diff --git a/Doc/release-notes b/Doc/release-notes index 19a1ffde3..c7324591a 100644 --- a/Doc/release-notes +++ b/Doc/release-notes @@ -3,6 +3,7 @@ New in dev branch: * Stress for noncolinear case * QE can be compiled on Windows 10 using PGI v.19.10 Community Edition configure works, except FoX: use script install/build_fox_with_pgi.sh + * ParO and PPCG iterative diagonalization algorithms Fixed in dev branch: * PW: Restart from interrupted calculations simplified. As a side effect, @@ -11,6 +12,8 @@ Fixed in dev branch: * Fermi energy incorrectly written to xml file in 'bands' calculation (did not affect results, just Fermi energy position in band plotting) Also: Fermi energy always written to xml file, also for insulators + * Phonon code in the noncolinear case with magnetization ("domag" case) + now works properly - courtesy Andrea Urru and Andrea Dal Corso. Incompatible changes in dev branch: * Conversion from 1D FFT real-space index to 3D positions moved into a diff --git a/PW/Doc/INPUT_PW.def b/PW/Doc/INPUT_PW.def index 35afdb613..5687d0730 100644 --- a/PW/Doc/INPUT_PW.def +++ b/PW/Doc/INPUT_PW.def @@ -2005,25 +2005,16 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x (a little bit) more robust. } - opt -val {'cg-serial', 'david-serial'} { - OBSOLETE, use @b {-ndiag 1} instead. - The subspace diagonalization in Davidson is performed - by a fully distributed-memory parallel algorithm on - 4 or more processors, by default. The allocated memory - scales down with the number of procs. Procs involved - in diagonalization can be changed with command-line - option @b -ndiag @i N. On multicore CPUs it is often - convenient to let just one core per CPU to work - on linear algebra. + opt -val {'ppcg'} { + PPCG iterative diagonalization + } + + opt -val {'paro', 'ParO'} { + ParO iterative diagonalization } } } - var ortho_para -type INTEGER { - default { 0 } - status { OBSOLETE: use command-line option @tt {"-ndiag XX"} instead } - } - var diago_thr_init -type REAL { info { Convergence threshold (ethr) for iterative diagonalization diff --git a/PW/src/bp_qvan3.f90 b/PW/src/bp_qvan3.f90 index 6adfaba7f..f9d3747b8 100644 --- a/PW/src/bp_qvan3.f90 +++ b/PW/src/bp_qvan3.f90 @@ -18,7 +18,6 @@ SUBROUTINE qvan3( iv, jv, is, qg, ylm_k, qr ) ! USE kinds, ONLY: DP USE ions_base, ONLY: ntyp => nsp - USE us, ONLY: dq, qrad USE uspp_param, ONLY: lmaxq, nbetam USE uspp, ONLY: nlx, lpl, lpx, ap, indv, nhtol, nhtolm !