[CP2K-user] accessing qs_envs in a multiple force_eval run

Vladimir Rybkin rybk... at gmail.com
Thu Dec 6 10:25:44 UTC 2018
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Dear Pavan,

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. 

Yours,

Vladimir

понедельник, 3 декабря 2018 г., 16:06:05 UTC+1 пользователь Pavan Kumar 
Behara написал:
>
> Hello Vladimir,
>
> 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. 
>
> I couldn't reply to the original post, so copying the original below.
>
> Best Regards,
> Pavan.
>
> Date: Mon, 3 Dec 2018 02:27:52 -0800 (PST)
>
> From: Vladimir Rybkin <ryb... at gmail.com>
>
> To: cp2k <cp... at googlegroups.com>
>
> Message-Id: <8c7f73cb-285f-426a... at googlegroups.com <javascript:>>
>
> In-Reply-To: <CALM+RwduHAT9-8BJvHQPcjywJdapaZ3Mq=gtoA=tn6b_... at mail.gmail.com <javascript:>>
>
> References: <CALM+RwduHAT9-8BJvHQPcjywJdapaZ3Mq=gtoA=tn6b_... at mail.gmail.com <javascript:>>
>
> Subject: Re: accessing qs_envs in a multiple force_eval run
>
> MIME-Version: 1.0
>
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> 	boundary="----=_Part_4062_366711711.1543832872482"
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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=B4=D0=B5=D0=BB=D1=8C=D0=BD=D0=B8=D0=BA, 3 =D0=
>
> =B4=D0=B5=D0=BA=D0=B0=D0=B1=D1=80=D1=8F 2018 =D0=B3., 10:31:13 UTC+1 =D0=BF=
>
> =D0=BE=D0=BB=D1=8C=D0=B7=D0=BE=D0=B2=D0=B0=D1=82=D0=B5=D0=BB=D1=8C Pavan Ku=
>
> mar=20
>
> Behara =D0=BD=D0=B0=D0=BF=D0=B8=D1=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=3Dforce_env%sub_force_env(1)%force_env,=20
>
> > qs_env=3Dqs_env_a)
>
> > CALL force_env_get(force_env=3Dforce_env%sub_force_env(2)%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
>
> >
>
> >  ************************************************************************=
>
> *******
>
> >  *  =20
>
> > ___                                                                      =
>
>  *
>
> >  *  /  =20
>
> > \                                                                      *
>
> >  *=20
>
> > [ABORT]                                                                  =
>
>   =20
>
> > *
>
> >  *  \___/                             CPASSERT=20
>
> > failed                          *
>
> >  *   =20
>
> > |                                                                        =
>
> *
>
> >  * =20
>
> > O/|                                                                      =
>
>   *
>
> >  * /|=20
>
> > |                                                                        =
>
> *
>
> >  * / \                                             =20
>
> > qs_environment_types.F:640 *
>
> >
>
> >  ************************************************************************=
>
> *******
>
> >
>
> > 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.
>
> >
>
> >
>
> ------=_Part_4062_366711711.1543832872482
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> Content-Type: text/html; charset=utf-8
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>
>
> <div dir=3D"ltr">Dear Pavan,<div><br></div><div>probably, the right place i=
>
> s in force_env_methods.F. There the separate force evaluations are called.<=
>
> /div><div><br></div><div>Yours,</div><div><br></div><div>Vladimir<br><br>=
>
> =D0=BF=D0=BE=D0=BD=D0=B5=D0=B4=D0=B5=D0=BB=D1=8C=D0=BD=D0=B8=D0=BA, 3 =D0=
>
> =B4=D0=B5=D0=BA=D0=B0=D0=B1=D1=80=D1=8F 2018 =D0=B3., 10:31:13 UTC+1 =D0=BF=
>
> =D0=BE=D0=BB=D1=8C=D0=B7=D0=BE=D0=B2=D0=B0=D1=82=D0=B5=D0=BB=D1=8C Pavan Ku=
>
> mar Behara =D0=BD=D0=B0=D0=BF=D0=B8=D1=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,sans-serif;font-size:small;color:rgb(0,0,=
>
> 0)">Hello CP2K developers,</div><div style=3D"font-family:verdana,sans-seri=
>
> f;font-size:small;color:rgb(0,0,0)"><br></div><div style=3D"font-family:ver=
>
> dana,sans-serif;font-size: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,sans-serif;font-size:small=
>
> ;color:rgb(0,0,0)"><br></div><div style=3D"font-family:verdana,sans-serif;f=
>
> ont-size:small;color:rgb(0,0,0)">CALL force_env_get(force_env=3Dforce_<wbr>=
>
> env%sub_force_env(1)%force_<wbr>env, qs_env=3Dqs_env_a)</div><div style=3D"=
>
> font-family:verdana,sans-serif;font-size:small;color:rgb(0,0,0)">
>
> <div style=3D"font-family:verdana,sans-serif;font-size:small;color:rgb(0,0,=
>
> 0)">CALL force_env_get(force_env=3Dforce_<wbr>env%sub_force_env(2)%force_<w=
>
> br>env, qs_env=3Dqs_env_b)</div><div style=3D"font-family:verdana,sans-seri=
>
> f;font-size:small;color:rgb(0,0,0)"></div>
>
>
>
> </div><div style=3D"font-family:verdana,sans-serif;font-size:small;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;font-size:small;color:rgb(0,0,0)"><br></div><div=
