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Code Issues Releases Wiki Activity

minor modifs in printing

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This commit is contained in:
Emmanuel Giner 2016-11-25 19:23:09 +01:00
parent 8a91b293bf
commit ed1c7eb6f4
9 changed files with 209 additions and 312 deletions
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7
plugins/MRPT_Utils/EZFIO.cfg
View File

@ -5,3 +5,10 @@ interface: ezfio,provider,ocaml
default: True
[pure_state_specific_mrpt2]
type: logical
doc: If true, diagonalize the dressed matrix for each state and do a state following of the initial states
interface: ezfio,provider,ocaml
default: True

14
plugins/MRPT_Utils/MRPT_Utils.main.irp.f
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@ -10,16 +10,20 @@ end
subroutine routine_3
implicit none
integer :: i
!provide fock_virt_total_spin_trace
provide delta_ij
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'PT2 = ', second_order_pt_new(1)
print *, 'E = ', CI_energy(1)
print *, 'E+PT2 = ', CI_energy(1)+second_order_pt_new(1)
print *,'****** DIAGONALIZATION OF DRESSED MATRIX ******'
print *, 'E dressed= ', CI_dressed_pt2_new_energy(1)
do i = 1, N_States
print*,'State',i
write(*,'(A12,X,I3,A3,XX,F16.10)') ' PT2 ', i,' = ', second_order_pt_new(i)
write(*,'(A12,X,I3,A3,XX,F16.09)') ' E ', i,' = ', CI_energy(i)
write(*,'(A12,X,I3,A3,XX,F16.09)') ' E+PT2 ', i,' = ', CI_energy(i)+second_order_pt_new(i)
write(*,'(A12,X,I3,A3,XX,F16.09)') ' E dressed ', i,' = ', CI_dressed_pt2_new_energy(i)
write(*,'(A12,X,I3,A3,XX,F16.09)') ' S^2 ', i,' = ', CI_dressed_pt2_new_eigenvectors_s2(i)
enddo
end

21
plugins/MRPT_Utils/energies_cas.irp.f
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@ -241,13 +241,13 @@ BEGIN_PROVIDER [ double precision, one_anhil_one_creat, (n_act_orb,n_act_orb,2,2
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states)
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states)
if(orb_i == orb_j .and. ispin .ne. jspin)then
!if(orb_i == orb_j .and. ispin .ne. jspin)then
call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target)
one_anhil_one_creat(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target)
else
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target)
one_anhil_one_creat(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall(state_target) - energies(state_target)
endif
!else
! call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target)
! one_anhil_one_creat(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall(state_target) - energies(state_target)
!endif
enddo
enddo
enddo
@ -527,7 +527,7 @@ END_PROVIDER
double precision :: thresh_norm
thresh_norm = 1.d-10
thresh_norm = 1.d-20
@ -552,14 +552,7 @@ END_PROVIDER
call debug_det(psi_in_out,N_int)
print*, 'pb, i_ok ne 0 !!!'
endif
! call i_H_j_no_k_operators_from_act(psi_in_out(1,1,i),psi_det(1,1,i),N_int,hij_test)
call i_H_j(psi_in_out(1,1,i),psi_det(1,1,i),N_int,hij)
! if(i==1.and.dabs(hij)>1.d-8)then
! if(dabs(hij)>1.d-8)then
! print*, ispin,vorb,iorb
! print*, i,hij,hij_test
! pause
! endif
do j = 1, n_states
double precision :: coef,contrib
coef = psi_coef(i,j) !* psi_coef(i,j)
@ -635,7 +628,7 @@ BEGIN_PROVIDER [ double precision, one_anhil_inact, (n_inact_orb,n_act_orb,N_Sta
double precision :: thresh_norm
thresh_norm = 1.d-10
thresh_norm = 1.d-20
do aorb = 1,n_act_orb
orb_a = list_act(aorb)

