LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-18 12:03:57 +01:00
Code Issues Releases Wiki Activity

moved psi_energy

Browse Source
This commit is contained in:
Anthony Scemama 2016-09-22 16:26:54 +02:00
parent 2d8b3f75f3
commit 402a16fbd4
2 changed files with 7 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

7
src/Davidson/u0Hu0.irp.f
View File

@ -187,4 +187,11 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
deallocate (shortcut, sort_idx, sorted, version) deallocate (shortcut, sort_idx, sorted, version)
end end
BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ]
implicit none
BEGIN_DOC
! Energy of the current wave function
END_DOC
call u_0_H_u_0_nstates(psi_energy,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size)
END_PROVIDER

7
src/Determinants/slater_rules.irp.f
View File

@ -1747,10 +1747,3 @@ subroutine get_phase(key1,key2,phase,Nint)
call get_excitation(key1, key2, exc, degree, phase, Nint) call get_excitation(key1, key2, exc, degree, phase, Nint)
end end
BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ]
implicit none
BEGIN_DOC
! Energy of the current wave function
END_DOC
call u_0_H_u_0_nstates(psi_energy,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size)
END_PROVIDER