Thank you Stefano, now it is very clear.
Carlos En lunes, 29 de julio de 2019 16:44:23 CEST, Stefano de Gironcoli <[email protected]> escribió: g_psi multiplies the correction vector by an approximation of the inverse of (H-eS), typically just the inverse of the diagonal . regterg is the real version of the routine: that is appropriate the one for k==Gamma in this case psi is real in real space which means that the Fourier components at G and -G are complex conjugate of each other. the normalization is as usual 1 = \sum_G psi(G)^* psi(G) when summing over all G but only half of them (the "positive" G) are stored and the normalization is computed as 1 = psi(0)* psi(0) + 2.0 \sum_G/=0 psi(G)* psi(G) or rather 1 = 2.0 \sum_G psi(G)* psi(G) - psi(0)* psi(0) the processor with gstart==2 is the one for which the first component is G=0 HTH stefano On 29/07/19 15:59, carlossiero siero wrote: Dear Users, I have been digging in the regterg.f90 subroutine and I was wondering if somebody could tell me what the calling to g_psi (line 286) is doing? | CALL g_psi( npwx, npw, notcnv, 1, psi(1,nb1), ew(nb1) ) I thought the correction vectors, |psi> = (H - e*S) |psi>, were already stored in psi, so there is no need to do any inversion or anything else. Also, running a 1processor calculation, the normalization goes through line 299: | IF ( gstart == 2 ) ew(n) = ew(n) - psi(1,nbn) * psi(1,nbn) What is the purpose of substrating the psi product of the first element on each of the new vectors? Thanks so much for your help! Carlos _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
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