6
plugins/MRPT_Utils/mrpt_dress.irp.f
View File

@ -84,7 +84,11 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip
do i_state = 1, N_states
coef_array(i_state) = psi_coef(index_i,i_state)
enddo
call get_delta_e_dyall(psi_det(1,1,index_i),tq(1,1,i_alpha),coef_array,hialpha,delta_e)
if(dabs(hialpha).le.1.d-10)then
delta_e = 1.d+20
else
call get_delta_e_dyall(psi_det(1,1,index_i),tq(1,1,i_alpha),coef_array,hialpha,delta_e)
endif
hij_array(index_i) = hialpha
call get_excitation(psi_det(1,1,index_i),tq(1,1,i_alpha),exc,degree,phase,N_int)
! phase_array(index_i) = phase

235
plugins/MRPT_Utils/mrpt_utils.irp.f
View File

@ -121,8 +121,8 @@
! 1h2p
delta_ij_tmp = 0.d0
!call give_1h2p_contrib(delta_ij_tmp)
call H_apply_mrpt_1h2p(delta_ij_tmp,N_det)
call give_1h2p_contrib(delta_ij_tmp)
!!!!call H_apply_mrpt_1h2p(delta_ij_tmp,N_det)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
@ -137,8 +137,8 @@
! 2h1p
delta_ij_tmp = 0.d0
!call give_2h1p_contrib(delta_ij_tmp)
call H_apply_mrpt_2h1p(delta_ij_tmp,N_det)
call give_2h1p_contrib(delta_ij_tmp)
!!!! call H_apply_mrpt_2h1p(delta_ij_tmp,N_det)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
@ -152,19 +152,19 @@
print*, '2h1p = ',accu
! 2h2p
!delta_ij_tmp = 0.d0
!call H_apply_mrpt_2h2p(delta_ij_tmp,N_det)
!accu = 0.d0
!do i_state = 1, N_states
!do i = 1, N_det
! do j = 1, N_det
! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
! enddo
!enddo
!second_order_pt_new_2h2p(i_state) = accu(i_state)
!enddo
!print*, '2h2p = ',accu
delta_ij_tmp = 0.d0
!!!!!call H_apply_mrpt_2h2p(delta_ij_tmp,N_det)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
enddo
second_order_pt_new_2h2p(i_state) = accu(i_state)
enddo
print*, '2h2p = ',accu
double precision :: contrib_2h2p(N_states)
call give_2h2p(contrib_2h2p)
@ -236,13 +236,15 @@ END_PROVIDER
logical, allocatable :: good_state_array(:)
double precision, allocatable :: s2_values_tmp(:)
integer :: i_other_state
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:), hmatrix_tmp(:,:)
integer :: i_state
double precision :: s2,e_0
integer :: i,j,k
double precision, allocatable :: s2_eigvalues(:)
double precision, allocatable :: e_array(:)
integer, allocatable :: iorder(:)
double precision :: overlap(N_det)
double precision, allocatable :: psi_tmp(:)
! Guess values for the "N_states_diag" states of the CI_dressed_pt2_new_eigenvectors
do j=1,min(N_states,N_det)
@ -265,82 +267,131 @@ END_PROVIDER
else if (diag_algorithm == "Lapack") then
allocate (eigenvectors(N_det,N_det))
allocate (eigenvalues(N_det))
call lapack_diag(eigenvalues,eigenvectors, &
Hmatrix_dressed_pt2_new_symmetrized(1,1,1),N_det,N_det)
CI_electronic_dressed_pt2_new_energy(:) = 0.d0
if (s2_eig) then
i_state = 0
allocate (s2_eigvalues(N_det))
allocate(index_good_state_array(N_det),good_state_array(N_det))
good_state_array = .False.
call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,&
N_det,size(eigenvectors,1))
do j=1,N_det
! Select at least n_states states with S^2 values closed to "expected_s2"
if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
i_state += 1
index_good_state_array(i_state) = j
good_state_array(j) = .True.
endif
if (i_state==N_states) then
exit
endif
if(pure_state_specific_mrpt2)then
allocate (hmatrix_tmp(N_det,N_det))
allocate (iorder(N_det))
allocate (psi_tmp(N_det))
