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Added OVB_effective_Hamiltonian

This commit is contained in:
Emmanuel Giner 2016-02-17 12:22:45 +01:00
parent 27a121bc1b
commit cc71d6f83d
14 changed files with 606 additions and 1 deletions
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37
plugins/Dressed_Ref_Hamiltonian/Dressed_Ref_Hamiltonian.main.irp.f Normal file
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program Dressed_Ref_Hamiltonian implicit none
BEGIN_DOC
! TODO
END_DOC
print *, ' _/ '
print *, ' -:\_?, _Jm####La '
print *, 'J"(:" > _]#AZ#Z#UUZ##, '
print *, '_,::./ %(|i%12XmX1*1XL _?, '
print *, ' \..\ _\(vmWQwodY+ia%lnL _",/ ( '
print *, ' .:< ]J=mQD?WXn<uQWmmvd, -.-:=!'
print *, ' "{Z jC]QW|=3Zv)Bi3BmXv3 = _7'
print *, ' ]h[Z6)WQ;)jZs]C;|$BZv+, : ./ '
print *, ' -#sJX%$Wmm#ev]hinW#Xi:` c ; '
print *, ' #X#X23###1}vI$WWmX1>|,)nr" '
print *, ' 4XZ#Xov1v}=)vnXAX1nnv;1n" '
print *, ' ]XX#ZXoovvvivnnnlvvo2*i7 '
print *, ' "23Z#1S2oo2XXSnnnoSo2>v" '
print *, ' miX#L -~`""!!1}oSoe|i7 '
print *, ' 4cn#m, v221=|v[ '
print *, ' ]hI3Zma,;..__wXSe=+vo '
print *, ' ]Zov*XSUXXZXZXSe||vo2 '
print *, ' ]Z#><iiii|i||||==vn2( '
print *, ' ]Z#i<ii||+|=||=:{no2[ '
print *, ' ]ZUsiiiiivi|=||=vo22[ '
print *, ' ]XZvlliiIi|i=|+|vooo '
print *, ' =v1llli||||=|||||lii( '
print *, ' ]iillii||||||||=>=|< '
print *, ' -ziiiii||||||+||==+> '
print *, ' -%|+++||=|=+|=|==/ '
print *, ' -a>====+|====-:- '
print *, ' "~,- -- /- '
print *, ' -. )> '
print *, ' .~ +- '
print *, ' . .... : . '
print *, ' -------~ '
print *, ''
end

1
plugins/Dressed_Ref_Hamiltonian/NEEDED_CHILDREN_MODULES Normal file
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MRCC_Utils

16
plugins/Dressed_Ref_Hamiltonian/README.rst Normal file
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=======================
Dressed_Ref_Hamiltonian
=======================
The following modules proposes to build an effective Hamiltonian
spanned on the reference determinants supposed to be the CAS ones.
The effective matrix Hamiltonian are built using the multi parentage
proposal used in the MR-CCSD formalism of Giner et. al. (JCP, 144, 064101 (2016); doi: 10.1063/1.4940781)
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.

41
plugins/Dressed_Ref_Hamiltonian/dressed_eigenvectors.irp.f Normal file
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BEGIN_PROVIDER [double precision, psi_ref_coef_dressed, (n_det_ref,N_states) ]
&BEGIN_PROVIDER [double precision, energies_ref_dressed, (N_states) ]
implicit none
integer :: i,j,k,l,istate,igoodstate
double precision, allocatable :: H_matrix_tmp(:,:)
double precision, allocatable :: eigvalues(:),eigvectors(:,:),psi_coef_ref_tmp(:)
double precision :: accu, accu1
allocate(H_matrix_tmp(n_det_ref,n_det_ref))
allocate(eigvalues(n_det_ref))
allocate(eigvectors(n_det_ref,n_det_ref))
allocate(psi_coef_ref_tmp(n_det_ref))
do istate = 1, N_states
accu1 = 0.d0
do j = 1, n_det_ref
accu1 += psi_ref_coef(j,istate)**2 ! norm of the "istate" eigenvector in the projected in the reference space
do k = 1, n_det_ref
H_matrix_tmp(j,k) = hamiltonian_total_dressed(j,k,istate)
enddo
enddo
accu1 = 1.d0/dsqrt(accu1)
do j = 1, n_det_ref
psi_coef_ref_tmp(j) = psi_ref_coef(j,istate) * accu1
enddo
call lapack_diagd(eigvalues,eigvectors,H_matrix_tmp,n_det_ref,n_det_ref)
do j = 1, n_det_ref
accu = 0.d0
do k = 1, n_det_ref
accu += eigvectors(k,j) * psi_coef_ref_tmp(k)
enddo
if(dabs(accu).gt.0.9d0)then
igoodstate = j
exit
endif
enddo
energies_ref_dressed(istate) = eigvalues(igoodstate)
do j = 1,n_det_ref
psi_ref_coef_dressed(j,istate) = eigvectors(j,igoodstate)
enddo
enddo
END_PROVIDER