>
>  style=3D"font-family:verdana,sans-serif;font-size:small;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;font-size:small;color:rgb(0,0,0)">=C2=A0******=
>
> ***********************<wbr>******************************<wbr>************=
>
> ********<br>=C2=A0*=C2=A0=C2=A0 ___=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
>
> =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=
>
> =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0<wbr>=C2=A0=C2=A0=C2=A0=C2=
>
> =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=
>
> =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
>
> =A0=C2=A0<wbr>=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=
>
> =C2=A0=C2=A0=C2=A0 *<br>=C2=A0*=C2=A0 /=C2=A0=C2=A0 \=C2=A0=C2=A0=C2=A0=C2=
>
> =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=
>
> =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
>
> =A0<wbr>=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=
>
> =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
>
> =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0<wbr>=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=
>
> =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 *<br>=C2=A0* [ABORT]=C2=A0=C2=A0=C2=A0=C2=A0=
>
> =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
>
> =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0<wbr>=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=
>
> =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
>
> =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=
>
> <wbr>=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
>
> =A0=C2=A0=C2=A0=C2=A0 *<br>=C2=A0*=C2=A0 \___/=C2=A0=C2=A0=C2=A0=C2=A0=C2=
>
> =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=
>
> =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0<wbr>=C2=A0=C2=A0=C2=A0 CPA=
>
> SSERT failed=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
>
> =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=
>
> =C2=A0<wbr>=C2=A0 *<br>=C2=A0*=C2=A0=C2=A0=C2=A0 |=C2=A0=C2=A0=C2=A0=C2=A0=
>
> =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
>
> =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=
>
> <wbr>=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
>
> =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=
>
> =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0<wbr>=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
>
> =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 *<br>=C2=A0*=C2=A0 O/|=C2=A0=C2=A0=
>
> =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
>
> =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=
>
> <wbr>=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
>
> =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=
>
> =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0<wbr>=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
>
> =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 *<br>=C2=A0* /| |=C2=A0=
>
> =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
>
> =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=
>
> =C2=A0=C2=A0=C2=A0<wbr>=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
>
> =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=
>
> =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0<wbr>=C2=A0=C2=A0=C2=
>
> =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 *<br>=C2=A0* / \=
>
> =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
>
> =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=
>
> =C2=A0=C2=A0=C2=A0=C2=A0<wbr>=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
>
> =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 qs_environment_types.F:=
>
> 640 *<br>=C2=A0*****************************<wbr>**************************=
>
> ****<wbr>********************<br></div><div style=3D"font-family:verdana,sa=
>
> ns-serif;font-size:small;color:rgb(0,0,0)"><br></div><div style=3D"font-fam=
>
> ily:verdana,sans-serif;font-size:small;color:rgb(0,0,0)">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,sans-serif;font-=
>
> size:small;color:rgb(0,0,0)"><br></div><div style=3D"font-family:verdana,sa=
>
> ns-serif;font-size:small;color:rgb(0,0,0)">Thank you very much for your hel=
>
> p.</div><div style=3D"font-family:verdana,sans-serif;font-size:small;color:=
>
> rgb(0,0,0)"><br></div><div style=3D"font-family:verdana,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:small;color:rgb(0,0,0)">Pavan.<br></div><br></div>=
>
> </div></div>
>
> </blockquote></div></div>
>
> ------=_Part_4062_366711711.1543832872482--
>
>
>
> ------=_Part_4061_1178495067.1543832872481--
>
>
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