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Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft

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eginer 2022-06-17 15:04:52 +02:00
commit d597033ef5
2 changed files with 40 additions and 11 deletions
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9
src/cis/cis.irp.f
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@ -62,6 +62,7 @@ subroutine run
else
call H_apply_cis
endif
print*,''
print *, 'N_det = ', N_det
print*,'******************************'
print *, 'Energies of the states:'
@ -69,11 +70,13 @@ subroutine run
print *, i, CI_energy(i)
enddo
if (N_states > 1) then
print*,'******************************'
print*,'Excitation energies '
print*,''
print*,'******************************************************'
print*,'Excitation energies (au) (eV)'
do i = 2, N_states
print*, i ,CI_energy(i) - CI_energy(1)
print*, i ,CI_energy(i) - CI_energy(1), (CI_energy(i) - CI_energy(1))/0.0367502d0
enddo
print*,''
endif
call ezfio_set_cis_energy(CI_energy)

42
src/csf/sigma_vector.irp.f
View File

@ -51,11 +51,24 @@
if(cfg_seniority_index(i+2) > ncfgpersomo) then
ncfgpersomo = cfg_seniority_index(i+2)
else
k = 0
do while(cfg_seniority_index(i+2+k) < ncfgpersomo)
k = k + 2
ncfgpersomo = cfg_seniority_index(i+2+k)
! l = i+k+2
! Loop over l with a constraint to ensure that l <= size(cfg_seniority_index,1)-1
! Old version commented just below
do l = min(size(cfg_seniority_index,1)-1, i+2), size(cfg_seniority_index,1)-1, 2
if (cfg_seniority_index(l) >= ncfgpersomo) then
ncfgpersomo = cfg_seniority_index(l)
endif
enddo
!k = 0
!if ((i+2+k) < size(cfg_seniority_index,1)) then
! do while(cfg_seniority_index(i+2+k) < ncfgpersomo)
! k = k + 2
! if ((i+2+k) >= size(cfg_seniority_index,1)) then
! exit
! endif
! ncfgpersomo = cfg_seniority_index(i+2+k)
! enddo
!endif
endif
endif
ncfg = ncfgpersomo - ncfgprev
@ -74,11 +87,24 @@
if(cfg_seniority_index(i+2) > ncfgprev) then
ncfgprev = cfg_seniority_index(i+2)
else
k = 0
do while(cfg_seniority_index(i+2+k) < ncfgprev)
k = k + 2
ncfgprev = cfg_seniority_index(i+2+k)
! l = i+k+2
! Loop over l with a constraint to ensure that l <= size(cfg_seniority_index,1)-1
! Old version commented just below
do l = min(size(cfg_seniority_index,1)-1, i+2), size(cfg_seniority_index,1)-1, 2
if (cfg_seniority_index(l) >= ncfgprev) then
ncfgprev = cfg_seniority_index(l)
endif
enddo
!k = 0
!if ((i+2+k) < size(cfg_seniority_index,1)) then
! do while(cfg_seniority_index(i+2+k) < ncfgprev)
! k = k + 2
! if ((i+2+k) >= size(cfg_seniority_index,1)) then
! exit
! endif
! ncfgprev = cfg_seniority_index(i+2+k)
! enddo
!endif
endif
enddo
END_PROVIDER