LCPQ/qp2
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minor changes

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eginer 2023-07-10 11:32:06 +02:00
parent 0b88c8d3c0
commit 8c4a7226cd
2 changed files with 7 additions and 7 deletions
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10
src/casscf_cipsi/casscf.irp.f
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@ -17,14 +17,14 @@ end
subroutine run subroutine run
implicit none implicit none
double precision :: energy_old, energy, pt2_max_before, ept2_before,delta_E double precision :: energy_old, energy, pt2_max_before, ept2_before,delta_E
logical :: converged,state_following_casscf_save logical :: converged,state_following_casscf_cipsi_save
integer :: iteration integer :: iteration
converged = .False. converged = .False.
energy = 0.d0 energy = 0.d0
mo_label = "MCSCF" mo_label = "MCSCF"
iteration = 1 iteration = 1
state_following_casscf_save = state_following_casscf state_following_casscf_cipsi_save = state_following_casscf
state_following_casscf = .True. state_following_casscf = .True.
touch state_following_casscf touch state_following_casscf
ept2_before = 0.d0 ept2_before = 0.d0
@ -44,8 +44,8 @@ subroutine run
call write_double(6,energy,'CAS-SCF energy = ') call write_double(6,energy,'CAS-SCF energy = ')
if(n_states == 1)then if(n_states == 1)then
double precision :: E_PT2, PT2 double precision :: E_PT2, PT2
call ezfio_get_casscf_energy_pt2(E_PT2) call ezfio_get_casscf_cipsi_energy_pt2(E_PT2)
call ezfio_get_casscf_energy(PT2) call ezfio_get_casscf_cipsi_energy(PT2)
PT2 -= E_PT2 PT2 -= E_PT2
call write_double(6,E_PT2,'E + PT2 energy = ') call write_double(6,E_PT2,'E + PT2 energy = ')
call write_double(6,PT2,' PT2 = ') call write_double(6,PT2,' PT2 = ')
@ -98,7 +98,7 @@ subroutine run
SOFT_TOUCH pt2_max SOFT_TOUCH pt2_max
endif endif
if(iteration .gt. 3)then if(iteration .gt. 3)then
state_following_casscf = state_following_casscf_save state_following_casscf = state_following_casscf_cipsi_save
soft_touch state_following_casscf soft_touch state_following_casscf
endif endif
endif endif

4
src/casscf_cipsi/save_energy.irp.f
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@ -4,6 +4,6 @@ subroutine save_energy(E,pt2)
! Saves the energy in |EZFIO|. ! Saves the energy in |EZFIO|.
END_DOC END_DOC
double precision, intent(in) :: E(N_states), pt2(N_states) double precision, intent(in) :: E(N_states), pt2(N_states)
call ezfio_set_casscf_energy(E(1:N_states)) call ezfio_set_casscf_cipsi_energy(E(1:N_states))
call ezfio_set_casscf_energy_pt2(E(1:N_states)+pt2(1:N_states)) call ezfio_set_casscf_cipsi_energy_pt2(E(1:N_states)+pt2(1:N_states))
end end