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Merge pull request #206 from Ydrnan/qp2_dev

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update au to eV
This commit is contained in:
Anthony Scemama 2022-05-19 10:54:19 +02:00 committed by GitHub
commit 1f03a89321
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5 changed files with 20 additions and 10 deletions
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2
src/cis/cis.irp.f
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@ -74,7 +74,7 @@ subroutine run
print*,'******************************************************' print*,'******************************************************'
print*,'Excitation energies (au) (eV)' print*,'Excitation energies (au) (eV)'
do i = 2, N_states do i = 2, N_states
print*, i ,CI_energy(i) - CI_energy(1), (CI_energy(i) - CI_energy(1))/0.0367502d0 print*, i ,CI_energy(i) - CI_energy(1), (CI_energy(i) - CI_energy(1)) * ha_to_ev
enddo enddo
print*,'' print*,''
endif endif

4
src/cisd/cisd.irp.f
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@ -95,8 +95,8 @@ subroutine run
print*,'******************************' print*,'******************************'
print*,'Excitation energies (eV) (CISD+Q)' print*,'Excitation energies (eV) (CISD+Q)'
do i = 2, N_states do i = 2, N_states
print*, i ,(CI_energy(i) - CI_energy(1))/0.0367502d0, & print*, i ,(CI_energy(i) - CI_energy(1)) * ha_to_ev, &
(cisdq(i) - cisdq(1)) / 0.0367502d0 (cisdq(i) - cisdq(1)) * ha_to_ev
enddo enddo
endif endif

2
src/iterations/print_extrapolation.irp.f
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@ -35,7 +35,7 @@ subroutine print_extrapolated_energy
do k=2,min(N_iter,8) do k=2,min(N_iter,8)
write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,N_iter+1-k), extrapolated_energy(k,i), & write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,N_iter+1-k), extrapolated_energy(k,i), &
extrapolated_energy(k,i) - extrapolated_energy(k,1), & extrapolated_energy(k,i) - extrapolated_energy(k,1), &
(extrapolated_energy(k,i) - extrapolated_energy(k,1) ) * 27.211396641308d0 (extrapolated_energy(k,i) - extrapolated_energy(k,1) ) * ha_to_ev
enddo enddo
write(*,*) '=========== ', '=================== ', '=================== ', '===================' write(*,*) '=========== ', '=================== ', '=================== ', '==================='
enddo enddo

12
src/iterations/print_summary.irp.f
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@ -36,7 +36,7 @@ subroutine print_summary(e_,pt2_data,pt2_data_err,n_det_,n_configuration_,n_st,s
write(*,fmt) '# E ', e_(1:N_states_p) write(*,fmt) '# E ', e_(1:N_states_p)
if (N_states_p > 1) then if (N_states_p > 1) then
write(*,fmt) '# Excit. (au)', e_(1:N_states_p)-e_(1) write(*,fmt) '# Excit. (au)', e_(1:N_states_p)-e_(1)
write(*,fmt) '# Excit. (eV)', (e_(1:N_states_p)-e_(1))*27.211396641308d0 write(*,fmt) '# Excit. (eV)', (e_(1:N_states_p)-e_(1))*ha_to_ev
endif endif
write(fmt,*) '(A13,', 2*N_states_p, '(1X,F14.8))' write(fmt,*) '(A13,', 2*N_states_p, '(1X,F14.8))'
write(*,fmt) '# PT2 '//pt2_string, (pt2_data % pt2(k), pt2_data_err % pt2(k), k=1,N_states_p) write(*,fmt) '# PT2 '//pt2_string, (pt2_data % pt2(k), pt2_data_err % pt2(k), k=1,N_states_p)
@ -47,8 +47,8 @@ subroutine print_summary(e_,pt2_data,pt2_data_err,n_det_,n_configuration_,n_st,s
if (N_states_p > 1) then if (N_states_p > 1) then
write(*,fmt) '# Excit. (au)', ( (e_(k)+pt2_data % pt2(k)-e_(1)-pt2_data % pt2(1)), & write(*,fmt) '# Excit. (au)', ( (e_(k)+pt2_data % pt2(k)-e_(1)-pt2_data % pt2(1)), &
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) 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)
write(*,fmt) '# Excit. (eV)', ( (e_(k)+pt2_data % pt2(k)-e_(1)-pt2_data % pt2(1))*27.211396641308d0, & write(*,fmt) '# Excit. (eV)', ( (e_(k)+pt2_data % pt2(k)-e_(1)-pt2_data % pt2(1))*ha_to_ev, &
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) 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)
endif endif
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
write(*,fmt) write(*,fmt)
@ -82,19 +82,19 @@ subroutine print_summary(e_,pt2_data,pt2_data_err,n_det_,n_configuration_,n_st,s
print *, 'Variational Energy difference (au | eV)' print *, 'Variational Energy difference (au | eV)'
do i=2, N_states_p do i=2, N_states_p
print*,'Delta E = ', (e_(i) - e_(1)), & print*,'Delta E = ', (e_(i) - e_(1)), &
(e_(i) - e_(1)) * 27.211396641308d0 (e_(i) - e_(1)) * ha_to_ev
enddo enddo
print *, '-----' print *, '-----'
print*, 'Variational + perturbative Energy difference (au | eV)' print*, 'Variational + perturbative Energy difference (au | eV)'
do i=2, N_states_p do i=2, N_states_p
print*,'Delta E = ', (e_(i)+ pt2_data % pt2(i) - (e_(1) + pt2_data % pt2(1))), & print*,'Delta E = ', (e_(i)+ pt2_data % pt2(i) - (e_(1) + pt2_data % pt2(1))), &
(e_(i)+ pt2_data % pt2(i) - (e_(1) + pt2_data % pt2(1))) * 27.211396641308d0 (e_(i)+ pt2_data % pt2(i) - (e_(1) + pt2_data % pt2(1))) * ha_to_ev
enddo enddo
print *, '-----' print *, '-----'
print*, 'Variational + renormalized perturbative Energy difference (au | eV)' print*, 'Variational + renormalized perturbative Energy difference (au | eV)'
do i=2, N_states_p do i=2, N_states_p
print*,'Delta E = ', (e_(i)+ pt2_data % rpt2(i) - (e_(1) + pt2_data % rpt2(1))), & print*,'Delta E = ', (e_(i)+ pt2_data % rpt2(i) - (e_(1) + pt2_data % rpt2(1))), &
(e_(i)+ pt2_data % rpt2(i) - (e_(1) + pt2_data % rpt2(1))) * 27.211396641308d0 (e_(i)+ pt2_data % rpt2(i) - (e_(1) + pt2_data % rpt2(1))) * ha_to_ev
enddo enddo
endif endif

10
src/utils/units.irp.f Normal file
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@ -0,0 +1,10 @@
BEGIN_PROVIDER [double precision, ha_to_ev]
implicit none
BEGIN_DOC
! Converstion from Hartree to eV
END_DOC
ha_to_ev = 27.211396641308d0
END_PROVIDER