print*,''
print*,'***************************'
do i_state = 1, N_states !! Big loop over states
print*,''
print*,'Diagonalizing with the dressing for state',i_state
do i = 1, N_det
do j = 1, N_det
hmatrix_tmp(j,i) = Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state)
enddo
enddo
if (i_state /= 0) then
! Fill the first "i_state" states that have a correct S^2 value
do j = 1, i_state
do i=1,N_det
CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,index_good_state_array(j))
enddo
CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(index_good_state_array(j))
CI_dressed_pt2_new_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(j))
enddo
i_other_state = 0
do j = 1, N_det
if(good_state_array(j))cycle
i_other_state +=1
if(i_state+i_other_state.gt.n_states_diag)then
exit
endif
do i=1,N_det
CI_dressed_pt2_new_eigenvectors(i,i_state+i_other_state) = eigenvectors(i,j)
enddo
CI_electronic_dressed_pt2_new_energy(i_state+i_other_state) = eigenvalues(j)
CI_dressed_pt2_new_eigenvectors_s2(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state)
enddo
else
print*,''
print*,'!!!!!!!! WARNING !!!!!!!!!'
print*,' Within the ',N_det,'determinants selected'
print*,' and the ',N_states_diag,'states requested'
print*,' We did not find any state with S^2 values close to ',expected_s2
print*,' We will then set the first N_states eigenvectors of the H matrix'
print*,' as the CI_dressed_pt2_new_eigenvectors'
print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
print*,''
do j=1,min(N_states_diag,N_det)
do i=1,N_det
CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j)
enddo
CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(j)
CI_dressed_pt2_new_eigenvectors_s2(j) = s2_eigvalues(j)
enddo
endif
deallocate(index_good_state_array,good_state_array)
deallocate(s2_eigvalues)
else
call u_0_S2_u_0(CI_dressed_pt2_new_eigenvectors_s2,eigenvectors,N_det,psi_det,N_int,&
min(N_det,N_states_diag),size(eigenvectors,1))
! Select the "N_states_diag" states of lowest energy
do j=1,min(N_det,N_states_diag)
do i=1,N_det
CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j)
enddo
CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(j)
call lapack_diag(eigenvalues,eigenvectors, &
Hmatrix_dressed_pt2_new_symmetrized(1,1,1),N_det,N_det)
write(*,'(A86)')'Looking for the most overlapping state within all eigenvectors of the dressed matrix'
print*,''
print*,'Calculating the overlap for ...'
do i = 1, N_det
overlap(i) = 0.d0
iorder(i) = i
print*,'eigenvector',i
do j = 1, N_det
overlap(i)+= psi_coef(j,i_state) * eigenvectors(j,i)
enddo
overlap(i) = -dabs(overlap(i))
print*,'energy = ',eigenvalues(i) + nuclear_repulsion
print*,'overlap = ',dabs(overlap(i))
enddo
print*,''
print*,'Sorting the eigenvectors per overlap'
call dsort(overlap,iorder,n_states)
print*,''
print*,'The most overlapping state is the ',iorder(1)
print*,'with the overlap of ',dabs(overlap(1))
print*,'and an energy of ',eigenvalues(iorder(1)) + nuclear_repulsion
print*,'Calculating the S^2 value ...'
do i=1,N_det
CI_dressed_pt2_new_eigenvectors(i,i_state) = eigenvectors(i,iorder(1))
psi_tmp(i) = eigenvectors(i,iorder(1))
enddo
CI_electronic_dressed_pt2_new_energy(i_state) = eigenvalues(iorder(1))
call u_0_S2_u_0(CI_dressed_pt2_new_eigenvectors_s2(i_state),psi_tmp,N_det,psi_det,N_int,1,N_det)
