More conversions to go from real-complex to complex-complex...EJB

ebylaska · Dec 4, 2023 · a349b28 · a349b28
1 parent 236e7f4
commit a349b28
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Showing 8 changed files with 830 additions and 766 deletions.
diff --git a/Nwpw/band/lib/cpsi/cpsi.cpp b/Nwpw/band/lib/cpsi/cpsi.cpp
@@ -198,7 +198,6 @@ void cpsi_get_header(Parallel *myparall, int *version, int nfft[],
    if (myparall->is_master()) 
    {
       // char *fname = control_input_movecs_filename();
-      std::cout << "filename=" << filename << std::endl;
       openfile(4, filename, "r");
       iread(4, version, 1);
       iread(4, nfft, 3);
@@ -207,7 +206,6 @@ void cpsi_get_header(Parallel *myparall, int *version, int nfft[],
       iread(4, ne, 2);
       iread(4, nbrillouin, 1);
       closefile(4);
-      std::cout << "version=" << *version << std::endl;
    }
    myparall->Brdcst_iValue(0, 0, version);
    myparall->Brdcst_iValues(0, 0, 3, nfft);
@@ -230,9 +228,6 @@ static bool cpsi_check_convert(Cneb *mycneb, char *filename, std::ostream &coutp
    bool converted = false;
 
    cpsi_get_header(myparall, &version0, nfft0, unita0, &ispin0, ne0, &nbrillouin0, filename);
-   std::cout << " nibrillouin0=" << nbrillouin0 << std::endl;
-   std::cout << " NFFT0=" << nfft0[0] << " " << nfft0[1]  << " " << nfft0[2] << std::endl;
-   std::cout << " nx,ny,nz=" << mycneb->nx << " " <<mycneb->ny  << " " << mycneb->nz << std::endl;
    if ((nfft0[0] != mycneb->nx) || (nfft0[1] != mycneb->ny) || (nfft0[2] != mycneb->nz)) 
    {
       if (myparall->base_stdio_print)
@@ -287,7 +282,7 @@ void cpsi_read0(Cneb *mycneb, int *version, int nfft[], double unita[],
 
    /* reads in c format and automatically packs the result to g format */
    //mycneb->g_read(4,ispin,psi);
-   mycneb->g_read_ne(4,ne,psi);
+   mycneb->g_read_ne(4,ne,*nbrillouin,psi);
 
 
    if (myparall->is_master())
@@ -353,6 +348,7 @@ bool cpsi_read(Cneb *mycneb, char *filename, bool wvfnc_initialize, double *psi2
    /* ortho check */
    double sum2 = mycneb->gg_traceall(psi2, psi2);
    double sum1 = mycneb->ne[0] + mycneb->ne[1];
+   std::cout << "sum1,sum2=" << sum1 << " " << sum2 << std::endl;
 
    if ((mycneb->ispin) == 1)
       sum1 *= 2;
@@ -367,6 +363,10 @@ bool cpsi_read(Cneb *mycneb, char *filename, bool wvfnc_initialize, double *psi2
         coutput << "         - exact norm = " << sum1 << " norm=" << sum2
                 << " corrected norm=" << sum3
                 << " (error=" << std::abs(sum2 - sum1) << ")" << std::endl;
+
+      mycneb->g_ortho(psi2);
+      double sum4 = mycneb->gg_traceall(psi2, psi2);
+      std::cout << "sum4=" << sum4 << std::endl;
    }
 
    return newpsi;