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Program FOBO-SCF works

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This commit is contained in:
Emmanuel Giner 2016-03-14 16:01:55 +01:00
parent ac8e530372
commit 4cef44732e
9 changed files with 357 additions and 42 deletions
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25
plugins/FOBOCI/EZFIO.cfg
View File

@ -1,6 +1,13 @@
[threshold_singles]
[threshold_lmct]
type: double precision
doc: threshold to select the pertinent single excitations at second order
doc: threshold to select the pertinent LMCT excitations at second order
interface: ezfio,provider,ocaml
default: 0.01
[threshold_mlct]
type: double precision
doc: threshold to select the pertinent MLCT excitations at second order
interface: ezfio,provider,ocaml
default: 0.01
@ -16,6 +23,20 @@ doc: if true, you do the FOBOCI calculation perturbatively
interface: ezfio,provider,ocaml
default: .False.
[speed_up_convergence_foboscf]
type: logical
doc: if true, the threshold of the FOBO-SCF algorithms are increased with the iterations
interface: ezfio,provider,ocaml
default: .True.
[dressing_2h2p]
type: logical
doc: if true, you do dress with 2h2p excitations each FOBOCI matrix
interface: ezfio,provider,ocaml
default: .False.
[second_order_h]
type: logical
doc: if true, you do the FOBOCI calculation using second order intermediate Hamiltonian

2
plugins/FOBOCI/all_singles.irp.f
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@ -66,7 +66,7 @@ subroutine all_single
print*,'E = ',CI_energy(i)
print*,'S^2 = ',CI_eigenvectors_s2(i)
enddo
do i = 1, 2
do i = 1, max(2,N_det_generators)
print*,'psi_coef = ',psi_coef(i,1)
enddo
deallocate(pt2,norm_pert,E_before)

4
plugins/FOBOCI/collect_all_lmct.irp.f
View File

@ -92,7 +92,7 @@ subroutine collect_lmct_mlct(hole_particle,n_couples)
iorb = list_act(i)
do j = 1, n_inact_orb
jorb = list_inact(j)
if(dabs(tmp(iorb,jorb)).gt.threshold_singles)then
if(dabs(tmp(iorb,jorb)).gt.threshold_lmct)then
n_couples +=1
hole_particle(n_couples,1) = jorb
hole_particle(n_couples,2) = iorb
@ -102,7 +102,7 @@ subroutine collect_lmct_mlct(hole_particle,n_couples)
enddo
do j = 1, n_virt_orb
jorb = list_virt(j)
if(dabs(tmp(iorb,jorb)).gt.threshold_singles)then
if(dabs(tmp(iorb,jorb)).gt.threshold_mlct)then
n_couples +=1
hole_particle(n_couples,1) = iorb
hole_particle(n_couples,2) = jorb

