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39db434f63
quantum_package/plugins/MRCC/mrcc_utils.irp.f
Manu 39db434f63 MRCC(PT2) converges
2015-07-02 00:45:36 +02:00

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7.2 KiB
Fortran
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BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, lambda_pert, (N_states,psi_det_size) ]
implicit none
BEGIN_DOC
! cm/<Psi_0|H|D_m>
END_DOC
integer :: i,k
double precision :: ihpsi(N_states), hii
!integer :: icount
!integer :: icount_manu
!integer :: icount_gregoire
!icount = 0
!icount_manu = 0
!icount_gregoire = 0
k = 1
print*,'psi_cas_energy_diagonalized = ', psi_cas_energy_diagonalized(k) + nuclear_repulsion
do i=1,N_det_non_cas
! Questions : psi_cas_coef normalized or not ?
call i_h_psi(psi_non_cas(1,1,i), psi_cas, psi_cas_coef, N_int, N_det_cas, &
size(psi_cas_coef,1), n_states, ihpsi)
call i_h_j(psi_non_cas(1,1,i),psi_non_cas(1,1,i),N_int,hii)
do k=1,N_states
lambda_pert(k,i) = 0.d0
lambda_mrcc(k,i) = 0.d0
lambda_pert(k,i) = 1.d0 / (psi_cas_energy_diagonalized(k)-hii)
lambda_mrcc(k,i) = psi_non_cas_coef(i,k)/ihpsi(k)
lambda_mrcc(k,i) = lambda_pert(k,i)
cycle
if (dabs(psi_non_cas_coef(i,k)).le.1.d-6) then
cycle
else
lambda_pert(k,i) = 1.d0 / (psi_cas_energy_diagonalized(k)-hii)
lambda_mrcc(k,i) = psi_non_cas_coef(i,k)/ihpsi(k)
lambda_mrcc(k,i) = lambda_pert(k,i)
cycle
! icount = icount+1
if (dabs(ihpsi(k)).le.1.d-6) then
lambda_pert(k,i) = 0.d0
lambda_mrcc(k,i) = 0.d0
! icount_manu = icount_manu+1
cycle
else
if ((lambda_mrcc(k,i)*lambda_pert(k,i))<0.d0)then
lambda_mrcc(k,i) = lambda_pert(k,i)
else if ((lambda_mrcc(k,i)/lambda_pert(k,i))>1.2d0) then
lambda_mrcc(k,i) = lambda_pert(k,i)
! icount_gregoire = icount_gregoire + 1
else
if ((lambda_mrcc(k,i)/lambda_pert(k,i))<0.1d0 .or. (lambda_mrcc(k,i)/lambda_pert(k,i))>=0d0) then
lambda_mrcc(k,i) = lambda_mrcc(k,i)*((cos((lambda_mrcc(k,i)/lambda_pert(k,i))*3.141592653589793d0/0.1d0+3.141592653589793d0)+1d0)/2.d0) &
+ lambda_pert(k,i)*(1.d0-((cos((lambda_mrcc(k,i)/lambda_pert(k,i))*3.141592653589793d0/0.1d0+3.141592653589793d0)+1.d0)/2.d0))
elseif ((lambda_mrcc(k,i)/lambda_pert(k,i))<=1.2d0 .or. (lambda_mrcc(k,i)/lambda_pert(k,i))>1.0d0) then
lambda_mrcc(k,i) = lambda_mrcc(k,i)*(1.d0-(cos(abs(2.d0-(lambda_mrcc(k,i)/lambda_pert(k,i)))*3.141592653589793d0/0.2d0+3.141592653589793d0)+1.d0)/2d0) &
+ lambda_pert(k,i)*((cos(abs(2.d0-(lambda_mrcc(k,i)/lambda_pert(k,i)))*3.141592653589793d0/0.2d0+3.141592653589793d0)+1.d0)/2.d0)
! icount_gregoire = icount_gregoire + 1
endif
endif
endif
endif
enddo
enddo
!print *, 'icount, icount_manu, icount_gregoire'
!print *, icount, icount_manu, icount_gregoire
!do i=1,N_det_non_cas
! write(33,*) float(lambda_mrcc(1,i)), float(lambda_pert(1,i))
!enddo
!write(33,*) ''
!write(33,*) ''
END_PROVIDER
BEGIN_PROVIDER [ character*(32), dressing_type ]
implicit none
BEGIN_DOC
! [ Simple | MRCC ]
END_DOC
dressing_type = "MRCC"
END_PROVIDER
BEGIN_PROVIDER [ double precision, delta_ij_non_cas, (N_det_non_cas, N_det_non_cas,N_states) ]
implicit none
BEGIN_DOC
! Dressing matrix in SD basis
END_DOC
delta_ij_non_cas = 0.d0
call H_apply_mrcc_simple(delta_ij_non_cas,N_det_non_cas)
END_PROVIDER
BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