46
plugins/Dressed_Ref_Hamiltonian/dressed_hamiltonian.irp.f Normal file
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BEGIN_PROVIDER [double precision, dressing_ref_hamiltonian, (n_det_ref,n_det_ref,N_states)]
implicit none
integer :: i,j,k,l
integer :: ii,jj,istate
double precision :: hij,sec_order,H_ref(N_det_ref),hik,hkl
integer :: idx(0:N_det_ref)
double precision :: accu_negative,accu_positive,phase
integer :: degree_exc_ionic,degree_exc_neutral,exc(0:2,2,2)
dressing_ref_hamiltonian = 0.d0
accu_negative = 0.d0
accu_positive = 0.d0
integer :: h1,p1,h2,p2,s1,s2
do istate = 1, N_states
do i = 1, N_det_non_ref
call filter_connected_i_H_psi0(psi_ref,psi_non_ref(1,1,i),N_int,N_det_ref,idx)
H_ref = 0.d0
do ii=1,idx(0)
k = idx(ii)
!DEC$ FORCEINLINE
call i_H_j(psi_ref(1,1,k),psi_non_ref(1,1,i),N_int,hij)
H_ref(k) = hij
enddo
do ii= 1, idx(0)
k = idx(ii)
hik = H_ref(k) * lambda_mrcc(istate,i)
do jj = 1, idx(0)
l = idx(jj)
dressing_ref_hamiltonian(k,l,istate) += hik * H_ref(l)
enddo
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, hamiltonian_total_dressed, (n_det_ref,n_det_ref,N_states)]
implicit none
integer :: i,j,k
do k = 1, N_states
do i = 1, N_det_ref
do j = 1, N_det_ref
hamiltonian_total_dressed(j,i,k) = dressing_ref_hamiltonian(j,i,k) + ref_hamiltonian_matrix(j,i)
enddo
enddo
enddo
END_PROVIDER

