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Printing of components of energy:
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@ -43,4 +43,57 @@ BEGIN_PROVIDER [ double precision, S2_matrix_all_dets,(N_det,N_det) ]
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!$OMP END PARALLEL DO
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!$OMP END PARALLEL DO
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END_PROVIDER
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END_PROVIDER
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subroutine print_energy_components()
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implicit none
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BEGIN_DOC
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! Prints the different components of the energy.
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END_DOC
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integer, save :: ifirst = 0
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double precision :: Vee, Ven, Vnn, Vecp, T, f
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integer :: i,j,k
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Vnn = nuclear_repulsion
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print *, 'Energy components'
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print *, '================='
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print *, ''
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do k=1,N_states
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Ven = 0.d0
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Vecp = 0.d0
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T = 0.d0
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do j=1,mo_num
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do i=1,mo_num
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f = one_e_dm_mo_alpha(i,j,k) + one_e_dm_mo_beta(i,j,k)
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Ven = Ven + f * mo_integrals_n_e(i,j)
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Vecp = Vecp + f * mo_pseudo_integrals(i,j)
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T = T + f * mo_kinetic_integrals(i,j)
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enddo
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enddo
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Vee = psi_energy(k) - Ven - Vecp - T
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if (ifirst == 0) then
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ifirst = 1
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print *, 'Vnn : Nucleus-Nucleus potential energy'
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print *, 'Ven : Electron-Nucleus potential energy'
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print *, 'Vee : Electron-Electron potential energy'
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print *, 'Vecp : Potential energy of the pseudo-potentials'
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print *, 'T : Electronic kinetic energy'
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print *, ''
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endif
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print *, 'State ', k
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print *, '---------'
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print *, ''
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print *, 'Vnn = ', Vnn
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print *, 'Ven = ', Ven
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print *, 'Vee = ', Vee
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print *, 'Vecp = ', Vecp
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print *, 'T = ', T
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print *, ''
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enddo
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print *, ''
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end
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@ -31,18 +31,19 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_
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write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
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write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
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write(*,fmt)
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write(*,fmt)
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write(fmt,*) '(12X,', N_states_p, '(6X,A7,1X,I6,10X))'
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write(fmt,*) '(13X,', N_states_p, '(6X,A7,1X,I6,10X))'
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write(*,fmt) ('State',k, k=1,N_states_p)
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write(*,fmt) ('State',k, k=1,N_states_p)
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write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
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write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
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write(*,fmt)
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write(*,fmt)
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write(fmt,*) '(A12,', N_states_p, '(1X,F14.8,15X))'
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write(fmt,*) '(A13,', N_states_p, '(1X,F14.8,15X))'
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write(*,fmt) '# E ', e_(1:N_states_p)
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write(*,fmt) '# E ', e_(1:N_states_p)
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if (N_states_p > 1) then
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if (N_states_p > 1) then
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write(*,fmt) '# Excit. (au)', e_(1:N_states_p)-e_(1)
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write(*,fmt) '# Excit. (au)', e_(1:N_states_p)-e_(1)
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write(*,fmt) '# Excit. (eV)', (e_(1:N_states_p)-e_(1))*27.211396641308d0
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write(*,fmt) '# Excit. (eV)', (e_(1:N_states_p)-e_(1))*27.211396641308d0
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endif
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endif
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write(fmt,*) '(A13,', 2*N_states_p, '(1X,F14.8))'
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write(fmt,*) '(A13,', 2*N_states_p, '(1X,F14.8))'
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write(*,fmt) '# PT2'//pt2_string, (pt2_(k), error_(k), k=1,N_states_p)
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write(*,fmt) '# PT2 '//pt2_string, (pt2_(k), error_(k), k=1,N_states_p)
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write(*,fmt) '# rPT2'//pt2_string, (pt2_(k)*f(k), error_(k)*f(k), k=1,N_states_p)
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write(*,'(A)') '#'
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write(*,'(A)') '#'
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write(*,fmt) '# E+PT2 ', (e_(k)+pt2_(k),error_(k), k=1,N_states_p)
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write(*,fmt) '# E+PT2 ', (e_(k)+pt2_(k),error_(k), k=1,N_states_p)
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write(*,fmt) '# E+rPT2 ', (e_(k)+pt2_(k)*f(k),error_(k)*f(k), k=1,N_states_p)
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write(*,fmt) '# E+rPT2 ', (e_(k)+pt2_(k)*f(k),error_(k)*f(k), k=1,N_states_p)
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@ -97,5 +98,7 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_
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enddo
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enddo
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endif
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endif
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call print_energy_components()
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end subroutine
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end subroutine
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