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beginning to introduce a factor 2 in two-rdm

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eginer 2023-02-27 15:27:39 +01:00
parent c29cbc14ed
commit fe27080069
6 changed files with 10 additions and 8 deletions
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2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit ce14f57b50511825a9fedb096749200779d3f4d4 Subproject commit f40bde0925808bbec0424b57bfcef1b26473a1c8

2
src/basis_correction/TODO
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@ -1 +1,3 @@
change all correlation functionals with the pbe_on_top general 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

6
src/basis_correction/print_routine.irp.f
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@ -18,7 +18,7 @@ subroutine print_basis_correction
print*, '' print*, ''
print*, 'For more details look at Journal of Chemical Physics 149, 194301 1-15 (2018) ' 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*, ' Journal of Physical Chemistry Letters 10, 2931-2937 (2019) '
print*, ' ???REF SC?' print*, ' Journal of Chemical Physics 152, 174104 (2020) '
print*, '****************************************' print*, '****************************************'
print*, '****************************************' print*, '****************************************'
print*, 'mu_of_r_potential = ',mu_of_r_potential print*, 'mu_of_r_potential = ',mu_of_r_potential
@ -56,14 +56,14 @@ subroutine print_basis_correction
print*,'' print*,''
print*,'********************************************' 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' print*,'PBE at mu=0, extrapolated ontop pair density at large mu, usual spin-polarization'
do istate = 1, N_states 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) write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-OT , state ',istate,' = ',ecmd_pbe_on_top_mu_of_r(istate)
enddo enddo
print*,'' print*,''
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' print*,'PBE at mu=0, extrapolated ontop pair density at large mu, and ZERO SPIN POLARIZATION'
do istate = 1, N_states 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) write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD SU-PBE-OT , state ',istate,' = ',ecmd_pbe_on_top_su_mu_of_r(istate)

2
src/two_body_rdm/example.irp.f
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@ -120,7 +120,7 @@ subroutine routine_active_only
wee_ab(istate) += vijkl * rdmab wee_ab(istate) += vijkl * rdmab
wee_aa(istate) += vijkl * rdmaa wee_aa(istate) += vijkl * rdmaa
wee_bb(istate) += vijkl * rdmbb wee_bb(istate) += vijkl * rdmbb
wee_tot(istate) += vijkl * rdmtot wee_tot(istate) += vijkl * rdmtot
enddo enddo
enddo enddo

2
src/two_body_rdm/test_2_rdm.irp.f
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@ -2,7 +2,7 @@ program test_2_rdm
implicit none implicit none
read_wf = .True. read_wf = .True.
touch read_wf touch read_wf
call routine_active_only ! call routine_active_only
call routine_full_mos call routine_full_mos
end end

4
src/two_rdm_routines/davidson_like_2rdm.irp.f
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@ -4,8 +4,8 @@ subroutine orb_range_2_rdm_openmp(big_array,dim1,norb,list_orb,ispin,u_0,N_st,sz
BEGIN_DOC BEGIN_DOC
! if ispin == 1 :: alpha/alpha 2rdm ! if ispin == 1 :: alpha/alpha 2rdm
! == 2 :: beta /beta 2rdm ! == 2 :: beta /beta 2rdm
! == 3 :: alpha/beta 2rdm ! == 3 :: alpha/beta + beta/alpha 2rdm
! == 4 :: spin traced 2rdm :: aa + bb + 0.5 (ab + ba)) ! == 4 :: spin traced 2rdm :: aa + bb + ab + ba
! !
! Assumes that the determinants are in psi_det ! Assumes that the determinants are in psi_det
! !