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|
*-------------------------------------------------------------------------------
* System: 2 PSB2 molecules
* Basis: ANO-R1
* Features tested: Frenkel exciton energies with hdf5 files
* Responsible person: I. Fdez. Galván, Luca De Vico
*-------------------------------------------------------------------------------
> IF ($MOLCAS_NPROCS != 1)
> EXIT 36
> ENDIF
* Test HDF5 support
> RM -FORCE TEST_HDF5
> IF ( $MOLCAS_DRIVER = UNKNOWN_VARIABLE )
> EXPORT MOLCAS_DRIVER=molcas
> ENDIF
> SHELL $MOLCAS_DRIVER have_feature hdf5 || touch TEST_HDF5
> IF ( -FILE TEST_HDF5 )
> EXIT 36
> ENDIF
* Test also mort support
> IF ( -FILE $MOLCAS/Tools/mort/mort.py )
> GOTO HAVE_MORT
> ENDIF
> EXIT 36
> LABEL HAVE_MORT
> SHELL sh create_test_numpy_h5py $MOLCAS/Tools/mort/mort.py
> SHELL ./test_numpy_h5py.py || touch TEST_NUMPY_H5PY
> IF ( -FILE TEST_NUMPY_H5PY )
> EXIT 36
> ENDIF
>FILE create_test_numpy_h5py
head -n 1 $1 > test_numpy_h5py.py
echo "import numpy" >> test_numpy_h5py.py
echo "import h5py" >> test_numpy_h5py.py
chmod +x test_numpy_h5py.py
>EOF
> FILE PSB2-A.xyz
10
C -1.03593 1.05292 0.0
C -2.33477 0.74532 0.0
H -2.66757 -0.28790 0.0
H -3.07916 1.53468 0.0
C 0.00000 0.00000 0.0
H -0.74127 2.09795 0.0
N 1.24994 0.30115 0.0
H -0.29616 -1.04567 0.0
H 1.56256 1.28304 0.0
H 1.95992 -0.44520 0.0
> EOF
> FILE PSB2-B.xyz
10
C -1.03593 1.05292 3.5
C -2.33477 0.74532 3.5
H -2.66757 -0.28790 3.5
H -3.07916 1.53468 3.5
C 0.00000 0.00000 3.5
H -0.74127 2.09795 3.5
N 1.24994 0.30115 3.5
H -0.29616 -1.04567 3.5
H 1.56256 1.28304 3.5
H 1.95992 -0.44520 3.5
> EOF
> COPY PSB2-A.xyz .
> COPY PSB2-B.xyz .
***** SYSTEM A ******
&GATEWAY
Coord = PSB2-A.xyz
Basis = ANO-R1
NoMove
Group = NoSym
RICD
&SEWARD
&SCF
Charge = 1
&RASSCF
File = $Project.scf.h5
Charge = 1
NActEl = 4
RAS2 = 4
StAverage = 3
Alter = 2
1 13 14
1 17 20
&CASPT2
File = $Project.rasscf.h5
Multistate = all
> COPY $Project.caspt2.h5 MonA.caspt2.h5
* System B is identical but translated 3.5 Å
> EXEC $MOLCAS/Tools/mort/mort.py -t 0.0 0.0 6.6140414362 MonA.caspt2.h5 MonB.caspt2.h5
***** INTEGRALS OF A+B PART 1 ******
&GATEWAY
Coord = PSB2-A.xyz
Coord = PSB2-B.xyz
BSSE = 1
Basis = ANO-R1
NoMove
Group = NoSym
RICD
&SEWARD
> COPY $Project.RunFile AUXRFIL1
***** SYSTEM A ******
&GATEWAY
Coord = PSB2-A.xyz
Basis = ANO-R1
NoMove
Group = NoSym
&SEWARD
FakeRICD
> COPY MonA.caspt2.h5 JOB001
&RASSI
NrOfJobIph = 1 all
TRD1
TRDI
MonA
***** INTEGRALS OF A+B PART 2 ******
&GATEWAY
Coord = PSB2-A.xyz
Coord = PSB2-B.xyz
BSSE = 2
Basis = ANO-R1
NoMove