print*,'S^2 = ', CI_dressed_pt2_new_eigenvectors_s2(i_state)
enddo
else
call lapack_diag(eigenvalues,eigenvectors, &
Hmatrix_dressed_pt2_new_symmetrized(1,1,1),N_det,N_det)
CI_electronic_dressed_pt2_new_energy(:) = 0.d0
if (s2_eig) then
i_state = 0
allocate (s2_eigvalues(N_det))
allocate(index_good_state_array(N_det),good_state_array(N_det))
good_state_array = .False.
call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,&
N_det,size(eigenvectors,1))
do j=1,N_det
! Select at least n_states states with S^2 values closed to "expected_s2"
print*, eigenvalues(j)+nuclear_repulsion, s2_eigvalues(j)
if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
i_state += 1
index_good_state_array(i_state) = j
good_state_array(j) = .True.
endif
if (i_state==N_states) then
exit
endif
enddo
if (i_state /= 0) then
! Fill the first "i_state" states that have a correct S^2 value
do j = 1, i_state
do i=1,N_det
CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,index_good_state_array(j))
enddo
CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(index_good_state_array(j))
CI_dressed_pt2_new_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(j))
enddo
i_other_state = 0
do j = 1, N_det
if(good_state_array(j))cycle
i_other_state +=1
if(i_state+i_other_state.gt.n_states)then
exit
endif
do i=1,N_det
CI_dressed_pt2_new_eigenvectors(i,i_state+i_other_state) = eigenvectors(i,j)
enddo
CI_electronic_dressed_pt2_new_energy(i_state+i_other_state) = eigenvalues(j)
CI_dressed_pt2_new_eigenvectors_s2(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state)
enddo
else
print*,''
print*,'!!!!!!!! WARNING !!!!!!!!!'
print*,' Within the ',N_det,'determinants selected'
print*,' and the ',N_states_diag,'states requested'
print*,' We did not find any state with S^2 values close to ',expected_s2
print*,' We will then set the first N_states eigenvectors of the H matrix'
print*,' as the CI_dressed_pt2_new_eigenvectors'
print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
print*,''
do j=1,min(N_states_diag,N_det)
do i=1,N_det
CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j)
enddo
CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(j)
CI_dressed_pt2_new_eigenvectors_s2(j) = s2_eigvalues(j)
enddo
endif
deallocate(index_good_state_array,good_state_array)
deallocate(s2_eigvalues)
else
call u_0_S2_u_0(CI_dressed_pt2_new_eigenvectors_s2,eigenvectors,N_det,psi_det,N_int,&
min(N_det,N_states_diag),size(eigenvectors,1))
! Select the "N_states_diag" states of lowest energy
do j=1,min(N_det,N_states)
do i=1,N_det
CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j)
enddo
CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(j)
enddo
endif
deallocate(eigenvectors,eigenvalues)
endif
deallocate(eigenvectors,eigenvalues)
endif
@ -361,7 +412,7 @@ BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_energy, (N_states_diag) ]
CI_dressed_pt2_new_energy(j) = CI_electronic_dressed_pt2_new_energy(j) + nuclear_repulsion
write(st,'(I4)') j
call write_double(output_determinants,CI_dressed_pt2_new_energy(j),'Energy of state '//trim(st))
call write_double(output_determinants,CI_eigenvectors_s2(j),'S^2 of state '//trim(st))
call write_double(output_determinants, CI_dressed_pt2_new_eigenvectors_s2(j) ,'S^2 of state '//trim(st))
enddo
END_PROVIDER

