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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
125 lines
3.3 KiB
Fortran
125 lines
3.3 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_ref_coef, (psi_det_size,n_states) ]
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&BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ]
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&BEGIN_PROVIDER [ integer, N_det_ref ]
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implicit none
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BEGIN_DOC
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! CAS wave function, defined from the application of the CAS bitmask on the
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! determinants. idx_cas gives the indice of the CAS determinant in psi_det.
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END_DOC
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integer :: i,j,k
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N_det_ref = N_det_cas
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do i=1,N_det_ref
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do k=1,N_int
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psi_ref(k,1,i) = psi_cas(k,1,i)
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psi_ref(k,2,i) = psi_cas(k,2,i)
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enddo
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idx_ref(i) = idx_cas(i)
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enddo
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do k=1,N_states
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do i=1,N_det_ref
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psi_ref_coef(i,k) = psi_cas_coef(i,k)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psi_ref_coef_inv, (psi_det_size,n_states) ]
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implicit none
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BEGIN_DOC
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! 1/psi_ref_coef
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END_DOC
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integer :: i, i_state
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do i_state=1,N_states
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do i=1,N_det_ref
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psi_ref_coef_inv(i,i_state) = 1.d0/psi_ref_coef(i,i_state)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_ref_restart, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_ref_coef_restart, (psi_det_size,n_states) ]
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implicit none
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BEGIN_DOC
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! Projection of the CAS wave function on the restart wave function.
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END_DOC
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integer :: i,j,k
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integer, save :: ifirst
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if(ifirst == 0)then
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ifirst = 1
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do i=1,N_det_ref
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do k=1,N_int
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psi_ref_restart(k,1,i) = psi_cas(k,1,i)
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psi_ref_restart(k,2,i) = psi_cas(k,2,i)
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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_ref
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psi_ref_coef_restart(i,k) = psi_cas_coef(i,k)
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enddo
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enddo
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endif
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END_PROVIDER
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BEGIN_PROVIDER [double precision, electronic_psi_ref_average_value, (N_states)]
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&BEGIN_PROVIDER [double precision, psi_ref_average_value, (N_states)]
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implicit none
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integer :: i,j
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electronic_psi_ref_average_value = psi_energy
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do i = 1, N_states
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psi_ref_average_value(i) = psi_energy(i) + nuclear_repulsion
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enddo
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double precision :: accu,hij
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accu = 0.d0
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do i = 1, N_det_ref
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do j = 1, N_det_ref
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call i_H_j(psi_ref(1,1,i),psi_ref(1,1,j),N_int,hij)
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accu += psi_ref_coef(i,1) * psi_ref_coef(j,1) * hij
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enddo
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enddo
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electronic_psi_ref_average_value(1) = accu
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psi_ref_average_value(1) = electronic_psi_ref_average_value(1) + nuclear_repulsion
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END_PROVIDER
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BEGIN_PROVIDER [double precision, norm_psi_ref, (N_states)]
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&BEGIN_PROVIDER [double precision, inv_norm_psi_ref, (N_states)]
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implicit none
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integer :: i,j
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norm_psi_ref = 0.d0
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do j = 1, N_states
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do i = 1, N_det_ref
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norm_psi_ref(j) += psi_ref_coef(i,j) * psi_ref_coef(i,j)
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enddo
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inv_norm_psi_ref(j) = 1.d0/(dsqrt(norm_psi_Ref(j)))
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print *, inv_norm_psi_ref(j)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, psi_ref_coef_interm_norm, (N_det_ref,N_states)]
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implicit none
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integer :: i,j
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do j = 1, N_states
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do i = 1, N_det_ref
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psi_ref_coef_interm_norm(i,j) = inv_norm_psi_ref(j) * psi_ref_coef(i,j)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, psi_non_ref_coef_interm_norm, (N_det_non_ref,N_states)]
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implicit none
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integer :: i,j
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do j = 1, N_states
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do i = 1, N_det_non_ref
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psi_non_ref_coef_interm_norm(i,j) = psi_non_ref_coef(i,j) * inv_norm_psi_ref(j)
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enddo
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enddo
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END_PROVIDER
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