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Minor changes
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623d131438
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36
TODO.org
36
TODO.org
@ -1,36 +0,0 @@
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det : dans la fonction d'onde vec
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csf : dans la fonctions d'onde vec
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conf_det : Nconf x Ndet'(conf)
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conf_csf : Nconf x Ncsf'(conf)
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csf'(conf) : dans une conf (N_somo(conf) + N_domo(conf))
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det'(conf) : dans une conf (N_somo(conf) + N_domo(conf))
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det''(conf) : probleme modele avec N_somo(conf)
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csf''(conf) : probleme modele avec N_somo(conf)
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* [0/2]
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- [ ] Precalculer dans la base des configurations
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W_pq = \sum_{K} <Psi | E_pq | K>
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K> configuration \in SOMO-SOMO SOMO-DOMO DOMO-VMO SOMO-VMO
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W : matrice mono x mono
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- [ ] Fonction conf ->
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- [ ] Compute <i|H|j> in conf basis
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- [ ] Function hij_conf(i,j) -> matrix Ndet_ixM
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(1,Ndet) (Ndet,Ndet) (Ndet,1) -> E
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for i=1,Nconf
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for j=1,Nconf
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(i,Ndet') [(Ndet',Ndet'') (Ndet'',Ndet'') (Ndet'',Ndet')] (Ndet',j) -> E
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(i,Ncsf') (Ncsf',Ncsf'') [(Ncsf'',Ndet'') (Ndet'',Ndet'') (Ndet'',Ncsf'')] (Ncsf'',Ncsf') (Ncsf',j) -> E
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<psi | [\sum_K E_pq | K>< K | E_rs] | Psi>
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C.D^t
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K : toutes les mono
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<ij|kl> = \sum_m <ij|mj><ml|kl>
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@ -220,16 +220,16 @@ end = struct
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type t =
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| EN
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| HF
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| SOP
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| CFG
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[@@deriving sexp]
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let to_string = function
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| EN -> \"EN\"
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| HF -> \"HF\"
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| SOP -> \"SOP\"
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| CFG -> \"CFG\"
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let of_string s =
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match (String.lowercase_ascii s) with
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| \"sop\" -> SOP
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| \"cfg\" -> CFG
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| \"en\" -> EN
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| \"hf\" -> HF
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| _ -> raise (Invalid_argument (\"Wrong Perturbation type : \"^s))
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@ -698,81 +698,3 @@ subroutine insert_into_ao_integrals_map(n_integrals,buffer_i, buffer_values)
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end
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!subroutine dump_ao_integrals(filename)
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! use map_module
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! implicit none
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! BEGIN_DOC
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! ! Save to disk the |AO| integrals
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! END_DOC
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! character*(*), intent(in) :: filename
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! integer(cache_key_kind), pointer :: key(:)
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! real(integral_kind), pointer :: val(:)
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! integer*8 :: i,j, n
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! if (.not.mpi_master) then
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! return
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! endif
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! call ezfio_set_work_empty(.False.)
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! open(unit=66,file=filename,FORM='unformatted')
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! write(66) integral_kind, key_kind
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! write(66) ao_integrals_map%sorted, ao_integrals_map%map_size, &
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! ao_integrals_map%n_elements
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! do i=0_8,ao_integrals_map%map_size
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! write(66) ao_integrals_map%map(i)%sorted, ao_integrals_map%map(i)%map_size,&
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! ao_integrals_map%map(i)%n_elements
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! enddo
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! do i=0_8,ao_integrals_map%map_size
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! key => ao_integrals_map%map(i)%key
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! val => ao_integrals_map%map(i)%value
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! n = ao_integrals_map%map(i)%n_elements
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! write(66) (key(j), j=1,n), (val(j), j=1,n)
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! enddo
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! close(66)
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!
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!end
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!integer function load_ao_integrals(filename)
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! implicit none
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! BEGIN_DOC
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! ! Read from disk the |AO| integrals
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! END_DOC
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! character*(*), intent(in) :: filename
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! integer*8 :: i
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! integer(cache_key_kind), pointer :: key(:)
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! real(integral_kind), pointer :: val(:)
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! integer :: iknd, kknd
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! integer*8 :: n, j
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! load_ao_integrals = 1
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! open(unit=66,file=filename,FORM='unformatted',STATUS='UNKNOWN')
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! read(66,err=98,end=98) iknd, kknd
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! if (iknd /= integral_kind) then
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! print *, 'Wrong integrals kind in file :', iknd
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! stop 1
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! endif
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! if (kknd /= key_kind) then
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! print *, 'Wrong key kind in file :', kknd
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! stop 1
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! endif
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! read(66,err=98,end=98) ao_integrals_map%sorted, ao_integrals_map%map_size,&
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! ao_integrals_map%n_elements
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! do i=0_8, ao_integrals_map%map_size
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! read(66,err=99,end=99) ao_integrals_map%map(i)%sorted, &
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! ao_integrals_map%map(i)%map_size, ao_integrals_map%map(i)%n_elements
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! call cache_map_reallocate(ao_integrals_map%map(i),ao_integrals_map%map(i)%map_size)
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! enddo
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! do i=0_8, ao_integrals_map%map_size
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! key => ao_integrals_map%map(i)%key
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! val => ao_integrals_map%map(i)%value
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! n = ao_integrals_map%map(i)%n_elements
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! read(66,err=99,end=99) (key(j), j=1,n), (val(j), j=1,n)
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! enddo
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! call map_sort(ao_integrals_map)
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! load_ao_integrals = 0
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! return
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! 99 continue
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! call map_deinit(ao_integrals_map)
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! 98 continue
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! stop 'Problem reading ao_integrals_map file in work/'
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!
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!end
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!
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@ -1166,13 +1166,13 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
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integer,intent(out) :: n_integrals
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integer(key_kind),intent(out) :: buffer_i(ao_num*ao_num)
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real(integral_kind),intent(out) :: buffer_value(ao_num*ao_num)
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logical, external :: ao_two_e_integral_zero
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integer :: i,k
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double precision :: ao_two_e_integral,cpu_1,cpu_2, wall_1, wall_2
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double precision :: integral, wall_0
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double precision :: thr
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integer :: kk, m, j1, i1
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logical, external :: ao_two_e_integral_zero
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thr = ao_integrals_threshold
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@ -730,6 +730,12 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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if(bannedOrb(p2, s2)) cycle
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if(banned(p1,p2)) cycle
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if(pseudo_sym)then
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if(dabs(mat(1, p1, p2)).lt.thresh_sym)then
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w = 0.d0
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endif
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endif
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val = maxval(abs(mat(1:N_states, p1, p2)))
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if( val == 0d0) cycle
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call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
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@ -918,12 +924,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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end do
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if(pseudo_sym)then
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if(dabs(mat(1, p1, p2)).lt.thresh_sym)then
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w = 0.d0
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endif
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endif
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! w = dble(n) * w
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