56:28Z fgygi Fix indentation, format long lines
(edit) @1833   2016-06-07T16:22:06Z fgygi add empty line to avoid gnuplot error message in print statement
(edit) @1832   2016-06-05T18:29:13Z fgygi simplified implementation
(edit) @1831   2016-06-05T18:27:02Z fgygi reimplement using tuples
(edit) @1830   2016-06-05T18:21:38Z fgygi add qbox_torsion.py script
(edit) @1829   2016-06-04T18:25:04Z fgygi add qbox_angle.py script
(edit) @1828   2016-05-31T17:24:54Z fgygi rel1_63_3
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