mirror of https://github.com/abinit/abinit.git
87 lines
2.3 KiB
Plaintext
87 lines
2.3 KiB
Plaintext
# H2. Interface with CC4S code (NC pseudos)
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# Test in particular NO time-reversal symmetry with Hartree-Fock
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iomode 1
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enunit 2
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ixc 40 # HF
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# Number of datasets: 2-step calculation
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ndtset 3 jdtset 1 2 3
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gw_icutcoul 0
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icutcoul 0
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rcut 5.0
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kptopt 1
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ngkpt 1 1 1 # Number of grid points for k-point generation
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nshiftk 1
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shiftk 0 0 0 # Mesh centered on gamma
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istwfk *1 # Use time-reversal symmetry for HF Gamma-only
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nsym 1
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# Definition of the plane-wave basis set
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ecut 20.0 # This should be used to reach convergence.
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####################
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# Dataset 1: true SCF run
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####################
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nband1 2 # Number of bands in the ground state calculations
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toldfe1 1.0e-6 # Tolerance to stop SCF cycles
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nstep1 20
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####################
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# Dataset 2: fake SCF to obtain the empty states iteratively
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####################
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nband2 24 # Number of bands
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toldfe2 1.0e-12 # Tolerance to stop SCF cycles
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nnsclo2 12
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nstep2 1
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getwfk_filepath2 "t11o_DS1_WFK"
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###########################################
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# Dataset 3: CC4S interface
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###########################################
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optdriver3 6 # Activate GWR code
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gwr_task3 "CC4S_FROM_WFK" # Enter Abinit -> CC4S interface
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getden3 1
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nband3 20 # Number of (occ + empty) bands used to compute the oscillator matrix elements
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ecuteps3 20.
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getwfk_filepath3 "t11o_DS2_WFK"
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# Definition of the unit cell: simple cubic
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acell 3*10.00 # Experimental lattice constants in Bohr
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# Definition of the atom types
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ntypat 1
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znucl 1
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# Definition of the atoms
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natom 2
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typat 1 1
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xcart 5. 5. 4.65
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5. 5. 5.35 angstrom
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pp_dirpath "$ABI_PSPDIR/Psdj_nc_sr_04_pbe_std_psp8/"
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pseudos "H.psp8"
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% exclude_builders = eos_nvhpc_23.9_elpa
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#%% [files]
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#%% files_to_test =
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#%% t11.abo, tolnlines= 15, tolabs= 1.2e-09, tolrel= 1.0
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = F. Bruneval, M. Giantomassi
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#%% keywords = NC, CC4S
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#%% description = Hartree-Fock without time-reversal, then CC4S output
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#%%<END TEST_INFO>
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