implicit none
BEGIN_DOC
! Dressing matrix in N_det basis
END_DOC
integer :: i,j,m
delta_ij = 0.d0
if (dressing_type == "MRCC") then
call H_apply_mrcc(delta_ij,N_det)
else if (dressing_type == "Simple") then
do m=1,N_states
do j=1,N_det_non_cas
do i=1,N_det_non_cas
delta_ij(idx_non_cas(i),idx_non_cas(j),m) = delta_ij_non_cas(i,j,m)
enddo
enddo
enddo
endif
do i = 1, N_det
do j = 1, N_det
do m = 1, N_states
if(isnan(delta_ij(j,i,m)))then
delta_ij(j,i,m) = 0.d0
endif
enddo
enddo
enddo
!integer :: i_I
!do i_I = 1, N_det_cas
! print*,''
! print*,'i_I = ',i_I
! print*,'psi_coef_cas = ',psi_coef(idx_cas(i_I), 1)
! print*,'delta_ij ',delta_ij(idx_cas(i_I),idx_cas(i_I),1)
!enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det) ]
implicit none
BEGIN_DOC
! Dressed H with Delta_ij
END_DOC
integer :: i, j
do j=1,N_det
do i=1,N_det
h_matrix_dressed(i,j) = h_matrix_all_dets(i,j) + delta_ij(i,j,1)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, CI_electronic_energy_dressed, (N_states_diag) ]
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_dressed, (N_det,N_states_diag) ]
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (N_states_diag) ]
implicit none
BEGIN_DOC
! Eigenvectors/values of the CI matrix
END_DOC
integer :: i,j
do j=1,N_states_diag
do i=1,N_det
CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
enddo
enddo
if (diag_algorithm == "Davidson") then
integer :: istate
istate = 1
call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed, &
size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_determinants,istate)
else if (diag_algorithm == "Lapack") then
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
allocate (eigenvalues(N_det))
call lapack_diag(eigenvalues,eigenvectors, &
H_matrix_dressed,size(H_matrix_dressed,1),N_det)
CI_electronic_energy_dressed(:) = 0.d0
do i=1,N_det
CI_eigenvectors_dressed(i,1) = eigenvectors(i,1)
enddo
integer :: i_state
double precision :: s2
i_state = 0
if (s2_eig) then
do j=1,N_det
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
if(dabs(s2-expected_s2).le.0.3d0)then
i_state += 1
do i=1,N_det
CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
enddo
CI_electronic_energy_dressed(i_state) = eigenvalues(j)
CI_eigenvectors_s2_dressed(i_state) = s2
endif
if (i_state.ge.N_states_diag) then
exit
endif
enddo
else
do j=1,N_states_diag
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
i_state += 1
do i=1,N_det
CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
enddo
CI_electronic_energy_dressed(i_state) = eigenvalues(j)
CI_eigenvectors_s2_dressed(i_state) = s2
enddo
endif
deallocate(eigenvectors,eigenvalues)
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
implicit none
BEGIN_DOC
! N_states lowest eigenvalues of the dressed CI matrix
END_DOC
integer :: j
character*(8) :: st
call write_time(output_determinants)
do j=1,N_states_diag
CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
enddo
END_PROVIDER
subroutine diagonalize_CI_dressed
implicit none
BEGIN_DOC
! Replace the coefficients of the CI states by the coefficients of the
! eigenstates of the CI matrix
END_DOC
integer :: i,j
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
end
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