<div dir="ltr">Dear Pavan,<div><br></div><div>it's difficult to read the message and to judge without looking at the code. I am pretty sure that force_env_methods.F is the right place, whereas assertion error could be fairly anything. So, be careful with your syntax. </div><div><br></div><div>Yours,</div><div><br></div><div>Vladimir<br><br>понедельник, 3 декабря 2018 г., 16:06:05 UTC+1 пользователь Pavan Kumar Behara написал:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div dir="ltr"><div style="font-family:verdana,sans-serif;font-size:small;color:rgb(0,0,0)">Hello Vladimir,</div><div style="font-family:verdana,sans-serif;font-size:small;color:rgb(0,0,0)"><br></div><div style="font-family:verdana,sans-serif;font-size:small;color:rgb(0,0,0)">I did try to get them in force_env_methods, but when I try to use the passed qs_env variables it gives me an assertion error. Forgive me if this is a trivial fortran pointers question. <br></div><div style="font-family:verdana,sans-serif;font-size:small;color:rgb(0,0,0)"><br></div><div style="font-family:verdana,sans-serif;font-size:small;color:rgb(0,0,0)">I couldn't reply to the original post, so copying the original below.</div><div style="font-family:verdana,sans-serif;font-size:small;color:rgb(0,0,0)"><br></div><div style="font-family:verdana,sans-serif;font-size:small;color:rgb(0,0,0)">Best Regards,</div><div style="font-family:verdana,sans-serif;font-size:small;color:rgb(0,0,0)">Pavan.<br></div><div style="font-family:verdana,sans-serif;font-size:small;color:rgb(0,0,0)"><br></div><div style="font-family:verdana,sans-serif;font-size:small;color:rgb(0,0,0)">
<pre>Date: Mon, 3 Dec 2018 02:27:52 -0800 (PST)
From: Vladimir Rybkin <<a>ryb...@gmail.com</a>>
To: cp2k <<a>cp...@googlegroups.com</a>>
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Subject: Re: accessing qs_envs in a multiple force_eval run
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Dear Pavan,
probably, the right place is in force_env_methods.F. There the separate=20
force evaluations are called.
Yours,
Vladimir
=D0=BF=D0=BE=D0=BD=D0=B5=D0=<wbr>B4=D0=B5=D0=BB=D1=8C=D0=BD=D0=<wbr>B8=D0=BA, 3 =D0=
=B4=D0=B5=D0=BA=D0=B0=D0=B1=<wbr>D1=80=D1=8F 2018 =D0=B3., 10:31:13 UTC+1 =D0=BF=
=D0=BE=D0=BB=D1=8C=D0=B7=D0=<wbr>BE=D0=B2=D0=B0=D1=82=D0=B5=D0=<wbr>BB=D1=8C Pavan Ku=
mar=20
Behara =D0=BD=D0=B0=D0=BF=D0=B8=D1=<wbr>81=D0=B0=D0=BB:
>
> Hello CP2K developers,
>
> I want to pass the qs_env of two separate force evaluations in a multiple=
=20
> force_eval calculation to another subroutine where I will do some post=20
> analysis on the molecular orbitals. I am placing a function call inside=
=20
> force_env_methods.F to define the two states qs_env_a and qs_env_b, and=
=20
> passing them to the other subroutine as:=20
>
> CALL force_env_get(force_env=<wbr>3Dforce_env%sub_force_env(1)%<wbr>force_env,=20
> qs_env=3Dqs_env_a)
> CALL force_env_get(force_env=<wbr>3Dforce_env%sub_force_env(2)%<wbr>force_env,=20
> qs_env=3Dqs_env_b)
> CALL mos_analysis(qs_env_a, qs_env_b)
>
> When I access *qs_env_a* in mos_analysis subroutine I am ending up with=
=20
> CPASSERT failed error in qs_environment_types.=20
>
> ******************************<wbr>******************************<wbr>************=
*******
> * =20
> ___ =
*
> * / =20
> \ *
> *=20
> [ABORT] =
=20
> *
> * \___/ CPASSERT=20
> failed *
> * =20
> | =
*
> * =20
> O/| =
*
> * /|=20
> | =
*
> * / \ =20
> qs_environment_types.F:640 *
>
> ******************************<wbr>******************************<wbr>************=
*******
>
> My question is how to access the two qs_env and all info associated with=
=20
> it (mos, rho, ks_matrix, etc.) post-scf, in a multiple force_eval=20
> calculation before deallocating everything.=20
>
> Thank you very much for your help.
>
> Best Regards,
> Pavan.