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plugins/Dressed_Ref_Hamiltonian/print_CAS_effective_Hamiltonian.irp.f Normal file
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program print
read_wf = .True.
touch read_wf
call provide_all_stuffs
end
subroutine provide_all_stuffs
implicit none
provide ref_hamiltonian_matrix dressing_ref_hamiltonian
integer :: i,j,istate
double precision, allocatable :: psi_restart_ref_normalized(:),psi_ref_zeroth_order(:),psi_ref_dressed(:)
double precision, allocatable :: eigvalues(:),eigvectors(:,:)
double precision, allocatable :: H_dressed(:,:)
double precision, allocatable :: H_print(:,:)
double precision :: accu_norm
allocate (H_dressed(N_det_ref,N_det_ref))
allocate (H_print(N_det_ref,N_det_ref))
allocate (psi_restart_ref_normalized(N_det_ref))
allocate (psi_ref_zeroth_order(N_det_ref))
print*,'# nuclear_repulsion = ',nuclear_repulsion
allocate (psi_ref_dressed(N_det_ref))
allocate (eigvalues(N_det_ref))
allocate (eigvectors(N_det_ref,N_det_ref))
do istate= 1, N_states
do i = 1, N_det_ref
do j = 1, N_det_ref
H_print(i,j) = ref_hamiltonian_matrix(j,i)
enddo
enddo
do i = 1, N_det_ref
H_print(i,i) -= ref_hamiltonian_matrix(1,1)
enddo
print*,'Ref Hamiltonian matrix emelent = ',ref_hamiltonian_matrix(1,1)
print*,'ISTATE = ',istate
accu_norm = 0.d0
do i = 1, N_det_ref
accu_norm += psi_ref_coef(i,1) * psi_ref_coef(i,1)
enddo
print*,'accu_norm = ',accu_norm
accu_norm = 1.d0/dsqrt(accu_norm)
do i = 1, N_det_ref
psi_restart_ref_normalized(i) = psi_ref_coef(i,istate)* accu_norm
enddo
print*,'-------------------'
print*,'-------------------'
print*,'CAS MATRIX '
print*,''
do i = 1, N_det_ref
write(*,'(10(F8.5 ,4X))') H_print(i,:)
enddo
print*,''
print*,'-------------------'
print*,'-------------------'
print*,'CAS MATRIX DRESSING'
print*,''
do i = 1, N_det_ref
write(*,'(10(F8.5 ,4X))') dressing_ref_hamiltonian(i,:,istate)
enddo
print*,''
print*,'-------------------'
print*,'-------------------'
do i = 1, N_det_ref
do j = 1, N_det_ref
H_dressed(j,i) = ref_hamiltonian_matrix(j,i) + dressing_ref_hamiltonian(j,i,istate)
H_print(i,j) += dressing_ref_hamiltonian(j,i,istate)
enddo
enddo
print*,''
print*,'-------------------'
print*,'-------------------'
print*,'TOTAL DRESSED H MATRIX '
print*,''
do i = 1, N_det_ref
write(*,'(10(F8.5 ,4X))') H_print(i,:)
enddo
print*,''
print*,''
print*,''
call lapack_diagd(eigvalues,eigvectors,ref_hamiltonian_matrix,n_det_ref,n_det_ref)
do i = 1, N_det_ref
psi_ref_zeroth_order(i) = eigvectors(i,istate)
enddo
call lapack_diagd(eigvalues,eigvectors,H_dressed,n_det_ref,n_det_ref)
do i = 1, N_det_ref
psi_ref_dressed(i) = eigvectors(i,istate)
enddo
print*,'E+PT2 = ',eigvalues(istate) + nuclear_repulsion
do i = 1, N_det_ref
write(*,'(10(F10.7 ,4X))') psi_ref_coef(i,istate)/psi_ref_coef(1,istate), psi_ref_dressed(i)/psi_ref_dressed(1),psi_ref_zeroth_order(i)/psi_ref_zeroth_order(1)
enddo
enddo
deallocate (H_dressed)
deallocate (H_print)
deallocate (psi_restart_ref_normalized)
deallocate (psi_ref_zeroth_order)
deallocate (psi_ref_dressed)
deallocate (eigvalues)
deallocate (eigvectors)
end

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plugins/MRCC_Utils/NEEDED_CHILDREN_MODULES
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Perturbation Selectors_full Generators_full Psiref_Utils
Perturbation Selectors_full Generators_full Psiref_Utils Psiref_CAS

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plugins/MRCC_Utils/mrcc_dummy.irp.f Normal file
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program pouet
end

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plugins/OVB_effective_Hamiltonian/NEEDED_CHILDREN_MODULES Normal file
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Dressed_Ref_Hamiltonian OVB

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plugins/OVB_effective_Hamiltonian/OVB_effective_H.irp.f Normal file
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BEGIN_PROVIDER [double precision, H_OVB_dressing, (min_number_ionic:max_number_ionic, min_number_ionic:max_number_ionic, n_states)]
BEGIN_DOC
! Hamiltonian matrix expressed in the basis of all the
END_DOC
implicit none
integer :: i,j,istate,k,l
double precision :: accu,hij
do i = min_number_ionic,max_number_ionic
do j = min_number_ionic,max_number_ionic
accu = 0.d0
do istate = 1, N_states
do k = 1, ionic_index(i,0)
do l = 1, ionic_index(j,0)
hij = dressing_ref_hamiltonian(ionic_index(i,k),ionic_index(j,l),istate)
! accu += psi_ref_coef(ionic_index(i,k),istate) * normalization_factor_ionic(i,istate) * &
! psi_ref_coef(ionic_index(j,l),istate) * normalization_factor_ionic(j,istate) * hij
accu += psi_ref_coef_dressed(ionic_index(i,k),istate) * normalization_factor_ionic_dressed(i,istate) * &
psi_ref_coef_dressed(ionic_index(j,l),istate) * normalization_factor_ionic_dressed(j,istate) * hij
enddo
enddo
H_OVB_dressing(i,j,istate) = accu
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, H_OVB_total_dressed, (min_number_ionic:max_number_ionic, min_number_ionic:max_number_ionic, n_states)]
BEGIN_DOC
! Hamiltonian matrix expressed in the basis of all the
END_DOC
implicit none
integer :: i,j,istate
double precision :: accu,hij
do i = min_number_ionic,max_number_ionic
do j = min_number_ionic,max_number_ionic
do istate = 1, N_states
H_OVB_total_dressed(i,j,istate) = H_OVB_dressing(i,j,istate) + H_OVB_naked(i,j,istate)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, normalization_factor_ionic_dressed, (min_number_ionic:max_number_ionic, N_states) ]
implicit none
integer :: i,j,istate,k
double precision :: accu
do j = min_number_ionic, max_number_ionic
do istate = 1, N_states
accu = 0.d0
do k = 1, ionic_index(j,0)
accu += psi_ref_coef_dressed(ionic_index(j,k),istate) **2
enddo
normalization_factor_ionic_dressed(j,istate) = 1.d0/dsqrt(accu)
enddo
enddo
END_PROVIDER