64
plugins/FOBOCI/corr_energy_2h2p.irp.f
View File

@ -1,8 +1,16 @@
BEGIN_PROVIDER [double precision, corr_energy_2h2p_per_orb_ab, (mo_tot_num)]
&BEGIN_PROVIDER [double precision, corr_energy_2h2p_ab_2_orb, (mo_tot_num,mo_tot_num)]
&BEGIN_PROVIDER [double precision, corr_energy_2h2p_bb_2_orb, (mo_tot_num,mo_tot_num)]
&BEGIN_PROVIDER [double precision, corr_energy_2h2p_for_1h1p_a, (mo_tot_num,mo_tot_num)]
&BEGIN_PROVIDER [double precision, corr_energy_2h2p_for_1h1p_b, (mo_tot_num,mo_tot_num)]
&BEGIN_PROVIDER [double precision, corr_energy_2h2p_for_1h1p_double, (mo_tot_num,mo_tot_num)]
&BEGIN_PROVIDER [double precision, corr_energy_2h2p_per_orb_aa, (mo_tot_num)]
&BEGIN_PROVIDER [double precision, corr_energy_2h2p_per_orb_bb, (mo_tot_num)]
&BEGIN_PROVIDER [ double precision, total_corr_e_2h2p]
use bitmasks
print*,''
print*,'Providing the 2h2p correlation energy'
print*,''
implicit none
integer(bit_kind) :: key_tmp(N_int,2)
integer :: i,j,k,l
@ -12,9 +20,14 @@
integer :: i_ok,ispin
! Alpha - Beta correlation energy
total_corr_e_2h2p = 0.d0
corr_energy_2h2p_ab_2_orb = 0.d0
corr_energy_2h2p_bb_2_orb = 0.d0
corr_energy_2h2p_per_orb_ab = 0.d0
corr_energy_2h2p_per_orb_aa = 0.d0
corr_energy_2h2p_per_orb_bb = 0.d0
corr_energy_2h2p_for_1h1p_a = 0.d0
corr_energy_2h2p_for_1h1p_b = 0.d0
corr_energy_2h2p_for_1h1p_double = 0.d0
do i = 1, n_inact_orb ! beta
i_hole = list_inact(i)
do k = 1, n_virt_orb ! beta
@ -36,8 +49,24 @@
hij = get_mo_bielec_integral_schwartz(i_hole,j_hole,k_part,l_part,mo_integrals_map)
contrib = hij*hij/delta_e
total_corr_e_2h2p += contrib
! Single orbital contribution
corr_energy_2h2p_per_orb_ab(i_hole) += contrib
corr_energy_2h2p_per_orb_ab(k_part) += contrib
! Couple of orbital contribution for the single 1h1p
corr_energy_2h2p_for_1h1p_a(j_hole,l_part) += contrib
corr_energy_2h2p_for_1h1p_a(l_part,j_hole) += contrib
corr_energy_2h2p_for_1h1p_b(j_hole,l_part) += contrib
corr_energy_2h2p_for_1h1p_b(l_part,j_hole) += contrib
! Couple of orbital contribution for the double 1h1p
corr_energy_2h2p_for_1h1p_double(i_hole,l_part) += contrib
corr_energy_2h2p_for_1h1p_double(l_part,i_hole) += contrib
corr_energy_2h2p_ab_2_orb(i_hole,j_hole) += contrib
corr_energy_2h2p_ab_2_orb(j_hole,i_hole) += contrib
corr_energy_2h2p_ab_2_orb(i_hole,k_part) += contrib
corr_energy_2h2p_ab_2_orb(k_part,i_hole) += contrib
corr_energy_2h2p_ab_2_orb(k_part,l_part) += contrib
corr_energy_2h2p_ab_2_orb(l_part,k_part) += contrib
enddo
enddo
enddo
@ -65,8 +94,12 @@
hij = hij - exc
contrib = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * hij*hij))
total_corr_e_2h2p += contrib
! Single orbital contribution
corr_energy_2h2p_per_orb_aa(i_hole) += contrib
corr_energy_2h2p_per_orb_aa(k_part) += contrib
! Couple of orbital contribution for the single 1h1p
corr_energy_2h2p_for_1h1p_a(i_hole,k_part) += contrib
corr_energy_2h2p_for_1h1p_a(k_part,i_hole) += contrib
enddo
enddo
enddo
@ -94,8 +127,20 @@
hij = hij - exc
contrib = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * hij*hij))
total_corr_e_2h2p += contrib
! Single orbital contribution
corr_energy_2h2p_per_orb_bb(i_hole) += contrib
corr_energy_2h2p_per_orb_bb(k_part) += contrib
corr_energy_2h2p_for_1h1p_b(i_hole,k_part) += contrib
corr_energy_2h2p_for_1h1p_b(k_part,i_hole) += contrib
! Two particle correlation energy
corr_energy_2h2p_bb_2_orb(i_hole,j_hole) += contrib
