mirror of
https://github.com/LCPQ/quantum_package
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94f01c0892
* Add config for knl * Add mising readme * Add .gitignore * Add pseudo to qp_convert * Working pseudo * Dressed matrix for pt2 works for one state * now eigenfunction of S^2 * minor modifs in printing * Fixed the perturbation with psi_ref instead of psi_det * Trying do really fo sin free multiple excitations * Beginning to merge MRCC and MRPT * final version of MRPT, at least I hope * Fix 404: Update Zlib Url. * Delete ifort_knl.cfg * Update module_handler.py * Update pot_ao_pseudo_ints.irp.f * Update map_module.f90 * Restaure map_module.f90 * Update configure * Update configure * Update sort.irp.f * Update sort.irp.f * Update selection.irp.f * Update selection.irp.f * Update dressing.irp.f * TApplencourt IRPF90 -> LCPQ * Remove `irpf90.make` in dependency * Update configure * Missing PROVIDE * Missing PROVIDE * Missing PROVIDE * Missing PROVIDE * Update configure * pouet * density based mrpt2 * debugging FOBOCI * Added SCF_density * New version of FOBOCI * added density.irp.f * minor changes in plugins/FOBOCI/SC2_1h1p.irp.f * added track_orb.irp.f * minor changes * minor modifs in FOBOCI * med * Minor changes * minor changes * strange things in MRPT * minor modifs mend * Fix #185 (Graphviz API / Python 2.6) * beginning to debug dft * fixed the factor 2 in lebedev * DFT integration works for non overlapping densities * DFT begins to work with lda * KS LDA is okay * added core integrals * mend * Beginning logn range integrals * Trying to handle two sets of integrals * beginning to clean erf integrals * Handling of two different mo and ao integrals map
61 lines
1.6 KiB
Fortran
61 lines
1.6 KiB
Fortran
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 :: 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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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(n_act_orb))
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A = '1,'
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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(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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PROVIDE mo_bielec_integrals_in_map
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double precision :: get_mo_bielec_integral, integral
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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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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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enddo
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enddo
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enddo
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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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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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write(i_unit_output,*) core_energy, 0, 0, 0, 0
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end
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