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plugins/OVB_effective_Hamiltonian/README.rst Normal file
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=========================
OVB_effective_Hamiltonian
=========================
Dressing of the OVB matrix by use of the Dressed_Ref_Hamiltonian dressing
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.

101
plugins/OVB_effective_Hamiltonian/print_OVB_effective_H_diagonalized.irp.f Normal file
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program print
read_wf = .True.
touch read_wf
call provide_all_stuffs
end
subroutine provide_all_stuffs
implicit none
provide ref_hamiltonian_matrix dressing_ref_hamiltonian
integer :: i,j,istate
double precision, allocatable :: psi_restart_ref_normalized(:),psi_ref_zeroth_order(:),psi_ref_dressed(:)
double precision, allocatable :: eigvalues(:),eigvectors(:,:)
double precision, allocatable :: H_naked(:,:)
double precision, allocatable :: H_dressed(:,:)
double precision, allocatable :: H_print(:,:)
double precision :: accu_norm
allocate (H_dressed(max_number_ionic+1,max_number_ionic+1))
allocate (H_print(min_number_ionic:max_number_ionic,min_number_ionic:max_number_ionic))
allocate (H_naked(max_number_ionic+1,max_number_ionic+1))
allocate (psi_restart_ref_normalized(min_number_ionic:max_number_ionic))
allocate (psi_ref_zeroth_order(min_number_ionic:max_number_ionic))
print*,'# nuclear_repulsion = ',nuclear_repulsion
allocate (psi_ref_dressed(min_number_ionic:max_number_ionic))
allocate (eigvalues(max_number_ionic+1))
allocate (eigvectors(max_number_ionic+1,max_number_ionic+1))
do istate= 1, N_states
print*,'ISTATE = ',istate
do i = min_number_ionic,max_number_ionic
do j = min_number_ionic,max_number_ionic
H_print(i,j) = H_OVB_naked(j,i,istate)
enddo
enddo
do i = min_number_ionic,max_number_ionic
H_print(i,i) -= H_OVB_naked(min_number_ionic,min_number_ionic,istate)
enddo
print*,'Ref Hamiltonian matrix emelent = ',H_OVB_naked(min_number_ionic,min_number_ionic,istate)
print*,'-------------------'
print*,'-------------------'
print*,'CAS MATRIX '
print*,''
do i = min_number_ionic,max_number_ionic
write(*,'(I4,X,10(F8.5 ,4X))')i, H_print(i,:)
enddo
print*,'CAS MATRIX DRESSING'
print*,''
do i = min_number_ionic,max_number_ionic
write(*,'(I4,X,10(F8.5 ,4X))')i, H_OVB_dressing(i,:,istate)
enddo
print*,''
print*,'-------------------'
print*,'-------------------'
print*,'CAS MATRIX DRESSED '
print*,''
do i = min_number_ionic,max_number_ionic
do j = min_number_ionic,max_number_ionic
H_print(i,j) = H_OVB_total_dressed(j,i,istate)
enddo
enddo
do i = min_number_ionic,max_number_ionic
H_print(i,i) -= H_OVB_total_dressed(min_number_ionic,min_number_ionic,istate)
enddo
do i = min_number_ionic,max_number_ionic
write(*,'(I4,X,10(F8.5 ,4X))')i, H_print(i,:)
enddo
print*,''
do i = min_number_ionic,max_number_ionic
do j = min_number_ionic,max_number_ionic
H_dressed(j+1,i+1) = H_OVB_total_dressed(i,j,istate)
H_naked(j+1,i+1) = H_OVB_naked(i,j,istate)
enddo
enddo
call lapack_diagd(eigvalues,eigvectors,H_naked,max_number_ionic+1,max_number_ionic+1)
print*,'E+PT2 = ',eigvalues(istate) + nuclear_repulsion
do i = min_number_ionic,max_number_ionic
psi_ref_zeroth_order(i) = eigvectors(i+1,istate)
enddo
call lapack_diagd(eigvalues,eigvectors,H_dressed,max_number_ionic+1,max_number_ionic+1)
do i = min_number_ionic,max_number_ionic
psi_ref_dressed(i) = eigvectors(i+1,istate)
enddo
print*,'E+PT2 = ',eigvalues(istate) + nuclear_repulsion
do i = min_number_ionic,max_number_ionic
write(*,'(10(F10.7 ,4X))') psi_ref_dressed(i)/psi_ref_dressed(min_number_ionic) ,psi_ref_zeroth_order(i)/psi_ref_zeroth_order(min_number_ionic)
enddo
enddo
deallocate (H_dressed)
deallocate (H_naked)
deallocate (psi_restart_ref_normalized)
deallocate (psi_ref_zeroth_order)
deallocate (psi_ref_dressed)
deallocate (eigvalues)
deallocate (eigvectors)
end