corr_energy_2h2p_bb_2_orb(j_hole,i_hole) += contrib
corr_energy_2h2p_bb_2_orb(i_hole,k_part) += contrib
corr_energy_2h2p_bb_2_orb(k_part,i_hole) += contrib
corr_energy_2h2p_bb_2_orb(k_part,l_part) += contrib
corr_energy_2h2p_bb_2_orb(l_part,k_part) += contrib
enddo
enddo
enddo
@ -103,7 +148,11 @@
END_PROVIDER
BEGIN_PROVIDER [double precision, corr_energy_2h1p_per_orb_ab, (mo_tot_num)]
BEGIN_PROVIDER [double precision, corr_energy_2h1p_ab_bb_per_2_orb, (mo_tot_num,mo_tot_num)]
&BEGIN_PROVIDER [double precision, corr_energy_2h1p_for_1h1p_a, (mo_tot_num,mo_tot_num)]
&BEGIN_PROVIDER [double precision, corr_energy_2h1p_for_1h1p_b, (mo_tot_num,mo_tot_num)]
&BEGIN_PROVIDER [double precision, corr_energy_2h1p_for_1h1p_double, (mo_tot_num,mo_tot_num)]
&BEGIN_PROVIDER [double precision, corr_energy_2h1p_per_orb_ab, (mo_tot_num)]
&BEGIN_PROVIDER [double precision, corr_energy_2h1p_per_orb_aa, (mo_tot_num)]
&BEGIN_PROVIDER [double precision, corr_energy_2h1p_per_orb_bb, (mo_tot_num)]
&BEGIN_PROVIDER [ double precision, total_corr_e_2h1p]
@ -120,6 +169,10 @@ END_PROVIDER
corr_energy_2h1p_per_orb_ab = 0.d0
corr_energy_2h1p_per_orb_aa = 0.d0
corr_energy_2h1p_per_orb_bb = 0.d0
corr_energy_2h1p_ab_bb_per_2_orb = 0.d0
corr_energy_2h1p_for_1h1p_a = 0.d0
corr_energy_2h1p_for_1h1p_b = 0.d0
corr_energy_2h1p_for_1h1p_double = 0.d0
do i = 1, n_inact_orb
i_hole = list_inact(i)
do k = 1, n_act_orb
@ -141,6 +194,7 @@ END_PROVIDER
hij = get_mo_bielec_integral_schwartz(i_hole,j_hole,k_part,l_part,mo_integrals_map)
contrib = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * hij*hij))
total_corr_e_2h1p += contrib
corr_energy_2h1p_ab_bb_per_2_orb(i_hole,j_hole) += contrib
corr_energy_2h1p_per_orb_ab(i_hole) += contrib
corr_energy_2h1p_per_orb_ab(l_part) += contrib
enddo
@ -199,6 +253,7 @@ END_PROVIDER
delta_e = -(ref_bitmask_energy - diag_H_mat_elem(key_tmp,N_int))
hij = hij - exc
contrib = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * hij*hij))
corr_energy_2h1p_ab_bb_per_2_orb(i_hole,j_hole) += contrib
total_corr_e_2h1p += contrib
corr_energy_2h1p_per_orb_bb(i_hole) += contrib
@ -212,6 +267,7 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, corr_energy_1h2p_per_orb_ab, (mo_tot_num)]
&BEGIN_PROVIDER [double precision, corr_energy_1h2p_two_orb, (mo_tot_num,mo_tot_num)]
&BEGIN_PROVIDER [double precision, corr_energy_1h2p_per_orb_aa, (mo_tot_num)]
&BEGIN_PROVIDER [double precision, corr_energy_1h2p_per_orb_bb, (mo_tot_num)]
&BEGIN_PROVIDER [ double precision, total_corr_e_1h2p]
@ -252,6 +308,8 @@ END_PROVIDER
total_corr_e_1h2p += contrib
corr_energy_1h2p_per_orb_ab(i_hole) += contrib
corr_energy_1h2p_per_orb_ab(j_hole) += contrib
corr_energy_1h2p_two_orb(k_part,l_part) += contrib
corr_energy_1h2p_two_orb(l_part,k_part) += contrib
enddo
enddo
enddo
@ -282,6 +340,8 @@ END_PROVIDER
total_corr_e_1h2p += contrib
corr_energy_1h2p_per_orb_aa(i_hole) += contrib
corr_energy_1h2p_per_orb_ab(j_hole) += contrib
corr_energy_1h2p_two_orb(k_part,l_part) += contrib
corr_energy_1h2p_two_orb(l_part,k_part) += contrib
enddo
enddo
enddo
@ -312,6 +372,8 @@ END_PROVIDER
total_corr_e_1h2p += contrib
corr_energy_1h2p_per_orb_bb(i_hole) += contrib
corr_energy_1h2p_per_orb_ab(j_hole) += contrib
corr_energy_1h2p_two_orb(k_part,l_part) += contrib
corr_energy_1h2p_two_orb(l_part,k_part) += contrib
enddo
enddo
enddo

