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https://github.com/pfloos/quack
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BeO
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@ -13,7 +13,7 @@
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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F F F T F F
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F F T F F F
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# G0T0 evGT qsGT
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F F F
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# * unrestricted version available
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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
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512 0.0000001 T 0 1 1 F 0.0 F
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512 0.0000001 T 5 1 1 F 0.0 F
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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@ -9,7 +9,7 @@
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# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
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256 0.00001 T 5 T 0.0 3 F
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# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg
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25 0.00001 T 5 T 0.0 F F F F F F
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256 0.00001 T 5 T 0.01 F F F F F F
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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10 0.00001 T 5 T 0.0 F F
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# ACFDT: AC Kx XBS
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4
mol/BeO.xyz
Normal file
4
mol/BeO.xyz
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@ -0,0 +1,4 @@
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2
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Be 0.0 0.0 0.0
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O 0.0 0.0 1.3308
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@ -45,17 +45,11 @@ subroutine DIIS_extrapolation(rcond,n_err,n_e,n_diis,error,e,error_in,e_inout)
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! Solve linear system
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call easy_linear_solve(n_diis+1,A,b,w)
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! call linear_solve(n_diis+1,A,b,w,rcond)
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call matout(n_diis+1,1,w)
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! call easy_linear_solve(n_diis+1,A,b,w)
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call linear_solve(n_diis+1,A,b,w,rcond)
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! Extrapolate
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! print*,e_inout
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e_inout(:) = matmul(w(1:n_diis),transpose(e(:,1:n_diis)))
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! print*,e_inout
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end subroutine DIIS_extrapolation
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