90
plugins/OVB_effective_Hamiltonian/save_wf_only_ionic_and_1p_amplitudes.irp.f Normal file
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program save_wf
implicit none
read_wf = .True.
touch read_wf
call routine
end
subroutine routine
implicit none
use bitmasks
integer :: i,j,k,l
integer(bit_kind), allocatable :: psi_save_final(:,:,:)
double precision, allocatable :: psi_coef_save_final(:,:)
integer :: index_ref_determinants_save(psi_det_size)
integer :: n_det_ref_determinants_save
integer :: index_non_ref_determinants_save(psi_det_size)
integer :: n_det_non_ref_determinants_save
integer :: n_det_save_final
integer :: number_of_particles
n_det_ref_determinants_save = 0
integer :: ionic_level
ionic_level = 1
do i = 1, ionic_index(ionic_level,0) ! number of determinants in the ref wf that are neutrals
n_det_ref_determinants_save +=1
index_ref_determinants_save(n_det_ref_determinants_save) = ionic_index(ionic_level,i)
enddo
! save all the 1p determinants in order to have the single excitations
! on the top of the neutral structures
n_det_non_ref_determinants_save = 0
do i = 1, N_det_non_ref
if(number_of_particles(psi_non_ref(1,1,i))==1)then
n_det_non_ref_determinants_save +=1
index_non_ref_determinants_save(n_det_non_ref_determinants_save) = i
endif
enddo
print*,'n_det_ref_determinants_save = ',n_det_ref_determinants_save
print*,'n_det_non_ref_determinants_save = ',n_det_non_ref_determinants_save
n_det_save_final = n_det_ref_determinants_save + n_det_non_ref_determinants_save
allocate (psi_save_final(N_int,2,n_det_save_final))
allocate (psi_coef_save_final(n_det_save_final,1))
integer :: n_det_tmp
n_det_tmp = 0
do i = 1, n_det_ref_determinants_save ! set the CAS determinants to psi_save_final
n_det_tmp +=1
do j = 1, N_int
psi_save_final(j,1,n_det_tmp) = psi_ref(j,1,index_ref_determinants_save(i))
psi_save_final(j,2,n_det_tmp) = psi_ref(j,2,index_ref_determinants_save(i))
enddo
psi_coef_save_final(n_det_tmp,1) = psi_ref_coef(index_ref_determinants_save(i),1)
enddo
pause
do i = 1, n_det_non_ref_determinants_save ! set the non ref determinants to psi_save_final
n_det_tmp +=1
do j = 1, N_int
psi_save_final(j,1,n_det_tmp) = psi_non_ref(j,1,index_non_ref_determinants_save(i))
psi_save_final(j,2,n_det_tmp) = psi_non_ref(j,2,index_non_ref_determinants_save(i))
enddo
accu = 0.d0
double precision :: t_ik,hij
do j = 1, n_det_ref_determinants_save
call i_H_j(psi_non_ref(1,1,index_non_ref_determinants_save(i)),psi_ref(1,1,index_ref_determinants_save(j)),N_int,hij)
t_ik = hij * lambda_mrcc(1,index_non_ref_determinants_save(i))
accu += psi_ref_coef(index_ref_determinants_save(j),1) * t_ik
enddo
psi_coef_save_final(n_det_tmp,1) = accu
enddo
double precision :: accu
accu = 0.d0
do i = 1, n_det_save_final
accu += psi_coef_save_final(i,1) * psi_coef_save_final(i,1)
enddo
accu = 1.d0/dsqrt(accu)
do i = 1, n_det_save_final
psi_coef_save_final(i,1) = accu * psi_coef_save_final(i,1)
enddo
do i = 1, n_det_save_final
print*,''
print*,'Det'
call debug_det(psi_save_final(1,1,i),N_int)
print*,'coef = ',psi_coef_save_final(i,1)
enddo
call save_wavefunction_general(n_det_save_final,1,psi_save_final,n_det_save_final,psi_coef_save_final)
deallocate (psi_save_final)
deallocate (psi_coef_save_final)
end