Group = Nosym
&SEWARD
FakeRICD
> COPY $Project.RunFile AUXRFIL2
***** SYSTEM B ******
&GATEWAY
Coord = PSB2-B.xyz
Basis = ANO-R1
NoMove
Group = Nosym
&SEWARD
FakeRICD
> COPY MonB.caspt2.h5 JOB001
&RASSI
NrOfJobIph = 1 all
TRD1
TRDI
MonB
Excitonics
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.10-239-gf52005b23
* Linux otis 5.15.0-119-generic #129-Ubuntu SMP Fri Aug 2 19:25:20 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Fri Oct 25 17:26:19 2024
*
#>> 1
#> POTNUC="111.651187355554"/12
#>> 2
#> SEWARD_MLTPL1X="-1.957623985612"/5
#> SEWARD_KINETIC="23350.035000000014"/5
#> SEWARD_ATTRACT="-1202.220594042906"/5
#> POTNUC="111.651187355554"/12
#> SEWARD_MLTPL1X="-1.957623985612"/5
#> SEWARD_KINETIC="16.117924744635"/5
#> SEWARD_ATTRACT="-41.710995025252"/5
#>> 3
#> SCF_ITER="11"/8
#> E_SCF="-171.424417790734"/4
#> MLTPL__0="1"/2
#> MLTPL__1[0]="-0.040231634364"/2
#> MLTPL__1[1]="0.586769766465"/2
#> MLTPL__1[2]="-0.000000000000"/2
#> MLTPL__2[0]="12.417202928342"/2
#> MLTPL__2[1]="-2.292330373136"/2
#> MLTPL__2[2]="-0.000000000000"/2
#> MLTPL__2[3]="-0.727298143940"/2
#> MLTPL__2[4]="-0.000000000000"/2
#> MLTPL__2[5]="-11.689904784402"/2
#>> 4
#> RASSCF_ITER="11"/8
#> E_RASSCF[0]="-171.458318995726"/4
#> E_RASSCF[1]="-171.211699259610"/4
#> E_RASSCF[2]="-171.153757226879"/4
#> MLTPL__0="1"/2
#> MLTPL__1[0]="0.502434965811"/2
#> MLTPL__1[1]="0.543123214267"/2
#> MLTPL__1[2]="-0.000000000000"/2
#> MLTPL__2[0]="12.555691829466"/2
#> MLTPL__2[1]="-2.090101238966"/2
#> MLTPL__2[2]="-0.000000000000"/2
#> MLTPL__2[3]="-1.052769138647"/2
#> MLTPL__2[4]="-0.000000000000"/2
#> MLTPL__2[5]="-11.502922690819"/2
#> MLTPL__0="1"/2
#> MLTPL__1[0]="-1.266338548353"/2
#> MLTPL__1[1]="1.383268974822"/2
#> MLTPL__1[2]="-0.000000000000"/2
#> MLTPL__2[0]="12.684396601941"/2
#> MLTPL__2[1]="-2.340642245017"/2
#> MLTPL__2[2]="-0.000000000000"/2
#> MLTPL__2[3]="-1.424600435431"/2
#> MLTPL__2[4]="0.000000000000"/2
#> MLTPL__2[5]="-11.259796166509"/2
#> MLTPL__0="1"/2
#> MLTPL__1[0]="1.217486783489"/2
#> MLTPL__1[1]="0.745372498479"/2
#> MLTPL__1[2]="-0.000000000000"/2
#> MLTPL__2[0]="12.859398849356"/2
#> MLTPL__2[1]="-3.139663201136"/2
#> MLTPL__2[2]="-0.000000000000"/2
#> MLTPL__2[3]="-1.199208055993"/2
#> MLTPL__2[4]="0.000000000000"/2
#> MLTPL__2[5]="-11.660190793363"/2
#>> 5
#> E_CASPT2="-171.991723905022"/4
#> E_CASPT2="-171.780368825108"/4
#> E_CASPT2="-171.691979629057"/4
#> E_MSPT2[0]="-171.992766270619"/4
#> E_MSPT2[1]="-171.785220023529"/4
#> E_MSPT2[2]="-171.686086065039"/4
#>> 6
#> POTNUC="111.651187355554"/12
#>> 7
