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dirty - noiter version

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Yann Garniron 2016-04-11 17:42:15 +02:00 committed by Yann GARNIRON
parent 35d75d36a3
commit 65cdad8f18
2 changed files with 40 additions and 28 deletions
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6
plugins/mrcepa0/dressing.irp.f
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@ -129,7 +129,7 @@ END_PROVIDER
do j=1,i
call get_excitation_degree(psi_ref(1,1,i), psi_ref(1,1,j), degree, N_int)
delta_cas(i,j,i_state) = 0d0
if(no_mono_dressing .and. degree == 1) cycle
!if(no_mono_dressing .and. degree == 1) cycle
do k=1,N_det_non_ref
call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk)
@ -220,7 +220,7 @@ end function
end do
kloop: do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
kloop: do k=cepa0_shortcut(blok), i ! cepa0_shortcut(blok+1)-1
if(lambda_mrcc(i_state, det_cepa0_idx(k)) == 0d0) cycle
do ni=1,N_int
@ -426,7 +426,7 @@ implicit none
call i_h_j(psi_non_ref(1,1,i), psi_ref(1,1,i_I),N_int,hIi)
diI = hIi * lambda_mrcc(i_state, i)
do J = 1 , N_det_ref !!!
do J = 1 , i_I ! N_det_ref !!!
call get_excitation(psi_ref(1,1,i_I),psi_ref(1,1,J),exc_IJ,degree,phase_IJ,N_int)
call i_h_j(psi_non_ref(1,1,i), psi_ref(1,1,J),N_int,hJi)
delta_JI = hJi * diI

62
plugins/mrcepa0/mrcepa0_general.irp.f
View File

@ -6,7 +6,7 @@ subroutine run(N_st,energy)
integer, intent(in) :: N_st
double precision, intent(out) :: energy(N_st)
integer :: i
integer :: i,j
double precision :: E_new, E_old, delta_e
integer :: iteration
@ -17,31 +17,43 @@ subroutine run(N_st,energy)
thresh_mrcc = 1d-7
n_it_mrcc_max = 10
E_new = 0.d0
delta_E = 1.d0
iteration = 0
lambda = 1.d0
do while (delta_E > thresh_mrcc)
iteration += 1
print *, '==========================='
print *, 'MRCEPA0 Iteration', iteration
print *, '==========================='
print *, ''
E_old = sum(ci_energy_dressed)
call write_double(6,ci_energy_dressed(1),"MRCEPA0 energy")
call diagonalize_ci_dressed(lambda)
E_new = sum(ci_energy_dressed)
delta_E = dabs(E_new - E_old)
call save_wavefunction
call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
if (iteration > n_it_mrcc_max) then
exit
endif
enddo
call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy")
energy(:) = ci_energy_dressed(:)
if(no_mono_dressing) then
do j=1,N_states_diag
do i=1,N_det
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
enddo
enddo
SOFT_TOUCH psi_coef ci_energy_dressed
call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
call save_wavefunction
energy(:) = ci_energy_dressed(:)
else
E_new = 0.d0
delta_E = 1.d0
iteration = 0
lambda = 1.d0
do while (delta_E > thresh_mrcc)
iteration += 1
print *, '==========================='
print *, 'MRCEPA0 Iteration', iteration
print *, '==========================='
print *, ''
E_old = sum(ci_energy_dressed)
call write_double(6,ci_energy_dressed(1),"MRCEPA0 energy")
call diagonalize_ci_dressed(lambda)
E_new = sum(ci_energy_dressed)
delta_E = dabs(E_new - E_old)
call save_wavefunction
call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
if (iteration > n_it_mrcc_max) then
exit
endif
enddo
call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy")
energy(:) = ci_energy_dressed(:)
endif
end