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plugins/OVB_effective_Hamiltonian/save_wf_only_neutral_and_1p_amplitudes.irp.f Normal file
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program save_wf
implicit none
read_wf = .True.
touch read_wf
call routine
end
subroutine routine
implicit none
use bitmasks
integer :: i,j,k,l
integer(bit_kind), allocatable :: psi_save_final(:,:,:)
double precision, allocatable :: psi_coef_save_final(:,:)
integer :: index_ref_determinants_save(psi_det_size)
integer :: n_det_ref_determinants_save
integer :: index_non_ref_determinants_save(psi_det_size)
integer :: n_det_non_ref_determinants_save
integer :: n_det_save_final
integer :: number_of_particles
n_det_ref_determinants_save = 0
do i = 1, ionic_index(0,0) ! number of determinants in the ref wf that are neutrals
n_det_ref_determinants_save +=1
index_ref_determinants_save(n_det_ref_determinants_save) = ionic_index(0,i)
enddo
! save all the 1p determinants in order to have the single excitations
! on the top of the neutral structures
n_det_non_ref_determinants_save = 0
do i = 1, N_det_non_ref
if(number_of_particles(psi_non_ref(1,1,i))==1)then
n_det_non_ref_determinants_save +=1
index_non_ref_determinants_save(n_det_non_ref_determinants_save) = i
endif
enddo
print*,'n_det_ref_determinants_save = ',n_det_ref_determinants_save
print*,'n_det_non_ref_determinants_save = ',n_det_non_ref_determinants_save
n_det_save_final = n_det_ref_determinants_save + n_det_non_ref_determinants_save
allocate (psi_save_final(N_int,2,n_det_save_final))
allocate (psi_coef_save_final(n_det_save_final,1))
integer :: n_det_tmp
n_det_tmp = 0
do i = 1, n_det_ref_determinants_save ! set the CAS determinants to psi_save_final
n_det_tmp +=1
do j = 1, N_int
psi_save_final(j,1,n_det_tmp) = psi_ref(j,1,index_ref_determinants_save(i))
psi_save_final(j,2,n_det_tmp) = psi_ref(j,2,index_ref_determinants_save(i))
enddo
psi_coef_save_final(n_det_tmp,1) = psi_ref_coef(index_ref_determinants_save(i),1)
enddo
pause
do i = 1, n_det_non_ref_determinants_save ! set the non ref determinants to psi_save_final
n_det_tmp +=1
do j = 1, N_int
psi_save_final(j,1,n_det_tmp) = psi_non_ref(j,1,index_non_ref_determinants_save(i))
psi_save_final(j,2,n_det_tmp) = psi_non_ref(j,2,index_non_ref_determinants_save(i))
enddo
accu = 0.d0
double precision :: t_ik,hij
do j = 1, n_det_ref_determinants_save
call i_H_j(psi_non_ref(1,1,index_non_ref_determinants_save(i)),psi_ref(1,1,index_ref_determinants_save(j)),N_int,hij)
t_ik = hij * lambda_mrcc(1,index_non_ref_determinants_save(i))
accu += psi_ref_coef(index_ref_determinants_save(j),1) * t_ik
enddo
psi_coef_save_final(n_det_tmp,1) = accu
enddo
double precision :: accu
accu = 0.d0
do i = 1, n_det_save_final
accu += psi_coef_save_final(i,1) * psi_coef_save_final(i,1)
enddo
accu = 1.d0/dsqrt(accu)
do i = 1, n_det_save_final
psi_coef_save_final(i,1) = accu * psi_coef_save_final(i,1)
enddo
do i = 1, n_det_save_final
print*,''
print*,'Det'
call debug_det(psi_save_final(1,1,i),N_int)
print*,'coef = ',psi_coef_save_final(i,1)
enddo
call save_wavefunction_general(n_det_save_final,1,psi_save_final,n_det_save_final,psi_coef_save_final)
deallocate (psi_save_final)
deallocate (psi_coef_save_final)
end