From 733e2794ec2d7c25c53ad8428bdf008aab94d97c Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 29 Nov 2022 16:01:02 +0100 Subject: [PATCH] BeO --- input/methods | 2 +- input/options | 4 ++-- mol/BeO.xyz | 4 ++++ src/utils/DIIS_extrapolation.f90 | 10 ++-------- 4 files changed, 9 insertions(+), 11 deletions(-) create mode 100644 mol/BeO.xyz diff --git a/input/methods b/input/methods index c4629c5..2aa967f 100644 --- a/input/methods +++ b/input/methods @@ -13,7 +13,7 @@ # G0F2* evGF2* qsGF2* G0F3 evGF3 F F F F F # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW - F F F T F F + F F T F F F # G0T0 evGT qsGT F F F # * unrestricted version available diff --git a/input/options b/input/options index 16d4bf1..3fc9e34 100644 --- a/input/options +++ b/input/options @@ -1,5 +1,5 @@ # 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: # CC: maxSCF thresh DIIS n_diis @@ -9,7 +9,7 @@ # GF: maxSCF thresh DIIS n_diis lin eta renorm reg 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 - 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 10 0.00001 T 5 T 0.0 F F # ACFDT: AC Kx XBS diff --git a/mol/BeO.xyz b/mol/BeO.xyz new file mode 100644 index 0000000..ed6c9bf --- /dev/null +++ b/mol/BeO.xyz @@ -0,0 +1,4 @@ +2 + +Be 0.0 0.0 0.0 +O 0.0 0.0 1.3308 diff --git a/src/utils/DIIS_extrapolation.f90 b/src/utils/DIIS_extrapolation.f90 index 5e3a986..ed5d728 100644 --- a/src/utils/DIIS_extrapolation.f90 +++ b/src/utils/DIIS_extrapolation.f90 @@ -45,17 +45,11 @@ subroutine DIIS_extrapolation(rcond,n_err,n_e,n_diis,error,e,error_in,e_inout) ! Solve linear system - call easy_linear_solve(n_diis+1,A,b,w) -! call linear_solve(n_diis+1,A,b,w,rcond) - - call matout(n_diis+1,1,w) +! call easy_linear_solve(n_diis+1,A,b,w) + call linear_solve(n_diis+1,A,b,w,rcond) ! Extrapolate -! print*,e_inout - e_inout(:) = matmul(w(1:n_diis),transpose(e(:,1:n_diis))) -! print*,e_inout - end subroutine DIIS_extrapolation