>
>
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<div dir=3D"ltr">Dear Pavan,<div><br></div><div><wbr>probably, the right place i=
s in force_env_methods.F. There the separate force evaluations are called.<=
/div><div><br></div><div><wbr>Yours,</div><div><br></div><<wbr>div>Vladimir<br><br>=
=D0=BF=D0=BE=D0=BD=D0=B5=D0=<wbr>B4=D0=B5=D0=BB=D1=8C=D0=BD=D0=<wbr>B8=D0=BA, 3 =D0=
=B4=D0=B5=D0=BA=D0=B0=D0=B1=<wbr>D1=80=D1=8F 2018 =D0=B3., 10:31:13 UTC+1 =D0=BF=
=D0=BE=D0=BB=D1=8C=D0=B7=D0=<wbr>BE=D0=B2=D0=B0=D1=82=D0=B5=D0=<wbr>BB=D1=8C Pavan Ku=
mar Behara =D0=BD=D0=B0=D0=BF=D0=B8=D1=<wbr>81=D0=B0=D0=BB:<blockquote class=3D"=
gmail_quote" style=3D"margin: 0;margin-left: 0.8ex;border-left: 1px #ccc so=
lid;padding-left: 1ex;"><div dir=3D"ltr"><div dir=3D"ltr"><div dir=3D"ltr">=
<div style=3D"font-family:verdana,<wbr>sans-serif;font-size:small;<wbr>color:rgb(0,0,=
0)">Hello CP2K developers,</div><div style=3D"font-family:verdana,<wbr>sans-seri=
f;font-size:small;color:rgb(0,<wbr>0,0)"><br></div><div style=3D"font-family:ver=
dana,sans-serif;font-size:<wbr>small;color:rgb(0,0,0)">I want to pass the qs_env=
of two separate force evaluations in a multiple force_eval calculation to =
another subroutine where I will do some post analysis on the molecular orbi=
tals. I am placing a function call inside force_env_methods.F to define the=
two states qs_env_a and qs_env_b, and passing them to the other subroutine=
as: <br></div><div style=3D"font-family:verdana,<wbr>sans-serif;font-size:small=
;color:rgb(0,0,0)"><br></div><<wbr>div style=3D"font-family:verdana,<wbr>sans-serif;f=
ont-size:small;color:rgb(0,0,<wbr>0)">CALL force_env_get(force_env=<wbr>3Dforce_<wbr>=
env%sub_force_env(1)%force_<<wbr>wbr>env, qs_env=3Dqs_env_a)</div><div style=3D"=
font-family:verdana,sans-<wbr>serif;font-size:small;color:<wbr>rgb(0,0,0)">
<div style=3D"font-family:verdana,<wbr>sans-serif;font-size:small;<wbr>color:rgb(0,0,=
0)">CALL force_env_get(force_env=<wbr>3Dforce_<wbr>env%sub_force_<wbr>env(2)%force_<w=
br>env, qs_env=3Dqs_env_b)</div><div style=3D"font-family:verdana,<wbr>sans-seri=
f;font-size:small;color:rgb(0,<wbr>0,0)"></div>
</div><div style=3D"font-family:verdana,<wbr>sans-serif;font-size:small;<wbr>color:rg=
b(0,0,0)">CALL mos_analysis(qs_env_a, qs_env_b)<br></div><div style=3D"font=
-family:verdana,sans-serif;<wbr>font-size:small;color:rgb(0,0,<wbr>0)"><br></div><div=
style=3D"font-family:verdana,<wbr>sans-serif;font-size:small;<wbr>color:rgb(0,0,0)">=
When I access <i>qs_env_a</i> in mos_analysis subroutine I am ending up wit=
h CPASSERT failed error in qs_environment_types. <br></div><div style=3D"fo=
nt-family:verdana,sans-serif;<wbr>font-size:small;color:rgb(0,0,<wbr>0)">=C2=A0******=
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=A0=C2=A0=C2=A0=C2=A0=C2=A0=<wbr>C2=A0=C2=A0=C2=A0=C2=A0 qs_environment_types.F:=
640 *<br>=C2=A0*******************<wbr>**********<wbr>***************<wbr>***********=
****<wbr>********************<<wbr>br></div><div style=3D"font-family:verdana,<wbr>sa=
ns-serif;font-size:small;<wbr>color:rgb(0,0,0)"><br></div><<wbr>div style=3D"font-fam=
ily:verdana,sans-serif;font-<wbr>size:small;color:rgb(0,0,0)"><wbr>My question is how=
to access the two qs_env and all info associated with it (mos, rho, ks_mat=
rix, etc.) post-scf, in a multiple force_eval calculation before deallocati=
ng everything. <br></div><div style=3D"font-family:verdana,<wbr>sans-serif;font-=
size:small;color:rgb(0,0,0)"><<wbr>br></div><div style=3D"font-family:verdana,<wbr>sa=
ns-serif;font-size:small;<wbr>color:rgb(0,0,0)">Thank you very much for your hel=
p.</div><div style=3D"font-family:verdana,<wbr>sans-serif;font-size:small;<wbr>color:=
rgb(0,0,0)"><br></div><div style=3D"font-family:verdana,<wbr>sans-serif;font-siz=
e:small;color:rgb(0,0,0)">Best Regards,</div><div style=3D"font-family:verd=
ana,sans-serif;font-size:<wbr>small;color:rgb(0,0,0)">Pavan.<wbr><br></div><br></div>=
</div></div>
</blockquote></div></div>
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</pre>
</div><div><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div></div></div></div></div></div></div></div></div></div></div>
</blockquote></div></div>