mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-29 23:33:46 +02:00
commit
a99cfc82aa
@ -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)
|
||||
|
@ -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
|
||||
|
Loading…
Reference in New Issue
Block a user