34
plugins/FOBOCI/dress_simple.irp.f
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@ -58,24 +58,24 @@ subroutine standard_dress(delta_ij_generators_,size_buffer,Ndet_generators,i_gen
call i_h_j(det_buffer(1,1,i),det_buffer(1,1,i),Nint,haa)
f = 1.d0/(E_ref-haa)
if(second_order_h)then
! if(second_order_h)then
lambda_i = f
else
! You write the new Hamiltonian matrix
do k = 1, Ndet_generators
H_matrix_tmp(k,Ndet_generators+1) = H_array(k)
H_matrix_tmp(Ndet_generators+1,k) = H_array(k)
enddo
H_matrix_tmp(Ndet_generators+1,Ndet_generators+1) = haa
! Then diagonalize it
call lapack_diag(eigenvalues,eigenvectors,H_matrix_tmp,Ndet_generators+1,Ndet_generators+1)
! Then you extract the effective denominator
accu = 0.d0
do k = 1, Ndet_generators
accu += eigenvectors(k,1) * H_array(k)
enddo
lambda_i = eigenvectors(Ndet_generators+1,1)/accu
endif
! else
! ! You write the new Hamiltonian matrix
! do k = 1, Ndet_generators
! H_matrix_tmp(k,Ndet_generators+1) = H_array(k)
! H_matrix_tmp(Ndet_generators+1,k) = H_array(k)
! enddo
! H_matrix_tmp(Ndet_generators+1,Ndet_generators+1) = haa
! ! Then diagonalize it
! call lapack_diag(eigenvalues,eigenvectors,H_matrix_tmp,Ndet_generators+1,Ndet_generators+1)
! ! Then you extract the effective denominator
! accu = 0.d0
! do k = 1, Ndet_generators
! accu += eigenvectors(k,1) * H_array(k)
! enddo
! lambda_i = eigenvectors(Ndet_generators+1,1)/accu
! endif
do k=1,idx(0)
contrib = H_array(idx(k)) * H_array(idx(k)) * lambda_i
delta_ij_generators_(idx(k), idx(k)) += contrib

