QuantumLab-ZY / HamGNN

An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
GNU General Public License v3.0
63 stars 15 forks source link

openmx.c compilation error resolved #3

Closed newplay closed 12 months ago

newplay commented 12 months ago

When compiling the openmx_postprocess, I noticed an incorrect declaration in the openmx.c file:

void Print_CubeTitle(FILE *fp, int EigenValue_flag, double EigenValue); // in lines 84
void Print_CubeCData_MO(FILE *fp, dcomplex *data, char *op); // in lines 85

However, the accurate function declarations are:

static void Print_CubeTitle(FILE *fp, int EigenValue_flag, double EigenValue); // in lines 1238
static void Print_CubeCData_MO(FILE *fp, dcomplex *data, char *op); // in lines 1187

Although I am not proficient in C, it seems that the declarations should be corrected to:

static void Print_CubeTitle(FILE *fp, int EigenValue_flag, double EigenValue); // in lines 84
static void Print_CubeCData_MO(FILE *fp, dcomplex *data, char *op); // in lines 85

I made the changes, and the compilation process proceeded successfully. Is this modification reasonable?

QuantumLab-ZY commented 12 months ago

I don't encounter any errors when I compile the code using the original version. If you need to make modifications to the code for it to compile successfully, then I believe your change is reasonable and will have the same functionality as the original one.

newplay commented 12 months ago

Thanks for your respond.