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User-Defined SNAN+FNAN not working?
Date: 2020/05/16 16:19
Name: Kelvin

Dear OpenMX,

I've been trying to use user-defined FNAN+SNAN as outlined in http://www.openmx-square.org/openmx_man3.9/node78.html

However, I noted that the OpenMX program has been ignoring the '<orderN.FNAN+SNAN' tag in my input files, and the calculation went ahead with default values. When I looked at the source code Input_std.c, I found that the input parser tries to look for '<orderN.FNAN.SNAN' instead of '<orderN.FNAN+SNAN' (see below). The OpenMX I'm using is v3.9 + v.3.9.2 patch from http://www.openmx-square.org/download.html

My questions are:

1. Have I misunderstood the manual and the source code, and I should instead continue using '<orderN.FNAN+SNAN' in my input file (perhaps together with some other tags)?

2. The fscanf function (fscanf(fp,"%i %i %i",&j,&orderN_FNAN[i],&orderN_SNAN[i])) seems to read three values (i.e. an index, an FNAN value, and an SNAN value) instead of two values as outlined in the manual (i.e. an index and a FNAN+SNAN value). May I ask for clarification on which one is correct?

Thank you

Regards,
Kelvin

######### SOURCE: Input_std.c #########

~/opx/openmx3.9/source> grep -A 20 "FNAN.SNAN" Input_std.c
orderN_FNAN_SNAN_flag = 0;

if (fp=input_find("<orderN.FNAN.SNAN")) {

orderN_FNAN_SNAN_flag = 1;

for (i=1; i<=atomnum; i++){
fscanf(fp,"%i %i %i",&j,&orderN_FNAN[i],&orderN_SNAN[i]);

if (i!=j) {
if (myid==Host_ID){
printf("Format error for orderN.FNAN.SNAN\n");
}

MPI_Finalize();
exit(0);
}
}

if (! input_last("orderN.FNAN.SNAN>")) {
/* format error */

po++;

if (myid==Host_ID){
printf("Format error for orderN.FNAN+SNAN\n");
}
MPI_Finalize();
exit(0);
}
}
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Re: User-Defined SNAN+FNAN not working? ( No.1 )
Date: 2020/06/10 16:55
Name: T. Ozaki

Hi,

Sorry for the inconvenience.
The functionality is a pending issue because it turns out that the functionality is
incompatible with some other functionality.

We are going to release a patch for the issue in near future.
Thank you for your understanding in advance.

Regards,

TO
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