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quantum_package/plugins/FOBOCI/generators_restart_save.irp.f

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Fortran
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Add the FOBOCI routines
2016-02-17 17:15:54 +01:00
FOBO-SCF executable works
2016-03-11 23:27:39 +01:00
use bitmasks
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BEGIN_PROVIDER [ integer, N_det_generators_restart ]
implicit none
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
forgotten files
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print*, ' Providing N_det_generators_restart'
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if(ifirst == 0)then
call ezfio_get_determinants_n_det(N_det_generators_restart)
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ifirst = 1
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else
print*,'PB in generators_restart restart !!!'
endif
call write_int(output_determinants,N_det_generators_restart,'Number of generators_restart')
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END_PROVIDER
FOBO-SCF executable works
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators_restart, (N_int,2,N_det_generators_restart) ]
Bugs to fix (#50) * 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
2017-04-20 08:36:11 +02:00
&BEGIN_PROVIDER [ integer(bit_kind), ref_generators_restart, (N_int,2,N_states) ]
FOBO-SCF executable works
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&BEGIN_PROVIDER [ double precision, psi_coef_generators_restart, (N_det_generators_restart,N_states) ]
Add the FOBOCI routines
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implicit none
BEGIN_DOC
FOBO-SCF executable works
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! read wf
!
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END_DOC
Bugs to fix (#50) * 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
2017-04-20 08:36:11 +02:00
integer :: i, k,j
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integer, save :: ifirst = 0
FOBO-SCF executable works
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double precision, allocatable :: psi_coef_read(:,:)
forgotten files
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print*, ' Providing psi_det_generators_restart'
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if(ifirst == 0)then
call read_dets(psi_det_generators_restart,N_int,N_det_generators_restart)
allocate (psi_coef_read(N_det_generators_restart,N_states))
call ezfio_get_determinants_psi_coef(psi_coef_read)
do k = 1, N_states
do i = 1, N_det_generators_restart
psi_coef_generators_restart(i,k) = psi_coef_read(i,k)
enddo
enddo
Bugs to fix (#50) * 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
2017-04-20 08:36:11 +02:00
do k = 1, N_states
do i = 1, N_det_generators_restart
if(dabs(psi_coef_generators_restart(i,k)).gt.0.5d0)then
do j = 1, N_int
ref_generators_restart(j,1,k) = psi_det_generators_restart(j,1,i)
ref_generators_restart(j,2,k) = psi_det_generators_restart(j,2,i)
enddo
exit
endif
enddo
call debug_det(ref_generators_restart(1,1,k),N_int)
enddo
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ifirst = 1
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deallocate(psi_coef_read)
else
print*,'PB in generators_restart restart !!!'
endif
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END_PROVIDER
FOBO-SCF executable works
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BEGIN_PROVIDER [ integer, size_select_max]
implicit none
BEGIN_DOC
! Size of the select_max array
END_DOC
size_select_max = 10000
END_PROVIDER
Add the FOBOCI routines
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FOBO-SCF executable works
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BEGIN_PROVIDER [ double precision, select_max, (size_select_max) ]
implicit none
BEGIN_DOC
! Memo to skip useless selectors
END_DOC
select_max = huge(1.d0)
END_PROVIDER
Add the FOBOCI routines
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FOBO-SCF executable works
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BEGIN_PROVIDER [ integer, N_det_generators ]
&BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,10000) ]
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (10000,N_states) ]
Add the FOBOCI routines
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END_PROVIDER
Bugs to fix (#50) * 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
2017-04-20 08:36:11 +02:00
subroutine update_generators_restart_coef
implicit none
call set_generators_to_generators_restart
call set_psi_det_to_generators
call diagonalize_CI
integer :: i,j,k,l
do i = 1, N_det_generators_restart
do j = 1, N_states
psi_coef_generators_restart(i,j) = psi_coef(i,j)
enddo
enddo
soft_touch psi_coef_generators_restart
provide one_body_dm_mo_alpha_generators_restart
end
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