6
plugins/MRPT_Utils/print_1h2p.irp.f
View File

@ -8,8 +8,10 @@ end
subroutine routine_2
implicit none
integer :: i,j
do i =1, n_inact_orb
write(*,'(100(F16.10,X))')one_anhil_one_creat_inact_virt(i,:,1)
do i =1, n_act_orb
!do i =1, 2
write(*,'(I3,x,100(F16.10,X))')i,one_anhil_one_creat(i,:,:,:,1)
! write(*,'(I3,x,100(F16.10,X))')i,one_anhil_one_creat(1,4,1,2,1)
enddo

183
plugins/MRPT_Utils/special_hij.irp.f
View File

@ -1,183 +0,0 @@
subroutine i_H_j_no_k_operators_from_act(key_i,key_j,Nint,hij)
use bitmasks
implicit none
BEGIN_DOC
! Returns <i|H|j> where i and j are determinants
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
double precision, intent(out) :: hij
integer :: exc(0:2,2,2)
integer :: degree
double precision :: get_mo_bielec_integral, phase
integer :: m,n,p,q
integer :: i,j,k
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem
integer :: n_occ_ab(2)
logical :: has_mipi(Nint*bit_kind_size)
double precision :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size), miip_other(Nint*bit_kind_size)
PROVIDE mo_bielec_integrals_in_map mo_integrals_map
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num)
ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num)
ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num)
ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
hij = 0.d0
!DIR$ FORCEINLINE
call get_excitation_degree(key_i,key_j,degree,Nint)
select case (degree)
case (2)
call get_double_excitation(key_i,key_j,exc,phase,Nint)
if (exc(0,1,1) == 1) then
! Mono alpha, mono beta
hij = phase*get_mo_bielec_integral( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
exc(1,2,2) ,mo_integrals_map)
else if (exc(0,1,1) == 2) then
! Double alpha
hij = phase*(get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(1,2,1), &
exc(2,2,1) ,mo_integrals_map) - &
get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(2,2,1), &
exc(1,2,1) ,mo_integrals_map) )
else if (exc(0,1,2) == 2) then
! Double beta
hij = phase*(get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(1,2,2), &
exc(2,2,2) ,mo_integrals_map) - &
get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(2,2,2), &
exc(1,2,2) ,mo_integrals_map) )
endif
case (1)
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
has_mipi = .False.
logical :: is_i_in_active
double precision :: accu_a, accu_b, accu_core
accu_a = 0.d0
accu_b = 0.d0
if (exc(0,1,1) == 1) then
! Mono alpha
m = exc(1,1,1)
p = exc(1,2,1)
do k = 1, elec_alpha_num
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
if(.not.is_i_in_active(i))then
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
else
! print*, i,get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
miip(i) = 1.0d0 * get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
accu_a += miip(i)
endif
enddo
do k = 1, elec_beta_num
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
if(.not.is_i_in_active(i))then
miip_other(i) = 0.d0
else
! print*, i,get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
miip_other(i) = 1.0d0 * get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
accu_b += miip(i)
endif
enddo
! print*, accu_a,accu_b,accu_a + accu_b
accu_a = 0.d0
accu_b = 0.d0
accu_core = mo_mono_elec_integral(m,p)
do k = 1, elec_alpha_num
hij = hij + mipi(occ(k,1)) - miip(occ(k,1))
accu_Core += mipi(occ(k,1))
if(is_i_in_active(occ(k,1)))then
accu_a += miip(occ(k,1))
else
accu_Core -= miip(occ(k,1))
endif
enddo
! print*, hij,accu_core
do k = 1, elec_beta_num
hij = hij + mipi(occ(k,2)) - miip_other(occ(k,2))
accu_Core += mipi(occ(k,2))
if(is_i_in_active(occ(k,2)))then
accu_b += miip_other(occ(k,2))
else
accu_Core -= miip_other(occ(k,2))
endif
enddo
! print*, hij,accu_core,accu_core - accu_a - accu_b
! print*, accu_a,accu_b,accu_a + accu_b
! pause
else
! Mono beta
m = exc(1,1,2)
p = exc(1,2,2)
do k = 1, elec_beta_num
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
if(.not.is_i_in_active(i))then
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
else
miip(i) = 1.0d0 * get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
endif
enddo
do k = 1, elec_alpha_num
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
if(.not.is_i_in_active(i))then
miip_other(i) = 0.d0
else
miip_other(i) = 1.0d0 * get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
endif
enddo
do k = 1, elec_alpha_num
hij = hij + mipi(occ(k,1)) - miip_other(occ(k,1))
enddo
do k = 1, elec_beta_num
hij = hij + mipi(occ(k,2)) - miip(occ(k,2))
enddo
endif
hij = phase*(hij + mo_mono_elec_integral(m,p))
case (0)
hij = diag_H_mat_elem(key_i,Nint)
end select
end

