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Add regtests for ROKS: MO_CUBES & LOCALIZE WANNIER

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Ilya Fedorov 2023-11-15 20:05:36 +03:00 • committed by Matthias Krack
parent 102fcf359c
commit 79e602843f
3 changed files with 125 additions and 0 deletions
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63
tests/QS/regtest-lsroks/O2_loc_wan_jac.inp Normal file
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! Test PRINT WANNIER_CENTERS, the program should rotate only double occupied orbital, and print centers for all orbitals, including SOMO-1
&GLOBAL
PROJECT O2
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
MULTIP 3
ROKS
&LOW_SPIN_ROKS
! Singlet: E(s) = E(t) - 2*E(t) + 2*E(m) = 2*E(m) - E(t)
ENERGY_SCALING -2.0 2.0
SPIN_CONFIGURATION 1 1 ! (t)
SPIN_CONFIGURATION 1 2 ! (m)
&END
&LOCALIZE
METHOD JACOBI ! for ROKS only JACOBI or NONE
&PRINT
&WANNIER_CENTERS
IONS+CENTERS TRUE
&END WANNIER_CENTERS
&END PRINT
&END LOCALIZE
&MGRID
CUTOFF 280
&END MGRID
&QS
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
MAX_SCF 3
&OT
ROTATION
&END
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 1
&END
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 6.0
&END CELL
&KIND O
BASIS_SET DZVP-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&COORD
O 0.000000 0.000000 0.608000
O 0.000000 0.000000 -0.608000
&END COORD
&END SUBSYS
&END FORCE_EVAL

60
tests/QS/regtest-lsroks/O2_mo_cubes.inp Normal file
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! Test PRINT MO CUBES, the program should only output orbitals for spin-1 only
&GLOBAL
PROJECT O2
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
MULTIP 3
ROKS
&LOW_SPIN_ROKS
! Singlet: E(s) = E(t) - 2*E(t) + 2*E(m) = 2*E(m) - E(t)
ENERGY_SCALING -2.0 2.0
SPIN_CONFIGURATION 1 1 ! (t)
SPIN_CONFIGURATION 1 2 ! (m)
&END
&PRINT
&MO_CUBES
NHOMO 2 ! SOMO-1 and SOMO-2
&END MO_CUBES
&END PRINT
&MGRID
CUTOFF 280
&END MGRID
&QS
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
MAX_SCF 3
&OT
ROTATION
&END
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 1
&END
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 6.0
&END CELL
&KIND O
BASIS_SET DZVP-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&COORD
O 0.000000 0.000000 0.608000
O 0.000000 0.000000 -0.608000
&END COORD
&END SUBSYS
&END FORCE_EVAL

2
tests/QS/regtest-lsroks/TEST_FILES
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@ -1,5 +1,7 @@
O2.inp 1 1e-12 -31.38777641185785
O2_pbe0.inp 1 1e-12 -31.93896892726076
O2_loc_wan_jac.inp 99 1e-10 13.2816505274
O2_mo_cubes.inp 11 1e-12 -31.387776411857825
ch2o_rs.inp 1 2e-08 -22.5843713873
ch2o_hf.inp 1 2e-08 -22.0854638839
#EOF