The ABINIT Users Mailing List ( CLOSED )

[marc.torrent@cea.fr]

Dear Jim,

I'm continuing with the blindly debugging of Abinit...

Two questions:
1- Have you try to compile and/or execute the code without bound checking (if 
possible) ?
2- With the new version (stopped with a "SCALAR/ARRAY" problem), is the 
debugger still crashing without indicating a line number ?

Otherwise, I'm thinking about other modifications that can allow you to run 
on your Mac...

First modification to try:
--------------------------
Starting from the modified version (from tomorrow), can you modify in 
Src_2psp/pspini.f the following lines :
-----
    if(psps%usepaw==0)then ! cannot use the same call in case of bound 
checking, because of pawrad/pawtab
     call pspatm(psps%dimekb,dq,ekb,epsatm(ipsp),&
&     ffspl,psps%filpsp(ipsp),indlmn,ixc,&
&     
psps%lmnmax,psps%lnmax,psps%mpsang,psps%mpssoang,psps%mqgrid,psps%n1xccc,&
&     pawrad,pawtab,psps%pspso(ipsp),&
&     psps%qgrid,psps%usepaw,psps%useylm,vlspl,&
&     psps%xcccrc(ipsp),xccc1d,psps%znuclpsp(ipsp))
-----

replacing them by:

-----
    if(psps%usepaw==0)then ! cannot use the same call in case of bound 
checking, because of pawrad/pawtab
     call pspatm(psps%dimekb,dq,ekb,epsatm(ipsp),&
&     ffspl,psps%filpsp(ipsp),indlmn,ixc,&
&     
psps%lmnmax,psps%lnmax,psps%mpsang,psps%mpssoang,psps%mqgrid,psps%n1xccc,&
&     pawrad(0),pawtab(0),psps%pspso(ipsp),&
&     psps%qgrid,psps%usepaw,psps%useylm,vlspl,&
&     psps%xcccrc(ipsp),xccc1d,psps%znuclpsp(ipsp))
-----
(just two '(0)' to add...)

If it doesn't work, you can try this:

Second modification to try:
--------------------------
Replace the two lines of tomorrow (in Src_9drive/driver.f) by:
-----
else
 allocate(pawrad(1),pawtab(1))
-----
and change the call to pspatm in Src_2psp/pspini.f by:
-----
     call pspatm(psps%dimekb,dq,ekb,epsatm(ipsp),&
&     ffspl,psps%filpsp(ipsp),indlmn,ixc,&
&     
psps%lmnmax,psps%lnmax,psps%mpsang,psps%mpssoang,psps%mqgrid,psps%n1xccc,&
&     pawrad(1),pawtab(1),psps%pspso(ipsp),&
&     psps%qgrid,psps%usepaw,psps%useylm,vlspl,&
&     psps%xcccrc(ipsp),xccc1d,psps%znuclpsp(ipsp))
-----

I'm not sure that this second modification is compatible with the rest of the 
code....



Good luck,

Marc


=======================================================================
# From: James Raynolds <JRaynolds@uamail.albany.edu>

Marc,

Excellent! Now we are making progress. It is now complaining that pawrad is
being passed with the incorrect dimensions (complaining that it is not a
scalar).

Please see attached typescript file.

Thanks again.

Jim