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
100 lines
2.8 KiB
Fortran
100 lines
2.8 KiB
Fortran
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use bitmasks
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BEGIN_PROVIDER [ integer, N_det_generators_restart ]
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implicit none
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BEGIN_DOC
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! Read the wave function
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END_DOC
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integer :: i
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integer, save :: ifirst = 0
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double precision :: norm
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print*, ' Providing N_det_generators_restart'
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if(ifirst == 0)then
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call ezfio_get_determinants_n_det(N_det_generators_restart)
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ifirst = 1
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else
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print*,'PB in generators_restart restart !!!'
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endif
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call write_int(output_determinants,N_det_generators_restart,'Number of generators_restart')
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators_restart, (N_int,2,N_det_generators_restart) ]
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&BEGIN_PROVIDER [ integer(bit_kind), ref_generators_restart, (N_int,2,N_states) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_generators_restart, (N_det_generators_restart,N_states) ]
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implicit none
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BEGIN_DOC
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! read wf
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!
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END_DOC
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integer :: i, k,j
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integer, save :: ifirst = 0
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double precision, allocatable :: psi_coef_read(:,:)
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print*, ' Providing psi_det_generators_restart'
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if(ifirst == 0)then
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call read_dets(psi_det_generators_restart,N_int,N_det_generators_restart)
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allocate (psi_coef_read(N_det_generators_restart,N_states))
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call ezfio_get_determinants_psi_coef(psi_coef_read)
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do k = 1, N_states
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do i = 1, N_det_generators_restart
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psi_coef_generators_restart(i,k) = psi_coef_read(i,k)
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enddo
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enddo
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do k = 1, N_states
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do i = 1, N_det_generators_restart
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if(dabs(psi_coef_generators_restart(i,k)).gt.0.5d0)then
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do j = 1, N_int
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ref_generators_restart(j,1,k) = psi_det_generators_restart(j,1,i)
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ref_generators_restart(j,2,k) = psi_det_generators_restart(j,2,i)
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enddo
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exit
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endif
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enddo
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call debug_det(ref_generators_restart(1,1,k),N_int)
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enddo
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ifirst = 1
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deallocate(psi_coef_read)
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else
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print*,'PB in generators_restart restart !!!'
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer, size_select_max]
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implicit none
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BEGIN_DOC
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! Size of the select_max array
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END_DOC
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size_select_max = 10000
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, select_max, (size_select_max) ]
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implicit none
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BEGIN_DOC
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! Memo to skip useless selectors
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END_DOC
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select_max = huge(1.d0)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, N_det_generators ]
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&BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,10000) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_generators, (10000,N_states) ]
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END_PROVIDER
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subroutine update_generators_restart_coef
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implicit none
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call set_generators_to_generators_restart
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call set_psi_det_to_generators
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call diagonalize_CI
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integer :: i,j,k,l
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do i = 1, N_det_generators_restart
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do j = 1, N_states
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psi_coef_generators_restart(i,j) = psi_coef(i,j)
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enddo
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enddo
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soft_touch psi_coef_generators_restart
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provide one_body_dm_mo_alpha_generators_restart
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end
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