mirror of https://github.com/abinit/abinit.git
100 lines
3.1 KiB
Plaintext
100 lines
3.1 KiB
Plaintext
# Hydrogen diatomic molecule : computation of derivatives
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# of the energy, to a very high accuracy
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# Datasets 1 to 5 : GS computations at slightly different geometries,
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# for finite-difference analysis of forces, including the target
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# geometry (for dataset 3)
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# Step 6 : RF calculation
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# Note : this also tests the use of istwfk==1 in RF with
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# istwfk/=1 in the GS case.
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ndtset 6
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xred1 -0.047 0 0 0.04690 0 0
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xred2 -0.047 0 0 0.04695 0 0
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xred3 -0.047 0 0 0.047 0 0
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xred4 -0.047 0 0 0.04705 0 0
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xred5 -0.047 0 0 0.04710 0 0
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xred6 -0.047 0 0 0.047 0 0
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#Specific for RF
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rfphon6 1
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rfatpol6 2 2
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rfdir6 1 0 0
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nqpt6 1
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qpt6 0.0 0.0 0.0
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getwfk6 3
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nstep6 18
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diemix6 0.35
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diemac6 1.0
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#Backwards compatibility
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asr 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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chneut 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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#Common data
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acell 12 10 10
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amu 1.008
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diemac 1.0d0 diemix 0.5d0
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ecut 4.5
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getwfk -1
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kptopt 0
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kpt 3*0.0
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natom 2
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nband 1
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nkpt 1
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nline 3
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nsym 4 ntypat 1
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rprim 1 0 0 0 1 0 0 0 1
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symrel 1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 -1
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tnons 12*0
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nstep 12
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tolvrs 7.0d-20
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typat 2*1
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wtk 1
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znucl 1.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/1h.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t33.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% keywords = NC, DFPT
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#%% authors = Unknown
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#%% description =
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#%% H2 molecule in a big box : compute VERY accurately
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#%% the derivatives of the energy, by both symmetric finite-differences and
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#%% direct computation of forces and 2DTE.
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#%% Also test the interplay between istwfk/=1 in the GS calculation
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#%% and istwfk==1 in the RF calculation (istwfk/=1 is not yet-991020-
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#%% allowed for RF, which is a shame)
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#%% 1) Computation of the first-order derivative of the total energy
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#%% With delta(xred)=0.0002, one gets delta(etot)/delta(xred)=-3.145846551
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#%% With delta(xred)=0.0001, one gets delta(etot)/delta(xred)=-3.145836932
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#%% The combination of both results, in a higher-order finite difference
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#%% formula gives -3.145833726 . The direct computation of forces
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#%% at the target geometry gives -3.145833725869 . The agreement is perfect,
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#%% taking into account the "limited" number of digits (10) of the
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#%% finite-difference result.
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#%% 2) Computation of the second-order derivative of the total energy
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#%% With delta(xred)=0.0002, one gets delta(dedt)/delta(xred)=188.73875
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#%% With delta(xred)=0.0001, one gets delta(dedt)/delta(xred)=188.73837
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#%% The combination of both results, in a higher-order finite difference
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#%% formula gives 188.73824613 . The direct computation of 2DTE
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#%% at the target geometry gives 188.73824613046 . The agreement at the
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#%% level of 11 digits is also perfect.
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#%%<END TEST_INFO>
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