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https://github.com/LCPQ/quantum_package
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FCIdump module updated from @eginer
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@ -1 +1 @@
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Determinants Davidson
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Determinants DavidsonUndressed core_integrals
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@ -1,21 +1,25 @@
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program fcidump
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implicit none
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character*(128) :: output
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integer :: i_unit_output,getUnitAndOpen
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output=trim(ezfio_filename)//'.FCIDUMP'
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i_unit_output = getUnitAndOpen(output,'w')
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integer :: i,j,k,l
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integer :: ii(8), jj(8), kk(8),ll(8)
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integer :: i1,j1,k1,l1
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integer :: i2,j2,k2,l2
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integer*8 :: m
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character*(2), allocatable :: A(:)
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print *, '&FCI NORB=', mo_tot_num, ', NELEC=', elec_num, &
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write(i_unit_output,*) '&FCI NORB=', n_act_orb, ', NELEC=', elec_num-n_core_orb*2, &
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', MS2=', (elec_alpha_num-elec_beta_num), ','
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allocate (A(mo_tot_num))
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allocate (A(n_act_orb))
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A = '1,'
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print *, 'ORBSYM=', (A(i), i=1,mo_tot_num)
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print *,'ISYM=0,'
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print *,'/'
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write(i_unit_output,*) 'ORBSYM=', (A(i), i=1,n_act_orb)
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write(i_unit_output,*) 'ISYM=0,'
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write(i_unit_output,*) '/'
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deallocate(A)
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integer*8 :: i8, k1
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integer(key_kind), allocatable :: keys(:)
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double precision, allocatable :: values(:)
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integer(cache_map_size_kind) :: n_elements, n_elements_max
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@ -23,14 +27,18 @@ program fcidump
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double precision :: get_mo_bielec_integral, integral
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do l=1,mo_tot_num
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do k=1,mo_tot_num
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do j=l,mo_tot_num
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do i=k,mo_tot_num
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if (i>=j) then
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integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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do l=1,n_act_orb
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l1 = list_act(l)
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do k=1,n_act_orb
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k1 = list_act(k)
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do j=l,n_act_orb
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j1 = list_act(j)
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do i=k,n_act_orb
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i1 = list_act(i)
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if (i1>=j1) then
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integral = get_mo_bielec_integral(i1,j1,k1,l1,mo_integrals_map)
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if (dabs(integral) > mo_integrals_threshold) then
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print *, integral, i,k,j,l
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write(i_unit_output,*) integral, i,k,j,l
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endif
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end if
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enddo
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@ -38,13 +46,15 @@ program fcidump
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enddo
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enddo
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do j=1,mo_tot_num
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do i=j,mo_tot_num
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integral = mo_mono_elec_integral(i,j)
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do j=1,n_act_orb
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j1 = list_act(j)
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do i=j,n_act_orb
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i1 = list_act(i)
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integral = mo_mono_elec_integral(i1,j1) + core_fock_operator(i1,j1)
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if (dabs(integral) > mo_integrals_threshold) then
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print *, integral, i,j,0,0
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write(i_unit_output,*) integral, i,j,0,0
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endif
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enddo
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enddo
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print *, 0.d0, 0, 0, 0, 0
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write(i_unit_output,*) core_energy, 0, 0, 0, 0
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end
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@ -35,7 +35,18 @@ fi
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# Build all sources
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for dir in ${QP_ROOT}/{src,ocaml}
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for dir in ${QP_ROOT}/{src}
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do
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pushd $dir
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ninja
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if [[ $? -ne 0 ]]
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then
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echo "Error building ${dir}"
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fi
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popd
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done
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for dir in ${QP_ROOT}/{ocaml}
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do
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make -C ${dir}
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if [[ $? -ne 0 ]]
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1
src/core_integrals/NEEDED_CHILDREN_MODULES
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1
src/core_integrals/NEEDED_CHILDREN_MODULES
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@ -0,0 +1 @@
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Integrals_Monoelec Integrals_Bielec Bitmask
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7
src/core_integrals/core_integrals.main.irp.f
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7
src/core_integrals/core_integrals.main.irp.f
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@ -0,0 +1,7 @@
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program core_integrals
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implicit none
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BEGIN_DOC
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! TODO
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END_DOC
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print*,'core energy = ',core_energy
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end
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35
src/core_integrals/core_quantities.irp.f
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35
src/core_integrals/core_quantities.irp.f
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@ -0,0 +1,35 @@
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BEGIN_PROVIDER [double precision, core_energy]
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implicit none
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integer :: i,j,k,l
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core_energy = 0.d0
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do i = 1, n_core_orb
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j = list_core(i)
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core_energy += 2.d0 * mo_mono_elec_integral(j,j) + mo_bielec_integral_jj(j,j)
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do k = i+1, n_core_orb
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l = list_core(k)
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core_energy += 2.d0 * (2.d0 * mo_bielec_integral_jj(j,l) - mo_bielec_integral_jj_exchange(j,l))
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enddo
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enddo
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core_energy += nuclear_repulsion
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END_PROVIDER
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BEGIN_PROVIDER [double precision, core_fock_operator, (mo_tot_num,mo_tot_num)]
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implicit none
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integer :: i,j,k,l,m,n
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double precision :: get_mo_bielec_integral
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BEGIN_DOC
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! this is the contribution to the Fock operator from the core electrons
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END_DOC
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core_fock_operator = 0.d0
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do i = 1, n_act_orb
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j = list_act(i)
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do k = 1, n_act_orb
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l = list_act(k)
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do m = 1, n_core_orb
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n = list_core(m)
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core_fock_operator(j,l) += 2.d0 * get_mo_bielec_integral(j,n,l,n,mo_integrals_map) - get_mo_bielec_integral(j,n,n,l,mo_integrals_map)
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enddo
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enddo
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enddo
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END_PROVIDER
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