mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-16 01:28:39 +02:00
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
196 lines
6.0 KiB
Fortran
196 lines
6.0 KiB
Fortran
use bitmasks
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BEGIN_SHELL [ /usr/bin/env python ]
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from generate_h_apply import *
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s = H_apply("mrpt")
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s.data["parameters"] = ", delta_ij_, Ndet"
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s.data["declarations"] += """
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integer, intent(in) :: Ndet
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double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
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"""
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s.data["keys_work"] = "call mrpt_dress(delta_ij_,Ndet,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
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s.data["params_post"] += ", delta_ij_, Ndet"
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s.data["params_main"] += "delta_ij_, Ndet"
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s.data["decls_main"] += """
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integer, intent(in) :: Ndet
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double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
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"""
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s.data["finalization"] = ""
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s.data["copy_buffer"] = ""
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s.data["generate_psi_guess"] = ""
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s.data["size_max"] = "3072"
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print s
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s = H_apply("mrpt_1h")
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s.filter_only_1h()
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s.unset_skip()
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s.data["parameters"] = ", delta_ij_, Ndet"
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s.data["declarations"] += """
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integer, intent(in) :: Ndet
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double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
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"""
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s.data["keys_work"] = "call mrpt_dress(delta_ij_,Ndet,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
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s.data["params_post"] += ", delta_ij_, Ndet"
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s.data["params_main"] += "delta_ij_, Ndet"
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s.data["decls_main"] += """
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integer, intent(in) :: Ndet
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double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
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"""
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s.data["finalization"] = ""
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s.data["copy_buffer"] = ""
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s.data["generate_psi_guess"] = ""
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s.data["size_max"] = "3072"
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print s
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s = H_apply("mrpt_1p")
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s.filter_only_1p()
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s.unset_skip()
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s.data["parameters"] = ", delta_ij_, Ndet"
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s.data["declarations"] += """
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integer, intent(in) :: Ndet
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double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
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"""
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s.data["keys_work"] = "call mrpt_dress(delta_ij_,Ndet,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
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s.data["params_post"] += ", delta_ij_, Ndet"
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s.data["params_main"] += "delta_ij_, Ndet"
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s.data["decls_main"] += """
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integer, intent(in) :: Ndet
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double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
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"""
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s.data["finalization"] = ""
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s.data["copy_buffer"] = ""
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s.data["generate_psi_guess"] = ""
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s.data["size_max"] = "3072"
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print s
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s = H_apply("mrpt_1h1p")
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s.filter_only_1h1p()
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s.unset_skip()
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s.data["parameters"] = ", delta_ij_, Ndet"
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s.data["declarations"] += """
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integer, intent(in) :: Ndet
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double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
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"""
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s.data["keys_work"] = "call mrpt_dress(delta_ij_,Ndet,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
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s.data["params_post"] += ", delta_ij_, Ndet"
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s.data["params_main"] += "delta_ij_, Ndet"
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s.data["decls_main"] += """
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integer, intent(in) :: Ndet
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double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
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"""
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s.data["finalization"] = ""
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s.data["copy_buffer"] = ""
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s.data["generate_psi_guess"] = ""
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s.data["size_max"] = "3072"
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print s
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s = H_apply("mrpt_2p")
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s.filter_only_2p()
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s.unset_skip()
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s.data["parameters"] = ", delta_ij_, Ndet"
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s.data["declarations"] += """
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integer, intent(in) :: Ndet
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double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
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"""
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s.data["keys_work"] = "call mrpt_dress(delta_ij_,Ndet,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
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s.data["params_post"] += ", delta_ij_, Ndet"
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s.data["params_main"] += "delta_ij_, Ndet"
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s.data["decls_main"] += """
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integer, intent(in) :: Ndet
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double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
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"""
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s.data["finalization"] = ""
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s.data["copy_buffer"] = ""
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s.data["generate_psi_guess"] = ""
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s.data["size_max"] = "3072"
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print s
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s = H_apply("mrpt_2h")
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s.filter_only_2h()
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s.unset_skip()
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s.data["parameters"] = ", delta_ij_, Ndet"
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s.data["declarations"] += """
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integer, intent(in) :: Ndet
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double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
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"""
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s.data["keys_work"] = "call mrpt_dress(delta_ij_,Ndet,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
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s.data["params_post"] += ", delta_ij_, Ndet"
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s.data["params_main"] += "delta_ij_, Ndet"
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s.data["decls_main"] += """
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integer, intent(in) :: Ndet
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double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
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"""
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s.data["finalization"] = ""
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s.data["copy_buffer"] = ""
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s.data["generate_psi_guess"] = ""
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s.data["size_max"] = "3072"
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print s
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s = H_apply("mrpt_1h2p")
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s.filter_only_1h2p()
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s.unset_skip()
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s.data["parameters"] = ", delta_ij_, Ndet"
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s.data["declarations"] += """
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integer, intent(in) :: Ndet
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double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
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"""
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s.data["keys_work"] = "call mrpt_dress(delta_ij_,Ndet,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
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s.data["params_post"] += ", delta_ij_, Ndet"
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s.data["params_main"] += "delta_ij_, Ndet"
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s.data["decls_main"] += """
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integer, intent(in) :: Ndet
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double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
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"""
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s.data["finalization"] = ""
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s.data["copy_buffer"] = ""
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s.data["generate_psi_guess"] = ""
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s.data["size_max"] = "3072"
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print s
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s = H_apply("mrpt_2h1p")
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s.filter_only_2h1p()
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s.unset_skip()
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s.data["parameters"] = ", delta_ij_, Ndet"
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s.data["declarations"] += """
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integer, intent(in) :: Ndet
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double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
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"""
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s.data["keys_work"] = "call mrpt_dress(delta_ij_,Ndet,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
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s.data["params_post"] += ", delta_ij_, Ndet"
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s.data["params_main"] += "delta_ij_, Ndet"
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s.data["decls_main"] += """
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integer, intent(in) :: Ndet
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double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
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"""
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s.data["finalization"] = ""
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s.data["copy_buffer"] = ""
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s.data["generate_psi_guess"] = ""
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s.data["size_max"] = "3072"
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print s
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s = H_apply("mrpt_2h2p")
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s.filter_only_2h2p()
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s.unset_skip()
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s.data["parameters"] = ", delta_ij_, Ndet"
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s.data["declarations"] += """
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integer, intent(in) :: Ndet
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double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
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"""
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s.data["keys_work"] = "call mrpt_dress(delta_ij_,Ndet,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
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s.data["params_post"] += ", delta_ij_, Ndet"
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s.data["params_main"] += "delta_ij_, Ndet"
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s.data["decls_main"] += """
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integer, intent(in) :: Ndet
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double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
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"""
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s.data["finalization"] = ""
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s.data["copy_buffer"] = ""
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s.data["generate_psi_guess"] = ""
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s.data["size_max"] = "3072"
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print s
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END_SHELL
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