26
plugins/FOBOCI/fobo_scf.irp.f
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@ -1,8 +1,8 @@
program foboscf
implicit none
call run_prepare
no_oa_or_av_opt = .True.
touch no_oa_or_av_opt
call run_prepare
call routine_fobo_scf
call save_mos
@ -10,6 +10,8 @@ end
subroutine run_prepare
implicit none
no_oa_or_av_opt = .False.
touch no_oa_or_av_opt
call damping_SCF
call diag_inactive_virt_and_update_mos
end
@ -22,6 +24,28 @@ subroutine routine_fobo_scf
character*(64) :: label
label = "Natural"
do i = 1, 5
print*,'*******************************************************************************'
print*,'*******************************************************************************'
print*,'FOBO-SCF Iteration ',i
print*,'*******************************************************************************'
print*,'*******************************************************************************'
if(speed_up_convergence_foboscf)then
if(i==3)then
threshold_lmct = max(threshold_lmct,0.001)
threshold_mlct = max(threshold_mlct,0.05)
soft_touch threshold_lmct threshold_mlct
endif
if(i==4)then
threshold_lmct = max(threshold_lmct,0.005)
threshold_mlct = max(threshold_mlct,0.07)
soft_touch threshold_lmct threshold_mlct
endif
if(i==5)then
threshold_lmct = max(threshold_lmct,0.01)
threshold_mlct = max(threshold_mlct,0.1)
soft_touch threshold_lmct threshold_mlct
endif
endif
call FOBOCI_lmct_mlct_old_thr
call save_osoci_natural_mos
call damping_SCF

