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<div><span></span></div><blockquote style="margin-top: 0px; margin-bottom: 0px; margin-left: 0.5em;"><div class="FoxDiv20150611230455196748"><blockquote style="margin-top: 0px; margin-bottom: 0px; margin-left: 0.5em;"><div>Dear developers,</div><div> I have puzzle in following aspects,</div>
<div> (1)The subroutine <i>symrho</i> is marked as "<span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">symmetrize rho(G)", what does the "symmetrize charge density in G space' mean? and what's its consequence?</span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"><br></span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"> (2)For charge density A and B: If C(r)=A(r)+B(r), i.e., we sum the two terms in real space, e.g. A(r)= \sum_i(occupation) {<i|i>}, B(r) = <m|n>. For Gamma point only calculation, <m|n> is still a real array, as the ordinary charge density is.</span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"> 2a) then can we obatain that C(G) = A(G) + B(G)? and how about the oppsite process? where A(G) <-FFT-> A(r), B(G) <- FFT -> B(r), C(G) <- FFT-> C(r), respectively. </span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"> 2b) If not, does the symmetrizing process affect it? </span></div><div> </div><div> (3) Actually I want to realize these process: First I run a whole ordinary SCF calculation and at the end output the wavefunction on the disk. Then I run another new SCF calculation, but in this new calucation <span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"> a new charge density, rho_new = rho + <m|n> = \sum_i(occupation) { <i|i>} + <m|n>, is treated as input charge density in SCF loop . The term <m|n> is fixed as a constant array read from disk in every SCF loop. So Where should I add the code to realize rho_new=rho + <m|n> ? In subroutine sum_band_gamma or other place ? Any advice would be gratefully appreciated!</span></div><div> </div>
<div>Best regards!</div>
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<div>Jiqiang Li</div>
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