exporting in wannier90-like format

[aoymt]

UHFモードに wannier90(-like)形式での出力を追加

• calcmode = "uhfk" で有効になる。exportall=0 で non-zero 要素のみ出力

[k-yoshimi]

@aoymt

mVMCでビルド時に以下のエラーが出たので修正をお願いします。

Building C object src/StdFace/src/CMakeFiles/StdFace.dir/export_wannier90.c.o
/Users/k-yoshimi/program/test_stdface/mvmc/mVMC/src/StdFace/src/export_wannier90.c:816:20: error: no member named 'fileprefix' in 'struct StdIntList'
  if (strcmp(StdI->fileprefix, "****")==0) {
             ~~~~  ^
/Users/k-yoshimi/program/test_stdface/mvmc/mVMC/src/StdFace/src/export_wannier90.c:819:40: error: no member named 'fileprefix' in 'struct StdIntList'
    snprintf(buf, 4096, "%s_%s", StdI->fileprefix, fname);
                                 ~~~~  ^
/Library/Developer/CommandLineTools/SDKs/MacOSX13.0.sdk/usr/include/secure/_stdio.h:57:62: note: expanded from macro 'snprintf'
  __builtin___snprintf_chk (str, len, 0, __darwin_obsz(str), __VA_ARGS__)
                                                             ^~~~~~~~~~~
/Users/k-yoshimi/program/test_stdface/mvmc/mVMC/src/StdFace/src/export_wannier90.c:837:13: error: no member named 'export_all' in 'struct StdIntList'
  if (StdI->export_all != StdI->NaN_i) is_export_all = StdI->export_all;
      ~~~~  ^
/Users/k-yoshimi/program/test_stdface/mvmc/mVMC/src/StdFace/src/export_wannier90.c:837:62: error: no member named 'export_all' in 'struct StdIntList'
  if (StdI->export_all != StdI->NaN_i) is_export_all = StdI->export_all;

[aoymt]

@k-yoshimi
コードを修正しました。

[k-yoshimi]

@aoymt
修正ありがとうございます。
無事、HΦ、mVMCでテストが通りましたのでmergeします。