27
plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f
View File

@ -9,12 +9,9 @@ subroutine FOBOCI_lmct_mlct_old_thr
double precision :: norm_tmp(N_states),norm_total(N_states)
logical :: test_sym
double precision :: thr,hij
double precision :: threshold
double precision, allocatable :: dressing_matrix(:,:)
logical :: verbose,is_ok
verbose = .True.
threshold = threshold_singles
print*,'threshold = ',threshold
thr = 1.d-12
allocate(unpaired_bitmask(N_int,2))
allocate (occ(N_int*bit_kind_size,2))
@ -36,11 +33,14 @@ subroutine FOBOCI_lmct_mlct_old_thr
print*,''
print*,''
print*,'DOING FIRST LMCT !!'
print*,'Threshold_lmct = ',threshold_lmct
integer(bit_kind) , allocatable :: zero_bitmask(:,:)
integer(bit_kind) , allocatable :: psi_singles(:,:,:)
logical :: lmct
double precision, allocatable :: psi_singles_coef(:,:)
allocate( zero_bitmask(N_int,2) )
do i = 1, n_inact_orb
lmct = .True.
integer :: i_hole_osoci
i_hole_osoci = list_inact(i)
print*,'--------------------------'
@ -55,7 +55,7 @@ subroutine FOBOCI_lmct_mlct_old_thr
print*,'Passed set generators'
call set_bitmask_particl_as_input(reunion_of_bitmask)
call set_bitmask_hole_as_input(reunion_of_bitmask)
call is_a_good_candidate(threshold,is_ok,verbose)
call is_a_good_candidate(threshold_lmct,is_ok,verbose)
print*,'is_ok = ',is_ok
if(.not.is_ok)cycle
allocate(dressing_matrix(N_det_generators,N_det_generators))
@ -81,6 +81,9 @@ subroutine FOBOCI_lmct_mlct_old_thr
call set_bitmask_particl_as_input(reunion_of_bitmask)
call set_bitmask_hole_as_input(reunion_of_bitmask)
call all_single
! if(dressing_2h2p)then
! call diag_dressed_2h2p_hamiltonian_and_update_psi_det(i_hole_osoci,lmct)
! endif
! ! Change the mask of the holes and particles to perform all the
! ! double excitations that starts from the active space in order
@ -148,9 +151,12 @@ subroutine FOBOCI_lmct_mlct_old_thr
if(.True.)then
print*,''
print*,'DOING THEN THE MLCT !!'
print*,'Threshold_mlct = ',threshold_mlct
lmct = .False.
do i = 1, n_virt_orb
integer :: i_particl_osoci
i_particl_osoci = list_virt(i)
print*,'--------------------------'
! First set the current generators to the one of restart
call set_generators_to_generators_restart
@ -172,7 +178,7 @@ subroutine FOBOCI_lmct_mlct_old_thr
call set_bitmask_particl_as_input(reunion_of_bitmask)
call set_bitmask_hole_as_input(reunion_of_bitmask)
!! ! so all the mono excitation on the new generators
call is_a_good_candidate(threshold,is_ok,verbose)
call is_a_good_candidate(threshold_mlct,is_ok,verbose)
print*,'is_ok = ',is_ok
if(.not.is_ok)cycle
allocate(dressing_matrix(N_det_generators,N_det_generators))
@ -187,6 +193,9 @@ subroutine FOBOCI_lmct_mlct_old_thr
! call all_single_split(psi_det_generators,psi_coef_generators,N_det_generators,dressing_matrix)
! call diag_dressed_matrix_and_set_to_psi_det(psi_det_generators,N_det_generators,dressing_matrix)
call all_single
! if(dressing_2h2p)then
! call diag_dressed_2h2p_hamiltonian_and_update_psi_det(i_particl_osoci,lmct)
! endif
endif
call set_intermediate_normalization_mlct_old(norm_tmp,i_particl_osoci)
do k = 1, N_states
@ -221,10 +230,8 @@ subroutine FOBOCI_mlct_old
double precision :: norm_tmp,norm_total
logical :: test_sym
double precision :: thr
double precision :: threshold
logical :: verbose,is_ok
verbose = .False.
threshold = 1.d-2
thr = 1.d-12
allocate(unpaired_bitmask(N_int,2))
allocate (occ(N_int*bit_kind_size,2))
@ -263,7 +270,7 @@ subroutine FOBOCI_mlct_old
call set_bitmask_particl_as_input(reunion_of_bitmask)
call set_bitmask_hole_as_input(reunion_of_bitmask)
! ! so all the mono excitation on the new generators
call is_a_good_candidate(threshold,is_ok,verbose)
call is_a_good_candidate(threshold_mlct,is_ok,verbose)
print*,'is_ok = ',is_ok
is_ok =.True.
if(.not.is_ok)cycle
@ -297,10 +304,8 @@ subroutine FOBOCI_lmct_old
double precision :: norm_tmp,norm_total
logical :: test_sym
double precision :: thr
double precision :: threshold
logical :: verbose,is_ok
verbose = .False.
threshold = 1.d-2
thr = 1.d-12
allocate(unpaired_bitmask(N_int,2))
allocate (occ(N_int*bit_kind_size,2))
@ -337,7 +342,7 @@ subroutine FOBOCI_lmct_old
call set_generators_to_psi_det
call set_bitmask_particl_as_input(reunion_of_bitmask)
call set_bitmask_hole_as_input(reunion_of_bitmask)
call is_a_good_candidate(threshold,is_ok,verbose)
call is_a_good_candidate(threshold_lmct,is_ok,verbose)
print*,'is_ok = ',is_ok
if(.not.is_ok)cycle
! ! so all the mono excitation on the new generators

6
plugins/FOBOCI/new_approach.irp.f
View File

@ -46,7 +46,7 @@ subroutine new_approach
verbose = .True.
threshold = threshold_singles
threshold = threshold_lmct
print*,'threshold = ',threshold
thr = 1.d-12
print*,''
@ -623,14 +623,14 @@ subroutine new_approach
print*,'ACTIVE ORBITAL ',iorb
do j = 1, n_inact_orb
jorb = list_inact(j)
if(dabs(one_body_dm_mo(iorb,jorb)).gt.threshold_singles)then
if(dabs(one_body_dm_mo(iorb,jorb)).gt.threshold_lmct)then
print*,'INACTIVE '
print*,'DM ',iorb,jorb,dabs(one_body_dm_mo(iorb,jorb))
endif
enddo
do j = 1, n_virt_orb
jorb = list_virt(j)
if(dabs(one_body_dm_mo(iorb,jorb)).gt.threshold_singles)then
if(dabs(one_body_dm_mo(iorb,jorb)).gt.threshold_mlct)then
print*,'VIRT '
print*,'DM ',iorb,jorb,dabs(one_body_dm_mo(iorb,jorb))
endif

