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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

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merged 10 commits into from
Dec 27, 2021

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mitsuaki1987
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@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。

@tmisawa tmisawa changed the base branch from master to develop December 27, 2021 12:34
@tmisawa tmisawa merged commit 977145f into issp-center-dev:develop Dec 27, 2021
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3 participants