29
plugins/loc_cele/loc_exchange_int.irp.f
View File

@ -13,21 +13,21 @@ program loc_int
iorb = list_core_inact(i)
exchange_int = 0.d0
iorder = 0
print*,''
if(list_core_inact_check(iorb) == .False.)cycle
do j = i+1, n_core_inact_orb
jorb = list_core_inact(j)
iorder(jorb) = jorb
exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb)
if(list_core_inact_check(jorb) == .False.)then
exchange_int(jorb) = 0.d0
else
exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb)
endif
enddo
n_rot += 1
call dsort(exchange_int,iorder,mo_tot_num)
indices(n_rot,1) = iorb
indices(n_rot,2) = iorder(1)
list_core_inact_check(iorder(1)) = .False.
print*,indices(n_rot,1),indices(n_rot,2)
print*,''
print*,''
enddo
print*,'****************************'
print*,'-+++++++++++++++++++++++++'
@ -45,21 +45,21 @@ program loc_int
iorb = list_act(i)
exchange_int = 0.d0
iorder = 0
print*,''
if(list_core_inact_check(iorb) == .False.)cycle
do j = i+1, n_act_orb
jorb = list_act(j)
iorder(jorb) = jorb
exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb)
if(list_core_inact_check(jorb) == .False.)then
exchange_int(jorb) = 0.d0
else
exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb)
endif
enddo
n_rot += 1
call dsort(exchange_int,iorder,mo_tot_num)
indices(n_rot,1) = iorb
indices(n_rot,2) = iorder(1)
list_core_inact_check(iorder(1)) = .False.
print*,indices(n_rot,1),indices(n_rot,2)
print*,''
print*,''
enddo
print*,'****************************'
print*,'-+++++++++++++++++++++++++'
@ -82,16 +82,17 @@ program loc_int
do j = i+1, n_virt_orb
jorb = list_virt(j)
iorder(jorb) = jorb
exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb)
if(list_core_inact_check(jorb) == .False.)then
exchange_int(jorb) = 0.d0
else
exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb)
endif
enddo
n_rot += 1
call dsort(exchange_int,iorder,mo_tot_num)
indices(n_rot,1) = iorb
indices(n_rot,2) = iorder(1)
list_core_inact_check(iorder(1)) = .False.
print*,indices(n_rot,1),indices(n_rot,2)
print*,''
print*,''
enddo
print*,'****************************'
print*,'-+++++++++++++++++++++++++'

20
src/Determinants/slater_rules.irp.f
View File

@ -2168,9 +2168,27 @@ subroutine H_u_0_stored(v_0,u_0,hmatrix,sze)
double precision, intent(in) :: u_0(sze)
v_0 = 0.d0
call matrix_vector_product(u_0,v_0,hmatrix,sze,sze)
end
subroutine H_s2_u_0_stored(v_0,u_0,hmatrix,s2matrix,sze)
use bitmasks
implicit none
BEGIN_DOC
! Computes v_0 = H|u_0>
!
! n : number of determinants
!
! uses the big_matrix_stored array
END_DOC
integer, intent(in) :: sze
double precision, intent(in) :: hmatrix(sze,sze),s2matrix(sze,sze)
double precision, intent(out) :: v_0(sze)
double precision, intent(in) :: u_0(sze)
v_0 = 0.d0
call matrix_vector_product(u_0,v_0,hmatrix,sze,sze)
end
subroutine u_0_H_u_0_stored(e_0,u_0,hmatrix,sze)
use bitmasks
implicit none