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History
- November 12, 2010
The Qprop web site has "physically" moved from Heidelberg to Rostock. Moreover, a new Qprop release is now available (1.8). Some people had problems with blas, lapack, and f2c which for most of the tasks are actually not needed. Therefore we also provide a "slim", self-contained version of Qprop now. - April 16, 2010
New version (1.7) which compiles under more recent versions of gcc (explicitly tested for g++ (SUSE Linux) 4.3.2 [gcc-4_3-branch revision 141291]). - April 20, 2006
The wavefunction member function propagate(complex, double, grid, hamop, int, const wavefunction, int, double), as it is used in the example hydrogen_re and hydrogen_im ignores the function field(double, int) so that length gauge calculations will not work. Use the overloaded TDDFT version propagate(complex, double, grid, hamop, int, const wavefunction, const fluid, const wavefunction, const wavefunction, const fluid, double int[]) instead (like in the example "neon"). If you want to do a single-active electron calculation, define just a single orbital and set Hartree and exchange potentials to zero. We thank Dott. G. Bonanno for pointing this out to us.
Status: not yet fixed - January 16, 2006
Mistake in the function calculate_Theta in wavefunction.cc for l=|m| if m is different from zero.
Status: fixed in version 1.6 - October 28, 2005
In winop.cc and wavefunction.cc the function complex ylm(long l, long m, double theta, double phi) for the spherical harmonics was called with cos(theta) instead of theta (because we previously used a different ylm-routine). However, this bug only affected the calculation of directional photoelectron spectra (in winop.cc) and the output of the wavefunction in cylindrical coordinates (in wavefunction::dump_to_file)
Status: fixed in version 1.5 - October 6, 2005
The CPC manuscript has been slightly modified according to the referee's comments. - October 18, 2005
Some C++ compilers don't know the trunc(double) function, which is used in ned.cc. If this happens with your compiler change line 158 from i__2 = long(trunc(d__1)); to i__2 = (long)(d__1); We thank Dr. Carol Phillips from CPC for pointing this out.
Status: fixed in version 1.5 - October 18, 2005
Some C++ compilers don't know lround(double), which is used in bar.cc (line 101). You may safely replace it by floor(double) in this case (or avoid bar.cc altogether). We thank Dr. Carol Phillips from CPC for pointing this out.
Status: fixed in version 1.5
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