From fe27080069d6685ff1ff94fa9ce1d78d6cc853c2 Mon Sep 17 00:00:00 2001 From: eginer Date: Mon, 27 Feb 2023 15:27:39 +0100 Subject: [PATCH] beginning to introduce a factor 2 in two-rdm --- external/qp2-dependencies | 2 +- src/basis_correction/TODO | 2 ++ src/basis_correction/print_routine.irp.f | 6 +++--- src/two_body_rdm/example.irp.f | 2 +- src/two_body_rdm/test_2_rdm.irp.f | 2 +- src/two_rdm_routines/davidson_like_2rdm.irp.f | 4 ++-- 6 files changed, 10 insertions(+), 8 deletions(-) diff --git a/external/qp2-dependencies b/external/qp2-dependencies index ce14f57b..f40bde09 160000 --- a/external/qp2-dependencies +++ b/external/qp2-dependencies @@ -1 +1 @@ -Subproject commit ce14f57b50511825a9fedb096749200779d3f4d4 +Subproject commit f40bde0925808bbec0424b57bfcef1b26473a1c8 diff --git a/src/basis_correction/TODO b/src/basis_correction/TODO index e28d593a..36c438c8 100644 --- a/src/basis_correction/TODO +++ b/src/basis_correction/TODO @@ -1 +1,3 @@ change all correlation functionals with the pbe_on_top general +factor 2 in two-rdm involved in: + on-top, mu(r), pbe-on-top, sc_basis_corr and so on diff --git a/src/basis_correction/print_routine.irp.f b/src/basis_correction/print_routine.irp.f index 67c5c6c2..c2558d22 100644 --- a/src/basis_correction/print_routine.irp.f +++ b/src/basis_correction/print_routine.irp.f @@ -18,7 +18,7 @@ subroutine print_basis_correction print*, '' print*, 'For more details look at Journal of Chemical Physics 149, 194301 1-15 (2018) ' print*, ' Journal of Physical Chemistry Letters 10, 2931-2937 (2019) ' - print*, ' ???REF SC?' + print*, ' Journal of Chemical Physics 152, 174104 (2020) ' print*, '****************************************' print*, '****************************************' print*, 'mu_of_r_potential = ',mu_of_r_potential @@ -56,14 +56,14 @@ subroutine print_basis_correction print*,'' print*,'********************************************' print*,'********************************************' - print*,'+) PBE-on-top Ecmd functional : (??????? REF-SCF ??????????)' + print*,'+) PBE-on-top Ecmd functional : JCP, 152, 174104 (2020) ' print*,'PBE at mu=0, extrapolated ontop pair density at large mu, usual spin-polarization' do istate = 1, N_states write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-OT , state ',istate,' = ',ecmd_pbe_on_top_mu_of_r(istate) enddo print*,'' print*,'********************************************' - print*,'+) PBE-on-top no spin polarization Ecmd functional : (??????? REF-SCF ??????????)' + print*,'+) PBE-on-top no spin polarization Ecmd functional : JCP, 152, 174104 (2020)' print*,'PBE at mu=0, extrapolated ontop pair density at large mu, and ZERO SPIN POLARIZATION' do istate = 1, N_states write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD SU-PBE-OT , state ',istate,' = ',ecmd_pbe_on_top_su_mu_of_r(istate) diff --git a/src/two_body_rdm/example.irp.f b/src/two_body_rdm/example.irp.f index de3d97b9..67de9df4 100644 --- a/src/two_body_rdm/example.irp.f +++ b/src/two_body_rdm/example.irp.f @@ -120,7 +120,7 @@ subroutine routine_active_only wee_ab(istate) += vijkl * rdmab wee_aa(istate) += vijkl * rdmaa wee_bb(istate) += vijkl * rdmbb - wee_tot(istate) += vijkl * rdmtot + wee_tot(istate) += vijkl * rdmtot enddo enddo diff --git a/src/two_body_rdm/test_2_rdm.irp.f b/src/two_body_rdm/test_2_rdm.irp.f index 123261d8..4eb8f9f0 100644 --- a/src/two_body_rdm/test_2_rdm.irp.f +++ b/src/two_body_rdm/test_2_rdm.irp.f @@ -2,7 +2,7 @@ program test_2_rdm implicit none read_wf = .True. touch read_wf - call routine_active_only +! call routine_active_only call routine_full_mos end diff --git a/src/two_rdm_routines/davidson_like_2rdm.irp.f b/src/two_rdm_routines/davidson_like_2rdm.irp.f index 2e5aa4d1..ad7a3b21 100644 --- a/src/two_rdm_routines/davidson_like_2rdm.irp.f +++ b/src/two_rdm_routines/davidson_like_2rdm.irp.f @@ -4,8 +4,8 @@ subroutine orb_range_2_rdm_openmp(big_array,dim1,norb,list_orb,ispin,u_0,N_st,sz BEGIN_DOC ! if ispin == 1 :: alpha/alpha 2rdm ! == 2 :: beta /beta 2rdm - ! == 3 :: alpha/beta 2rdm - ! == 4 :: spin traced 2rdm :: aa + bb + 0.5 (ab + ba)) + ! == 3 :: alpha/beta + beta/alpha 2rdm + ! == 4 :: spin traced 2rdm :: aa + bb + ab + ba ! ! Assumes that the determinants are in psi_det !