211
plugins/FOBOCI/routines_foboci.irp.f
View File

@ -387,14 +387,14 @@ subroutine save_osoci_natural_mos
print*,'ACTIVE ORBITAL ',iorb
do j = 1, n_inact_orb
jorb = list_inact(j)
if(dabs(tmp(iorb,jorb)).gt.threshold_singles)then
if(dabs(tmp(iorb,jorb)).gt.threshold_lmct)then
print*,'INACTIVE '
print*,'DM ',iorb,jorb,(tmp(iorb,jorb))
endif
enddo
do j = 1, n_virt_orb
jorb = list_virt(j)
if(dabs(tmp(iorb,jorb)).gt.threshold_singles)then
if(dabs(tmp(iorb,jorb)).gt.threshold_mlct)then
print*,'VIRT '
print*,'DM ',iorb,jorb,(tmp(iorb,jorb))
endif
@ -519,14 +519,14 @@ subroutine set_osoci_natural_mos
print*,'ACTIVE ORBITAL ',iorb
do j = 1, n_inact_orb
jorb = list_inact(j)
if(dabs(tmp(iorb,jorb)).gt.threshold_singles)then
if(dabs(tmp(iorb,jorb)).gt.threshold_lmct)then
print*,'INACTIVE '
print*,'DM ',iorb,jorb,(tmp(iorb,jorb))
endif
enddo
do j = 1, n_virt_orb
jorb = list_virt(j)
if(dabs(tmp(iorb,jorb)).gt.threshold_singles)then
if(dabs(tmp(iorb,jorb)).gt.threshold_mlct)then
print*,'VIRT '
print*,'DM ',iorb,jorb,(tmp(iorb,jorb))
endif
@ -607,3 +607,206 @@ end
call print_hcc
end
subroutine dress_diag_elem_2h1p(dressing_H_mat_elem,ndet,lmct,i_hole)
use bitmasks
double precision, intent(inout) :: dressing_H_mat_elem(Ndet)
integer, intent(in) :: ndet,i_hole
logical, intent(in) :: lmct
! if lmct = .True. ===> LMCT
! else ===> MLCT
implicit none
integer :: i
integer :: n_p,n_h,number_of_holes,number_of_particles
integer :: exc(0:2,2,2)
integer :: degree
double precision :: phase
integer :: h1,h2,p1,p2,s1,s2
do i = 1, N_det
n_h = number_of_holes(psi_det(1,1,i))
n_p = number_of_particles(psi_det(1,1,i))
call get_excitation(ref_bitmask,psi_det(1,1,i),exc,degree,phase,N_int)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
if (n_h == 0.and.n_p==0)then ! CAS
dressing_H_mat_elem(i)+= total_corr_e_2h1p
if(lmct)then
dressing_H_mat_elem(i) += - corr_energy_2h1p_per_orb_ab(i_hole) - corr_energy_2h1p_per_orb_bb(i_hole)
endif
endif
if (n_h == 1.and.n_p==0)then ! 1h
dressing_H_mat_elem(i)+= 0.d0
else if (n_h == 0.and.n_p==1)then ! 1p
dressing_H_mat_elem(i)+= total_corr_e_2h1p
dressing_H_mat_elem(i) += - corr_energy_2h1p_per_orb_ab(p1) - corr_energy_2h1p_per_orb_aa(p1)
else if (n_h == 1.and.n_p==1)then ! 1h1p
! if(degree==1)then
dressing_H_mat_elem(i)+= total_corr_e_2h1p
dressing_H_mat_elem(i)+= - corr_energy_2h1p_per_orb_ab(h1)
! else
! dressing_H_mat_elem(i) += - corr_energy_2h2p_per_orb_ab(h1) &
! - 0.5d0 * (corr_energy_2h2p_per_orb_aa(h1) + corr_energy_2h2p_per_orb_bb(h1))
! dressing_H_mat_elem(i) += - corr_energy_2h2p_per_orb_ab(p2) &
! - 0.5d0 * (corr_energy_2h2p_per_orb_aa(p2) + corr_energy_2h2p_per_orb_bb(p2))
! dressing_H_mat_elem(i) += 0.5d0 * (corr_energy_2h2p_for_1h1p_double(h1,p1))
! endif
else if (n_h == 2.and.n_p==1)then ! 2h1p
dressing_H_mat_elem(i)+= 0.d0
else if (n_h == 1.and.n_p==2)then ! 1h2p
dressing_H_mat_elem(i)+= total_corr_e_2h1p
dressing_H_mat_elem(i) += - corr_energy_2h1p_per_orb_ab(h1)
endif
enddo
end
subroutine dress_diag_elem_1h2p(dressing_H_mat_elem,ndet,lmct,i_hole)
use bitmasks
double precision, intent(inout) :: dressing_H_mat_elem(Ndet)
integer, intent(in) :: ndet,i_hole
logical, intent(in) :: lmct
! if lmct = .True. ===> LMCT
! else ===> MLCT
implicit none
integer :: i
integer :: n_p,n_h,number_of_holes,number_of_particles
integer :: exc(0:2,2,2)
integer :: degree
double precision :: phase
integer :: h1,h2,p1,p2,s1,s2
do i = 1, N_det
n_h = number_of_holes(psi_det(1,1,i))
n_p = number_of_particles(psi_det(1,1,i))
call get_excitation(ref_bitmask,psi_det(1,1,i),exc,degree,phase,N_int)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
if (n_h == 0.and.n_p==0)then ! CAS
dressing_H_mat_elem(i)+= total_corr_e_1h2p
if(.not.lmct)then
dressing_H_mat_elem(i) += - corr_energy_1h2p_per_orb_ab(i_hole) - corr_energy_1h2p_per_orb_aa(i_hole)
endif
endif
if (n_h == 1.and.n_p==0)then ! 1h
dressing_H_mat_elem(i)+= total_corr_e_1h2p - corr_energy_1h2p_per_orb_ab(h1)
else if (n_h == 0.and.n_p==1)then ! 1p
dressing_H_mat_elem(i)+= 0.d0
else if (n_h == 1.and.n_p==1)then ! 1h1p
if(degree==1)then
dressing_H_mat_elem(i)+= total_corr_e_1h2p
dressing_H_mat_elem(i)+= - corr_energy_1h2p_per_orb_ab(h1)
else
dressing_H_mat_elem(i) +=0.d0
endif
! dressing_H_mat_elem(i) += - corr_energy_2h2p_per_orb_ab(h1) &
! - 0.5d0 * (corr_energy_2h2p_per_orb_aa(h1) + corr_energy_2h2p_per_orb_bb(h1))
