{SPAM}? Re:[molpro-user]Unknown directive OPRD for MATROP?
Seth Olsen
s.olsen1 at uq.edu.au
Thu Jun 14 08:46:13 BST 2007
Hi Molpro-Users,
Never mind. I found out about the patch and am in contact with the
appropriate people about updating the installation.
Cheers,
Seth
Seth Olsen wrote:
>
> Hi Molpro-Users,
>
> Attached please find the output (with input echoed) from a job which
> attempts to implement the improved virtual orbital CAS-CI scheme
> described in (Potts et al., J. Chem Phys.,114,pp.2592-2600). I have
> run into a problem that I can't solve because the OPRD directive
> listed in 47.12 of the manual (under MATROP) is not recognized! Has
> the directive changed or have I screwed up the syntax in some way?
> It's going to be hard to form the right projectors to do the job
> without OPRD, I fear.
>
> By the way, this is definitely a work in progress, so if you've any
> other suggestions, they're welcome. I'd eventually like to modularize
> the whole thing into a PROC to deploy at will. All suggestions welcome.
>
> Cheers,
>
> Seth
> ------------------------------------------------------------------------
>
>
> MPP nodes nproc
> ac57 4
> ga_uses_ma=false, calling ma_init with nominal heap.
> GA-space will be limited to 8.0 MW (determined by -G option)
>
> Primary working directories: /jobfs/m03/244004.ac-pbs
> Secondary working directories: /jobfs/m03/244004.ac-pbs
> Working directories for file 2: /short/m03/OrganicPeroxides
>
> CPU=
> 1600.000000:1600.000000:1600.000000:1600.000000:1600.000000:1600.000000:1600.0
> 00000:1600.000000:1600.000000:1600.000000 MHz
> Using default tuning parameters for linux_unknown
>
> MPP tuning parameters: Latency= 0 Microseconds, Broadcast speed= 0 MB/sec
> default implementation of scratch files=sf
>
> ***,Organic Peroxy
> memory,75,m
> file,1,mpc.ivo-casci.midi.int,new
> file,2,mpc.ivo-casci.midi.wfn,new
> punch,mpc.ivo-casci.midi.pun
> geomtyp=xyz
>
> geometry={nosymm;noorient;angstrom;
> 20
> mpc.eom10.midi.log
> C1 -0.794200 5.793321 0.195007
> C2 -1.239766 6.277855 -1.130683
> C3 -1.013243 5.468789 -2.351752
> C4 -0.332768 4.156963 -2.250162
> C5 0.132964 3.655702 -0.937753
> C6 -0.087267 4.481298 0.282254
> C7 0.846502 4.813604 2.580240
> C8 3.484037 6.273535 3.304723
> O9 0.305811 3.842725 1.572073
> O10 1.557950 5.973338 1.856863
> O11 2.069195 6.858929 3.045436
> O12 0.812962 4.588255 3.888814
> H13 -1.799332 7.338401 -1.205632
> H14 -1.385501 5.873845 -3.418541
> H15 -0.151696 3.491119 -3.233557
> H16 0.681717 2.593279 -0.817790
> H17 -0.978854 6.451614 1.181861
> H18 3.979469 6.976323 4.169025
> H19 3.427689 5.126446 3.716237
> H20 4.183672 6.310767 2.305068
> }
>
> basis={default=midi}
>
> {rhf
> wf,88,1,0
> save,2100.2
> }
>
> !Make fock matrix from calculated orbitals
>
> {matrop
> load,orbitals,orb,2100.2
> dens,dmat,orbitals,44
> fock,occfock,dmat
> save,occfock,3001.2,fock
> }
>
> !Make projector onto virtual orbital space sum_virt |virt><virt|
>
> do iorb=45,124
>
> if (iorb.eq.45) then
> {matrop
> load,orbitals,orb,2100.2
> oprd,proj,orbitals,iorb.1,iorb.1,1.0
> save,proj,3002.2,triang
> }
> else
> {matrop
> load,proj,triang,3002.2
> load,orbitals,orb,2100.2
> oprd,proj,orbitals,iorb.1,iorb.1,1.0
> save,proj,3002.2,triang
> }
> endif
>
> enddo
>
> !Make Projector onto occupied orbital space sum_occ |occ><occ|
>
> do iorb=1,44
>
> if (iorb.eq.1) then
> {matrop
> load,orbitals,orb,2100.2
> oprd,proj,orbitals,iorb.1,iorb.1,1.0
> save,proj,3003.2,triang
> }
> else
> {matrop
> load,proj,triang,3003.2
> load,orbitals,orb,2100.2
> oprd,proj,orbitals,iorb.1,iorb.1,1.0
> save,proj,3003.2,triang
> }
> endif
>
> enddo
>
> !Make averaged density matrix for hole states (1/nholes)*sum_hole |hole><hole|
>
> do iorb=41,44
>
> if (iorb.ne.41) then
> {matrop
> load,orbitals,orb,2100.2
> oprd,holedens,orbitals,iorb.1,iorb.1,1.0/(end-(start-1))
> save,holedens,3004.2,density
> }
> else
> {matrop
> load,holedens,den,3004.2
> load,orbitals,orb,2100.2
> oprd,holedens,orbitals,iorb.1,iorb.1,1.0/(end-(start-1))
> save,holedens,3004.2,density
> }
> endif
>
> enddo
>
> !Make N-1 electron fock matrix for virtual orbitals
>
> {matrop
> load,holedens,3004.2,density
> load,occfock,3001.2,fock
> coul,Jhole,holedens
> exch,Khole,holedens
> add,holefock,1.0,occfock,-1.0,Jhole,2.0,Khole
> save,holefock,3005.2,fock
> }
>
> !form new total fock matrix |occ>F_N<occ| + |virt>F_N-1<virt|, diagonalize and save eigenvectors (with printing)
>
> {matrop
> load,occproj,triang,3003.2
> load,virtproj,triang,3002.2
> load,occfock,fock,3001.2
> load,holefock,fock,3005.2
> tran,occfockp,occfock,occproj
> tran,holefockp,holefock,virtproj
> add,fullfock,,occfockp,,holefockp
> diag,ivos,ives,fullfock,2
> save,ivos,2200.2,orbitals
> }
>
> !Use OCC+IVO set in a CAS-CI
>
> {mcscf
> start,2200.2
> occ,48
> closed,40
> dont,orbital
> state,10
> natorb,2400.2
> }
>
> !Take a look!
>
> put,molden,mpc.ivo-casci.midi.molden;orb,2400.2
>
> ---
>
> Variables initialized (516), CPU time= 0.01 sec
> Commands initialized (293), CPU time= 0.02 sec, 434 directives.
> Default parameters read. Elapsed time= 0.23 sec
> Checking input...
>
> Unknown directive OPRD for command MATROP
>
> Unknown directive OPRD for command MATROP
>
> Unknown directive OPRD for command MATROP
>
> Unknown directive OPRD for command MATROP
>
> Unknown directive OPRD for command MATROP
>
> Unknown directive OPRD for command MATROP
>
> GA ERROR checkinp on processor 0
>
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