issp-center-dev / mVMC

A numerical solver package for a wide range of quantum lattice models based on many-variable Variational Monte Carlo method
http://www.pasums.issp.u-tokyo.ac.jp/mvmc/en/
GNU General Public License v3.0
59 stars 19 forks source link

多軌道系で列の並び順がコメントで書かれているものと違う #30

Closed mitsuaki1987 closed 2 years ago

mitsuaki1987 commented 2 years ago

@k-ido 元は

ii = 1
DO iorb = 1, norb
   DO jorb = 1, norb
      WRITE(fo,'(a,i3,a,i3)') "# Orbital", iorb, " to Orbital", jorb
      WRITE(fo,'(a,i4,a,i4,a,i4,a,i4,a,i4,a,i4,a,i4,a,i4,a)') &
      & "#  UpUp[", ii+1, ",", ii+2, ",", ii+13, ",", ii+14, &
      & "] (Re. Im. Err.) DownDown[", ii+3, ",", ii+4, ",", ii+15, ",", ii+16, "]"
      WRITE(fo,'(a,i4,a,i4,a,i4,a,i4,a,i4,a,i4,a,i4,a,i4,a,i4,a,i4,a,i4,a,i4,a,i4,a,i4,a,i4,a,i4,a)') &
      & "#  Density[", ii+5, ",", ii+6, ",", ii+17, ",", ii+18, &
      & "] SzSz[", ii+7, ",", ii+8, ",", ii+19, ",", ii+20, &
      & "] S+S-[", ii+9, ",", ii+10, ",", ii+21, ",", ii+22, &
      & "] S.S[", ii+11, ",", ii+12, ",", ii+23, ",", ii+24, "]"
      ii = ii+24
   END DO
END DO
WRITE(fo,'(1000e15.5)') xk(ik), cor_ave(ik,1:6, 1:norb, 1:norb), cor_err(ik,1:6, 1:norb, 1:norb)

となっていて、コメント行での説明(各軌道ごとに平均と誤差を並べる)と 実際の書き出し(全軌道で平均をまとめて書いた後、全軌道の誤差をまとめて書く) が違っていました。 実際の書き出しの方を直してコメントの方の書き方に統一しました。 HPhiのほうも同様にしています。