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provder for Ha to eV
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@ -74,7 +74,7 @@ subroutine run
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print*,'******************************************************'
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print*,'******************************************************'
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print*,'Excitation energies (au) (eV)'
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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), (CI_energy(i) - CI_energy(1)) * 27.211396641308d0
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print*, i ,CI_energy(i) - CI_energy(1), (CI_energy(i) - CI_energy(1)) * ha_to_ev
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enddo
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enddo
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print*,''
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print*,''
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endif
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endif
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@ -95,8 +95,8 @@ subroutine run
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print*,'******************************'
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print*,'******************************'
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print*,'Excitation energies (eV) (CISD+Q)'
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print*,'Excitation energies (eV) (CISD+Q)'
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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))*27.211396641308d0, &
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print*, i ,(CI_energy(i) - CI_energy(1)) * ha_to_ev, &
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(cisdq(i) - cisdq(1)) * 27.211396641308d0
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(cisdq(i) - cisdq(1)) * ha_to_ev
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enddo
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enddo
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endif
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endif
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@ -35,7 +35,7 @@ subroutine print_extrapolated_energy
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do k=2,min(N_iter,8)
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do k=2,min(N_iter,8)
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write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,N_iter+1-k), extrapolated_energy(k,i), &
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write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,N_iter+1-k), extrapolated_energy(k,i), &
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extrapolated_energy(k,i) - extrapolated_energy(k,1), &
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extrapolated_energy(k,i) - extrapolated_energy(k,1), &
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(extrapolated_energy(k,i) - extrapolated_energy(k,1) ) * 27.211396641308d0
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(extrapolated_energy(k,i) - extrapolated_energy(k,1) ) * ha_to_ev
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enddo
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enddo
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write(*,*) '=========== ', '=================== ', '=================== ', '==================='
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write(*,*) '=========== ', '=================== ', '=================== ', '==================='
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enddo
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enddo
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@ -36,7 +36,7 @@ subroutine print_summary(e_,pt2_data,pt2_data_err,n_det_,n_configuration_,n_st,s
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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))*ha_to_ev
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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_data % pt2(k), pt2_data_err % pt2(k), k=1,N_states_p)
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write(*,fmt) '# PT2 '//pt2_string, (pt2_data % pt2(k), pt2_data_err % pt2(k), k=1,N_states_p)
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@ -47,8 +47,8 @@ subroutine print_summary(e_,pt2_data,pt2_data_err,n_det_,n_configuration_,n_st,s
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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_(k)+pt2_data % pt2(k)-e_(1)-pt2_data % pt2(1)), &
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write(*,fmt) '# Excit. (au)', ( (e_(k)+pt2_data % pt2(k)-e_(1)-pt2_data % pt2(1)), &
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dsqrt(pt2_data_err % pt2(k)*pt2_data_err % pt2(k)+pt2_data_err % pt2(1)*pt2_data_err % pt2(1)), k=1,N_states_p)
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dsqrt(pt2_data_err % pt2(k)*pt2_data_err % pt2(k)+pt2_data_err % pt2(1)*pt2_data_err % pt2(1)), k=1,N_states_p)
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write(*,fmt) '# Excit. (eV)', ( (e_(k)+pt2_data % pt2(k)-e_(1)-pt2_data % pt2(1))*27.211396641308d0, &
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write(*,fmt) '# Excit. (eV)', ( (e_(k)+pt2_data % pt2(k)-e_(1)-pt2_data % pt2(1))*ha_to_ev, &
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dsqrt(pt2_data_err % pt2(k)*pt2_data_err % pt2(k)+pt2_data_err % pt2(1)*pt2_data_err % pt2(1))*27.211396641308d0, k=1,N_states_p)
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dsqrt(pt2_data_err % pt2(k)*pt2_data_err % pt2(k)+pt2_data_err % pt2(1)*pt2_data_err % pt2(1))*ha_to_ev, k=1,N_states_p)
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endif
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endif
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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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@ -82,19 +82,19 @@ subroutine print_summary(e_,pt2_data,pt2_data_err,n_det_,n_configuration_,n_st,s
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print *, 'Variational Energy difference (au | eV)'
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print *, 'Variational Energy difference (au | eV)'
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do i=2, N_states_p
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do i=2, N_states_p
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print*,'Delta E = ', (e_(i) - e_(1)), &
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print*,'Delta E = ', (e_(i) - e_(1)), &
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(e_(i) - e_(1)) * 27.211396641308d0
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(e_(i) - e_(1)) * ha_to_ev
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enddo
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enddo
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print *, '-----'
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print *, '-----'
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print*, 'Variational + perturbative Energy difference (au | eV)'
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print*, 'Variational + perturbative Energy difference (au | eV)'
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do i=2, N_states_p
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do i=2, N_states_p
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print*,'Delta E = ', (e_(i)+ pt2_data % pt2(i) - (e_(1) + pt2_data % pt2(1))), &
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print*,'Delta E = ', (e_(i)+ pt2_data % pt2(i) - (e_(1) + pt2_data % pt2(1))), &
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(e_(i)+ pt2_data % pt2(i) - (e_(1) + pt2_data % pt2(1))) * 27.211396641308d0
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(e_(i)+ pt2_data % pt2(i) - (e_(1) + pt2_data % pt2(1))) * ha_to_ev
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enddo
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enddo
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print *, '-----'
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print *, '-----'
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print*, 'Variational + renormalized perturbative Energy difference (au | eV)'
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print*, 'Variational + renormalized perturbative Energy difference (au | eV)'
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do i=2, N_states_p
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do i=2, N_states_p
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print*,'Delta E = ', (e_(i)+ pt2_data % rpt2(i) - (e_(1) + pt2_data % rpt2(1))), &
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print*,'Delta E = ', (e_(i)+ pt2_data % rpt2(i) - (e_(1) + pt2_data % rpt2(1))), &
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(e_(i)+ pt2_data % rpt2(i) - (e_(1) + pt2_data % rpt2(1))) * 27.211396641308d0
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(e_(i)+ pt2_data % rpt2(i) - (e_(1) + pt2_data % rpt2(1))) * ha_to_ev
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enddo
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enddo
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endif
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endif
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10
src/utils/units.irp.f
Normal file
10
src/utils/units.irp.f
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@ -0,0 +1,10 @@
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BEGIN_PROVIDER [double precision, ha_to_ev]
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implicit none
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BEGIN_DOC
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! Converstion from Hartree to eV
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END_DOC
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ha_to_ev = 27.211396641308d0
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END_PROVIDER
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