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merged

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This commit is contained in:
Emmanuel Giner 2017-03-24 22:32:52 +01:00
commit 3c9c51ad12
6 changed files with 6 additions and 48 deletions
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2
plugins/Full_CI/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Perturbation Selectors_full Generators_full Davidson MRPT_Utils
Perturbation Selectors_full Generators_full Davidson

2
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -911,7 +911,7 @@ double precision function get_dij_index(II, i, s, Nint)
get_dij_index = get_dij_index
else if(lambda_type == 3) then
call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi)
call get_delta_e_dyall_fast(psi_ref(1,1,II),psi_non_ref(1,1,i),delta_e_final)
call get_delta_e_dyall(psi_ref(1,1,II),psi_non_ref(1,1,i),delta_e_final)
get_dij_index = HIi * rho_mrpt(i, s) / delta_e_final(s)
end if
end function

2
plugins/MRPT/MRPT_Utils.main.irp.f
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@ -29,7 +29,7 @@ subroutine routine_3
enddo
enddo
if(save_heff_eigenvectors)then
call save_wavefunction_general(N_det_ref,N_states_diag,psi_ref,N_det_ref,CI_dressed_pt2_new_eigenvectors)
call save_wavefunction_general(N_det_ref,N_states,psi_ref,N_det_ref,CI_dressed_pt2_new_eigenvectors)
endif
if(N_states.gt.1)then
print*, 'Energy differences : E(i) - E(0)'

2
plugins/MRPT_Utils/EZFIO.cfg
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@ -7,7 +7,7 @@ default: True
[save_heff_eigenvectors]
type: logical
doc: If true, save the eigenvectors of the dressed matrix
doc: If true, save the eigenvectors of the dressed matrix at the end of the MRPT calculation
interface: ezfio,provider,ocaml
default: False

42
plugins/MRPT_Utils/ezfio_interface.irp.f
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@ -1,42 +0,0 @@
! DO NOT MODIFY BY HAND
! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
! from file /home/giner/qp_fork/quantum_package/src/MRPT_Utils/EZFIO.cfg
BEGIN_PROVIDER [ logical, do_third_order_1h1p ]
implicit none
BEGIN_DOC
! If true, compute the third order contribution for the 1h1p
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_mrpt_utils_do_third_order_1h1p(has)
if (has) then
call ezfio_get_mrpt_utils_do_third_order_1h1p(do_third_order_1h1p)
else
print *, 'mrpt_utils/do_third_order_1h1p not found in EZFIO file'
stop 1
endif
END_PROVIDER
BEGIN_PROVIDER [ logical, save_heff_eigenvectors ]
implicit none
BEGIN_DOC
! If true, save the eigenvectors of the dressed matrix
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_mrpt_utils_save_heff_eigenvectors(has)
if (has) then
call ezfio_get_mrpt_utils_save_heff_eigenvectors(save_heff_eigenvectors)
else
print *, 'mrpt_utils/save_heff_eigenvectors not found in EZFIO file'
stop 1
endif
END_PROVIDER

4
plugins/MRPT_Utils/psi_active_prov.irp.f
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@ -152,7 +152,7 @@ subroutine give_particles_in_virt_space(det_1,n_particles_spin,n_particles,parti
end
subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
subroutine get_delta_e_dyall(det_1,det_2,delta_e_final)
BEGIN_DOC
! routine that returns the delta_e with the Moller Plesset and Dyall operators
!
@ -170,7 +170,6 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
use bitmasks
double precision, intent(out) :: delta_e_final(N_states)
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
double precision, intent(in) :: coef_array(N_states),hij
integer :: i,j,k,l
integer :: i_state
@ -433,3 +432,4 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
end