mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 04:43:45 +01:00
beginning to introduce a factor 2 in two-rdm
This commit is contained in:
parent
c29cbc14ed
commit
fe27080069
2
external/qp2-dependencies
vendored
2
external/qp2-dependencies
vendored
@ -1 +1 @@
|
|||||||
Subproject commit ce14f57b50511825a9fedb096749200779d3f4d4
|
Subproject commit f40bde0925808bbec0424b57bfcef1b26473a1c8
|
@ -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
|
||||||
|
@ -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)
|
||||||
|
@ -2,7 +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
|
||||||
|
|
||||||
|
@ -4,8 +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
|
||||||
!
|
!
|
||||||
|
Loading…
Reference in New Issue
Block a user