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https://github.com/QuantumPackage/qp2.git
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a99cfc82aa
@ -62,6 +62,7 @@ subroutine run
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else
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else
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call H_apply_cis
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call H_apply_cis
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endif
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endif
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print*,''
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print *, 'N_det = ', N_det
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print *, 'N_det = ', N_det
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print*,'******************************'
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print*,'******************************'
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print *, 'Energies of the states:'
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print *, 'Energies of the states:'
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@ -69,11 +70,13 @@ subroutine run
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print *, i, CI_energy(i)
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print *, i, CI_energy(i)
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enddo
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enddo
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if (N_states > 1) then
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if (N_states > 1) then
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print*,'******************************'
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print*,''
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print*,'Excitation energies '
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print*,'******************************************************'
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print*,'Excitation energies (au) (eV)'
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do i = 2, N_states
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do i = 2, N_states
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print*, i ,CI_energy(i) - CI_energy(1)
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print*, i ,CI_energy(i) - CI_energy(1), (CI_energy(i) - CI_energy(1))/0.0367502d0
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enddo
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enddo
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print*,''
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endif
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endif
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call ezfio_set_cis_energy(CI_energy)
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call ezfio_set_cis_energy(CI_energy)
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@ -51,11 +51,24 @@
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if(cfg_seniority_index(i+2) > ncfgpersomo) then
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if(cfg_seniority_index(i+2) > ncfgpersomo) then
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ncfgpersomo = cfg_seniority_index(i+2)
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ncfgpersomo = cfg_seniority_index(i+2)
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else
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else
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k = 0
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! l = i+k+2
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do while(cfg_seniority_index(i+2+k) < ncfgpersomo)
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! Loop over l with a constraint to ensure that l <= size(cfg_seniority_index,1)-1
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k = k + 2
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! Old version commented just below
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ncfgpersomo = cfg_seniority_index(i+2+k)
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do l = min(size(cfg_seniority_index,1)-1, i+2), size(cfg_seniority_index,1)-1, 2
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if (cfg_seniority_index(l) >= ncfgpersomo) then
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ncfgpersomo = cfg_seniority_index(l)
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endif
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enddo
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enddo
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!k = 0
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!if ((i+2+k) < size(cfg_seniority_index,1)) then
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! do while(cfg_seniority_index(i+2+k) < ncfgpersomo)
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! k = k + 2
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! if ((i+2+k) >= size(cfg_seniority_index,1)) then
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! exit
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! endif
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! ncfgpersomo = cfg_seniority_index(i+2+k)
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! enddo
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!endif
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endif
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endif
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endif
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endif
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ncfg = ncfgpersomo - ncfgprev
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ncfg = ncfgpersomo - ncfgprev
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@ -74,11 +87,24 @@
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if(cfg_seniority_index(i+2) > ncfgprev) then
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if(cfg_seniority_index(i+2) > ncfgprev) then
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ncfgprev = cfg_seniority_index(i+2)
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ncfgprev = cfg_seniority_index(i+2)
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else
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else
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k = 0
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! l = i+k+2
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do while(cfg_seniority_index(i+2+k) < ncfgprev)
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! Loop over l with a constraint to ensure that l <= size(cfg_seniority_index,1)-1
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k = k + 2
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! Old version commented just below
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ncfgprev = cfg_seniority_index(i+2+k)
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do l = min(size(cfg_seniority_index,1)-1, i+2), size(cfg_seniority_index,1)-1, 2
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if (cfg_seniority_index(l) >= ncfgprev) then
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ncfgprev = cfg_seniority_index(l)
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endif
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enddo
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enddo
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!k = 0
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!if ((i+2+k) < size(cfg_seniority_index,1)) then
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! do while(cfg_seniority_index(i+2+k) < ncfgprev)
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! k = k + 2
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! if ((i+2+k) >= size(cfg_seniority_index,1)) then
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! exit
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! endif
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! ncfgprev = cfg_seniority_index(i+2+k)
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! enddo
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!endif
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endif
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endif
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enddo
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enddo
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END_PROVIDER
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END_PROVIDER
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