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MISC - Muon Interstitial Sites in Crystals

A list of known muon sites in crystalline materials. Additions are very welcome.

• MnSi
  • How: TF measurements.
  • References: Phys. Rev. B 89, 184425; Phys. Rev. B 93, 144419
• CoF₂
  • How: TF measurements.
• Reference: Phys. Rev. B 30 186

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# === This works inside the MantiPlot shell on Win 7 ===
import subprocess
# install phase
print(subprocess.Popen("python -m pip install --upgrade pip",shell=True,stdout=subprocess.PIPE,stderr=subprocess.PIPE,stdin=subprocess.PIPE).communicate())
print(subprocess.Popen("python -m pip install --user --upgrade mulfc muesr",shell=True,stdout=subprocess.PIPE,stderr=subprocess.PIPE,stdin=subprocess.PIPE).communicate())

# use phase
import sys, site
sys.path.insert(0,site.USER_SITE)

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! compile with pgfortran -acc -Mcuda take1.f90

module addone_mod
  use cudafor
  implicit none
  private
  public :: addone
  interface addone
    module procedure addone_host,addone_dev
  end interface

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#!/bin/bash -l
#SBATCH --job-name=job_name
#SBATCH --time=00:30:00
#SBATCH --nodes=100
#SBATCH --ntasks-per-node=1
#######################  SBATCH --partition=debug
#SBATCH --constraint=gpu

export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
export SDDK_PRINT_PERFORMANCE=1

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% Muon sites in 1111

@article{0953-2048-25-8-084009,
  author={Roberto De Renzi and Pietro Bonfà and Marcello Mazzani and Samuele Sanna and Giacomo Prando and Pietro Carretta and Rustem
Khasanov and Alex Amato and Hubertus Luetkens and Markus Bendele and Fabio Bernardini and Sandro Massidda and Andrea
Palenzona and Matteo Tropeano and Maurizio Vignolo},
  title={Effect of external pressure on the magnetic properties of LnFeAsO (Ln =  La, Ce, Pr, Sm)},
  journal={Superconductor Science and Technology},
  volume={25},
  number={8},

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QE performance analysis with GTPL lib

GPTL is a is a library to instrument C, C++, and Fortran codes for performance analysis and profiling. To enable it in QuantumESPRESSO, the first step is to compile PAPI library (optional) and GPTL as static libraries.

Compilations of the libraries

# optional, load intel compilers
module load autoload intelmpi

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ELPA (2016.11.001.pre) configure&compile command:

module load intel mkl intelmpi
./configure CC=mpiicc FC=mpiifort SCALAPACK_LDFLAGS="-L$MKL_HOME/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -Wl,-rpath,$MKL_HOME/lib/intel64" SCALAPACK_FCFLAGS="-L$MKL_HOME/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -I$MKL_HOME/include/intel64/lp64" --enable-openmp --with-avx-optimization
make

QE make.inc relevant sections (everything else should be set by ./configure, add -axMIC-AVX512 if needed):

DFLAGS         =   -D__OPENMP -D__INTEL -D__DFTI -D__MPI -D__SCALAPACK  -D__ELPA -D__EXX_ACE -D__ELPA_2016

CFLAGS = -O3 $(DFLAGS) $(IFLAGS) -axMIC-AVX512

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/* Level-1 BLAS */
SROTG
SROTMG
SROT
SROTM
SSWAP
SSCAL
SCOPY
SAXPY
SSDOT

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!  snippet from line 213 of s_psi.f90, pw 6.1
       DO nt = 1, nsp
          IF ( upf(nt)%tvanp ) THEN
             DO na = 1, nat
                IF ( ityp(na) == nt ) THEN
                   !
                   ! Next operation computes ps(l',i)=\sum_m qq(l,m) becp(m',i)
                   ! (l'=l+ijkb0, m'=m+ijkb0, indices run from 1 to nh(nt))
                   !
                   IF ( m_loc > 0 ) THEN