PTEROSOR/QuAcK
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BeO

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This commit is contained in:
Pierre-Francois Loos 2022-11-29 16:01:02 +01:00
parent f549c62d5c
commit 733e2794ec
4 changed files with 9 additions and 11 deletions
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2
input/methods
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@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
F F F T F F F F T F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F F F F
# * unrestricted version available # * unrestricted version available

4
input/options
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@ -1,5 +1,5 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
512 0.0000001 T 0 1 1 F 0.0 F 512 0.0000001 T 5 1 1 F 0.0 F
# MP: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
@ -9,7 +9,7 @@
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg # GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 T 0.0 3 F 256 0.00001 T 5 T 0.0 3 F
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg # GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg
25 0.00001 T 5 T 0.0 F F F F F F 256 0.00001 T 5 T 0.01 F F F F F F
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg # GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
10 0.00001 T 5 T 0.0 F F 10 0.00001 T 5 T 0.0 F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS

4
mol/BeO.xyz Normal file
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@ -0,0 +1,4 @@
2
Be 0.0 0.0 0.0
O 0.0 0.0 1.3308

10
src/utils/DIIS_extrapolation.f90
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@ -45,17 +45,11 @@ subroutine DIIS_extrapolation(rcond,n_err,n_e,n_diis,error,e,error_in,e_inout)
! Solve linear system ! Solve linear system
call easy_linear_solve(n_diis+1,A,b,w) ! call easy_linear_solve(n_diis+1,A,b,w)
! call linear_solve(n_diis+1,A,b,w,rcond) call linear_solve(n_diis+1,A,b,w,rcond)
call matout(n_diis+1,1,w)
! Extrapolate ! Extrapolate
! print*,e_inout
e_inout(:) = matmul(w(1:n_diis),transpose(e(:,1:n_diis))) e_inout(:) = matmul(w(1:n_diis),transpose(e(:,1:n_diis)))
! print*,e_inout
end subroutine DIIS_extrapolation end subroutine DIIS_extrapolation