LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-30 23:25:39 +01:00
Code Releases Activity

added basis_correction/print_su_pbe_ot.irp.f

Browse Source
This commit is contained in:
bpradines 2021-02-26 10:18:42 +01:00
parent f630a0aa4f
commit d6d8b0586c
1 changed files with 28 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

28
src/basis_correction/print_su_pbe_ot.irp.f Normal file
View File

@ -0,0 +1,28 @@
program basis_corr_su_pbe_ot
implicit none
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
read_wf = .True.
touch read_wf
no_core_density = .True.
touch no_core_density
if(io_mo_two_e_integrals .ne. "Read")then
provide ao_two_e_integrals_in_map
endif
provide mo_two_e_integrals_in_map
call print_su_pbe_ot
end
subroutine print_su_pbe_ot
implicit none
integer :: istate
do istate = 1, N_states
write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-UEG , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate)
enddo
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)
enddo
end