! dressing_H_mat_elem(i) += - corr_energy_2h2p_per_orb_ab(p2) &
! - 0.5d0 * (corr_energy_2h2p_per_orb_aa(p2) + corr_energy_2h2p_per_orb_bb(p2))
! dressing_H_mat_elem(i) += 0.5d0 * (corr_energy_2h2p_for_1h1p_double(h1,p1))
! endif
else if (n_h == 2.and.n_p==1)then ! 2h1p
dressing_H_mat_elem(i)+= total_corr_e_1h2p
dressing_H_mat_elem(i)+= - corr_energy_1h2p_per_orb_ab(h1) - corr_energy_1h2p_per_orb_ab(h1)
else if (n_h == 1.and.n_p==2)then ! 1h2p
dressing_H_mat_elem(i) += 0.d0
endif
enddo
end
subroutine dress_diag_elem_2h2p(dressing_H_mat_elem,ndet)
use bitmasks
double precision, intent(inout) :: dressing_H_mat_elem(Ndet)
integer, intent(in) :: ndet
implicit none
integer :: i
integer :: n_p,n_h,number_of_holes,number_of_particles
integer :: exc(0:2,2,2)
integer :: degree
double precision :: phase
integer :: h1,h2,p1,p2,s1,s2
do i = 1, N_det
dressing_H_mat_elem(i)+= total_corr_e_2h2p
n_h = number_of_holes(psi_det(1,1,i))
n_p = number_of_particles(psi_det(1,1,i))
call get_excitation(ref_bitmask,psi_det(1,1,i),exc,degree,phase,N_int)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
if (n_h == 1.and.n_p==0)then ! 1h
dressing_H_mat_elem(i) += - corr_energy_2h2p_per_orb_ab(h1) &
- 0.5d0 * (corr_energy_2h2p_per_orb_aa(h1) + corr_energy_2h2p_per_orb_bb(h1))
else if (n_h == 0.and.n_p==1)then ! 1p
dressing_H_mat_elem(i) += - corr_energy_2h2p_per_orb_ab(p1) &
- 0.5d0 * (corr_energy_2h2p_per_orb_aa(p1) + corr_energy_2h2p_per_orb_bb(p1))
else if (n_h == 1.and.n_p==1)then ! 1h1p
if(degree==1)then
dressing_H_mat_elem(i) += - corr_energy_2h2p_per_orb_ab(h1) &
- 0.5d0 * (corr_energy_2h2p_per_orb_aa(h1) + corr_energy_2h2p_per_orb_bb(h1))
dressing_H_mat_elem(i) += - corr_energy_2h2p_per_orb_ab(p1) &
- 0.5d0 * (corr_energy_2h2p_per_orb_aa(p1) + corr_energy_2h2p_per_orb_bb(p1))
dressing_H_mat_elem(i) += 0.5d0 * (corr_energy_2h2p_for_1h1p_a(h1,p1) + corr_energy_2h2p_for_1h1p_b(h1,p1))
else
dressing_H_mat_elem(i) += - corr_energy_2h2p_per_orb_ab(h1) &
- 0.5d0 * (corr_energy_2h2p_per_orb_aa(h1) + corr_energy_2h2p_per_orb_bb(h1))
dressing_H_mat_elem(i) += - corr_energy_2h2p_per_orb_ab(p2) &
- 0.5d0 * (corr_energy_2h2p_per_orb_aa(p2) + corr_energy_2h2p_per_orb_bb(p2))
dressing_H_mat_elem(i) += 0.5d0 * (corr_energy_2h2p_for_1h1p_double(h1,p1))
endif
else if (n_h == 2.and.n_p==1)then ! 2h1p
dressing_H_mat_elem(i) += - corr_energy_2h2p_per_orb_ab(h1) - corr_energy_2h2p_per_orb_bb(h1) &
- corr_energy_2h2p_per_orb_ab(h2) &
- 0.5d0 * ( corr_energy_2h2p_per_orb_bb(h2) + corr_energy_2h2p_per_orb_bb(h2))
dressing_H_mat_elem(i) += - corr_energy_2h2p_per_orb_ab(p1)
if(s1.ne.s2)then
dressing_H_mat_elem(i) += corr_energy_2h2p_ab_2_orb(h1,h2)
else
dressing_H_mat_elem(i) += corr_energy_2h2p_bb_2_orb(h1,h2)
endif
else if (n_h == 1.and.n_p==2)then ! 1h2p
dressing_H_mat_elem(i) += - corr_energy_2h2p_per_orb_ab(h1) &
- 0.5d0 * (corr_energy_2h2p_per_orb_aa(h1) + corr_energy_2h2p_per_orb_bb(h1))
dressing_H_mat_elem(i) += - corr_energy_2h2p_per_orb_ab(p1) &
- 0.5d0 * (corr_energy_2h2p_per_orb_aa(p1) + corr_energy_2h2p_per_orb_bb(p1))
dressing_H_mat_elem(i) += - corr_energy_2h2p_per_orb_ab(p2) &
- 0.5d0 * (corr_energy_2h2p_per_orb_aa(p2) + corr_energy_2h2p_per_orb_bb(p2))
if(s1.ne.s2)then
dressing_H_mat_elem(i) += corr_energy_2h2p_ab_2_orb(p1,p2)
else
dressing_H_mat_elem(i) += corr_energy_2h2p_bb_2_orb(p1,p2)
endif
endif
enddo
end
subroutine diag_dressed_2h2p_hamiltonian_and_update_psi_det(i_hole,lmct)
implicit none
double precision, allocatable :: dressing_H_mat_elem(:),energies(:)
integer, intent(in) :: i_hole
logical, intent(in) :: lmct
! if lmct = .True. ===> LMCT
! else ===> MLCT
integer :: i
double precision :: hij
allocate(dressing_H_mat_elem(N_det),energies(N_states_diag))
print*,''
print*,'dressing with the 2h2p in a CC logic'
print*,''
do i = 1, N_det
call i_h_j(psi_det(1,1,i),psi_det(1,1,i),N_int,hij)
dressing_H_mat_elem(i) = hij
enddo
call dress_diag_elem_2h2p(dressing_H_mat_elem,N_det)
call dress_diag_elem_2h1p(dressing_H_mat_elem,N_det,lmct,i_hole)
call dress_diag_elem_1h2p(dressing_H_mat_elem,N_det,lmct,i_hole)
call davidson_diag_hjj(psi_det,psi_coef,dressing_H_mat_elem,energies,size(psi_coef,1),N_det,N_states_diag,N_int,output_determinants)
do i = 1, 2
print*,'psi_coef = ',psi_coef(i,1)
enddo
deallocate(dressing_H_mat_elem)
end