#> SEWARD_MLTPL1X="-1.957623985612"/5
#> SEWARD_KINETIC="23350.035000000014"/5
#> SEWARD_ATTRACT="-4.224243148832"/5
#> POTNUC="111.651187355554"/12
#> SEWARD_MLTPL1X="-1.957623985612"/5
#> SEWARD_KINETIC="16.117924744635"/5
#> SEWARD_ATTRACT="-4.224243146142"/5
#>> 8
#> POTNUC="111.651187355554"/12
#>> 9
#> SEWARD_MLTPL1X="-1.957623985612"/5
#> SEWARD_KINETIC="23350.035000000014"/5
#> SEWARD_ATTRACT="-1202.220594042906"/5
#> POTNUC="111.651187355554"/12
#> SEWARD_MLTPL1X="-1.957623985612"/5
#> SEWARD_KINETIC="16.117924744635"/5
#> SEWARD_ATTRACT="-41.710995025252"/5
#>> 10
#> E_RASSI[0]="-171.992766270619"/7
#> E_RASSI[1]="-171.785220023529"/7
#> E_RASSI[2]="-171.686086065039"/7
#> TMS(SF,LEN)="0.657817812889"/6
#> TMS(SF,LEN)="0.084621402250"/6
#> TMS(SF,LEN)="0.004042085169"/6
#> TVC(SF,LEN)="2.180424242031"/6
#> TVC(SF,LEN)="0.643343423091"/6
#> TVC(SF,LEN)="0.247307413566"/6
#> TMS(SF,VEL)="0.654736725458"/6
#> TMS(SF,VEL)="0.080779020987"/6
#> TMS(SF,VEL)="0.022116109426"/6
#>> 11
#> POTNUC="111.651187355554"/12
#>> 12
#> SEWARD_MLTPL1X="-1.957623985612"/5
#> SEWARD_KINETIC="23350.035000000014"/5
#> SEWARD_ATTRACT="-1202.220594042906"/5
#> POTNUC="111.651187355554"/12
#> SEWARD_MLTPL1X="-1.957623985612"/5
#> SEWARD_KINETIC="16.117924744635"/5
#> SEWARD_ATTRACT="-41.710995025252"/5
#>> 13
#> POTNUC="111.651187355554"/12
#>> 14
#> SEWARD_MLTPL1X="-1.957623985612"/5
#> SEWARD_KINETIC="23350.035000000014"/5
#> SEWARD_ATTRACT="-1202.220594042906"/5
#> POTNUC="111.651187355554"/12
#> SEWARD_MLTPL1X="-1.957623985612"/5
#> SEWARD_KINETIC="16.117924744635"/5
#> SEWARD_ATTRACT="-41.710995025252"/5
#>> 15
#> E_RASSI[0]="-171.992766270619"/7
#> E_RASSI[1]="-171.785220023529"/7
#> E_RASSI[2]="-171.686086065039"/7
#> TMS(SF,LEN)="0.657817812889"/6
#> TMS(SF,LEN)="0.084621402250"/6
#> TMS(SF,LEN)="0.004042085169"/6
#> TVC(SF,LEN)="2.180424242031"/6
#> TVC(SF,LEN)="0.643343423091"/6
#> TVC(SF,LEN)="0.247307413566"/6
#> TMS(SF,VEL)="0.654736725458"/6
#> TMS(SF,VEL)="0.080779020987"/6
#> TMS(SF,VEL)="0.022116109426"/6
#> E_FRENKEL[0]="-0.010348551159"/6
#> E_FRENKEL[1]="5.227264443265"/6
#> E_FRENKEL[2]="5.717035416027"/6
#> E_FRENKEL[3]="8.299071114076"/6
#> E_FRENKEL[4]="8.444229203296"/6
#> FRENKEL_OSCSTR[0]="0.0"/6
#> FRENKEL_OSCSTR[1]="1.314118236719"/6
#> FRENKEL_OSCSTR[2]="0.0"/6
#> FRENKEL_OSCSTR[3]="0.190324904154"/6
#> FRENKEL_OSCSTR[4]="0.0"/6
#> FRENKEL_OSCSTR[5]="0.004558846683"/6
#> FRENKEL_OSCSTR[6]="0.0"/6
#> FRENKEL_OSCSTR[7]="0.0"/6
#> FRENKEL_OSCSTR[8]="0.002959708973"/6
#> FRENKEL_OSCSTR[9]="0.0"/6
>>EOF
|
