diff --git a/src/elem_diag.irp.f b/src/elem_diag.irp.f index 96fc01e..8fd254f 100644 --- a/src/elem_diag.irp.f +++ b/src/elem_diag.irp.f @@ -3,7 +3,7 @@ implicit none integer :: i - real*8 :: xmatd + real*8,intent(inout) :: xmatd logical :: yw ! write(6,*)'in elem_diag' @@ -32,6 +32,7 @@ if(deter(i).ne.3) xmatd = xmatd + E(i) enddo xmatd = xmatd - E(natom+1) + if(yw)write(6,*)'xmatd=',xmatd !-----stockage de l element diag diff --git a/src/ex1.c b/src/ex1.c index 1113ced..c27b3a6 100644 --- a/src/ex1.c +++ b/src/ex1.c @@ -195,7 +195,7 @@ int main(int argc,char **argv) /* Save eigenvectors, if == ested */ - EPSGetConverged(eps,&nconv); + ierr = EPSGetConverged(eps,&nconv);CHKERRQ(ierr); if (getdata.print_wf) { PetscViewerASCIIOpen(PETSC_COMM_WORLD,filename,&viewer); PetscViewerSetFormat(viewer,PETSC_VIEWER_ASCII_MATLAB); diff --git a/src/extra_diag.irp.f b/src/extra_diag.irp.f index 8bbfd04..c659e68 100644 --- a/src/extra_diag.irp.f +++ b/src/extra_diag.irp.f @@ -26,6 +26,7 @@ count1=0 count2=1 tistart2=tistart + xmat=0.0d0 do j=1,nrows diff --git a/src/read2.c b/src/read2.c index 8f8b040..28ece1a 100644 --- a/src/read2.c +++ b/src/read2.c @@ -32,7 +32,9 @@ void Data_new(FILE* file, Data* dat) { dat->isz=atol(line); break; case 6: - dat->FAM1 = to_bool(line); + //dat->FAM1 = to_bool(line); + dat->FAM1 = 0; + dat->FAM1 = line && strcmp(line,"true")==0; break; case 7: arrayIdx=0; @@ -115,7 +117,7 @@ void Data_new(FILE* file, Data* dat) { /** * Convert the next token to a float value */ - val = strtof(token, &unconverted); + val = strtod(token, &unconverted); if (!isspace(*unconverted) && *unconverted != 0) { /** @@ -139,7 +141,7 @@ void Data_new(FILE* file, Data* dat) { /** * Convert the next token to a float value */ - val = strtof(token, &unconverted); + val = strtod(token, &unconverted); if (!isspace(*unconverted) && *unconverted != 0) { /** @@ -163,7 +165,7 @@ void Data_new(FILE* file, Data* dat) { /** * Convert the next token to a float value */ - val = strtof(token, &unconverted); + val = strtod(token, &unconverted); if (!isspace(*unconverted) && *unconverted != 0) { /** @@ -187,7 +189,7 @@ void Data_new(FILE* file, Data* dat) { /** * Convert the next token to a float value */ - val = strtof(token, &unconverted); + val = strtod(token, &unconverted); if (!isspace(*unconverted) && *unconverted != 0) { /**