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quantum_package/plugins/MRPT_Utils/fock_like_operators.irp.f

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Formally finished to code the MRPT_Utils
2016-08-24 16:43:01 +02:00
BEGIN_PROVIDER [double precision, fock_core_inactive, (mo_tot_num)]
BEGIN_DOC
! inactive part of the fock operator with contributions only from the inactive
END_DOC
implicit none
integer :: i,j
double precision :: accu
integer :: j_inact_core_orb,i_inact_core_orb
do i = 1, n_core_inact_orb
accu = 0.d0
i_inact_core_orb = list_core_inact(i)
do j = 1, n_core_inact_orb
j_inact_core_orb = list_core_inact(j)
accu += 2.d0 * mo_bielec_integral_jj(i_inact_core_orb,j_inact_core_orb) &
- mo_bielec_integral_jj_exchange(i_inact_core_orb,j_inact_core_orb)
enddo
fock_core_inactive(i_inact_core_orb) = accu + mo_mono_elec_integral(i_inact_core_orb,i_inact_core_orb)
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, fock_virt_from_core_inact, (mo_tot_num)]
BEGIN_DOC
! fock operator for the virtuals that comes from the doubly occupied orbitals
END_DOC
implicit none
integer :: i,j
double precision :: accu
integer :: j_inact_core_orb,i_virt_orb
do i = 1, n_virt_orb
accu = 0.d0
i_virt_orb = list_virt(i)
do j = 1, n_core_inact_orb
! do j = 1, elec_alpha_num
! j_inact_core_orb = j
j_inact_core_orb = list_core_inact(j)
accu += 2.d0 * mo_bielec_integral_jj(i_virt_orb,j_inact_core_orb) &
- mo_bielec_integral_jj_exchange(i_virt_orb,j_inact_core_orb)
enddo
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fock_virt_from_core_inact(i_virt_orb) = accu
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enddo
END_PROVIDER
mrpt new with multi state version
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BEGIN_PROVIDER [double precision, fock_core_inactive_from_act, (mo_tot_num,2,N_states)]
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BEGIN_DOC
! inactive part of the fock operator with contributions only from the active
END_DOC
implicit none
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integer :: i,j,k
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double precision :: accu_coulomb,accu_exchange(2)
double precision :: na,nb,ntot
double precision :: coulomb, exchange
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double precision :: get_mo_bielec_integral
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integer :: j_act_orb,k_act_orb,i_inact_core_orb
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integer :: i_state
do i_state = 1,N_states
do i = 1, n_core_inact_orb
accu_coulomb = 0.d0
accu_exchange = 0.d0
i_inact_core_orb = list_core_inact(i)
do j = 1, n_act_orb
j_act_orb = list_act(j)
na = one_body_dm_mo_alpha(j_act_orb,j_act_orb,i_state)
nb = one_body_dm_mo_beta(j_act_orb,j_act_orb,i_state)
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ntot = na + nb
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coulomb = mo_bielec_integral_jj(i_inact_core_orb,j_act_orb)
exchange = mo_bielec_integral_jj_exchange(i_inact_core_orb,j_act_orb)
accu_coulomb += ntot * coulomb
accu_exchange(1) += na * exchange
accu_exchange(2) += nb * exchange
do k = j+1, n_act_orb
k_act_orb = list_act(k)
na = one_body_dm_mo_alpha(j_act_orb,k_act_orb,i_state)
nb = one_body_dm_mo_beta(j_act_orb,k_act_orb,i_state)
ntot = na + nb
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coulomb = get_mo_bielec_integral(j_act_orb,i_inact_core_orb,k_act_orb,i_inact_core_orb,mo_integrals_map)
exchange = get_mo_bielec_integral(j_act_orb,k_act_orb,i_inact_core_orb,i_inact_core_orb,mo_integrals_map)
mrpt new with multi state version
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accu_coulomb += 2.d0 * ntot * coulomb
accu_exchange(1) += 2.d0 * na * exchange
accu_exchange(2) += 2.d0 * nb * exchange
enddo
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enddo
corrected bugs in fock for MRPT
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fock_core_inactive_from_act(i_inact_core_orb,1,i_state) = accu_coulomb - accu_exchange(1)
fock_core_inactive_from_act(i_inact_core_orb,2,i_state) = accu_coulomb - accu_exchange(2)
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enddo
enddo
END_PROVIDER
mrpt new with multi state version
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BEGIN_PROVIDER [double precision, fock_virt_from_act, (mo_tot_num,2,N_states)]
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BEGIN_DOC
! virtual part of the fock operator with contributions only from the active
END_DOC
implicit none
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integer :: i,j,k
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double precision :: accu_coulomb,accu_exchange(2)
double precision :: na,nb,ntot
double precision :: coulomb, exchange
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double precision :: get_mo_bielec_integral
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integer :: j_act_orb,i_virt_orb,k_act_orb
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integer :: i_state
! TODO : inverse loop of i_state
do i_state = 1, N_states
do i = 1, n_virt_orb
accu_coulomb = 0.d0
accu_exchange = 0.d0
i_virt_orb = list_virt(i)
do j = 1, n_act_orb
j_act_orb = list_act(j)
na = one_body_dm_mo_alpha(j_act_orb,j_act_orb,i_state)
nb = one_body_dm_mo_beta(j_act_orb,j_act_orb,i_state)
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ntot = na + nb
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coulomb = mo_bielec_integral_jj(i_virt_orb,j_act_orb)
exchange = mo_bielec_integral_jj_exchange(i_virt_orb,j_act_orb)
accu_coulomb += ntot * coulomb
accu_exchange(1) += na * exchange
accu_exchange(2) += nb * exchange
do k = j+1, n_act_orb
k_act_orb = list_act(k)
na = one_body_dm_mo_alpha(j_act_orb,k_act_orb,i_state)
nb = one_body_dm_mo_beta(j_act_orb,k_act_orb,i_state)
ntot = na + nb
conflicts minimized for merge
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coulomb = get_mo_bielec_integral(j_act_orb,i_virt_orb,k_act_orb,i_virt_orb,mo_integrals_map)
exchange = get_mo_bielec_integral(j_act_orb,k_act_orb,i_virt_orb,i_virt_orb,mo_integrals_map)
mrpt new with multi state version
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accu_coulomb += 2.d0 * ntot * coulomb
accu_exchange(1) += 2.d0 * na * exchange
accu_exchange(2) += 2.d0 * nb * exchange
enddo
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enddo
corrected bugs in fock for MRPT
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fock_virt_from_act(i_virt_orb,1,i_state) = accu_coulomb - accu_exchange(1)
fock_virt_from_act(i_virt_orb,2,i_state) = accu_coulomb - accu_exchange(2)
Formally finished to code the MRPT_Utils
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enddo
enddo
END_PROVIDER
mrpt new with multi state version
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BEGIN_PROVIDER [double precision, fock_core_inactive_total, (mo_tot_num,2,N_states)]
&BEGIN_PROVIDER [double precision, fock_core_inactive_total_spin_trace, (mo_tot_num,N_states)]
Formally finished to code the MRPT_Utils
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BEGIN_DOC
! inactive part of the fock operator
END_DOC
implicit none
integer :: i
integer :: i_inact_core_orb
mrpt new with multi state version
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integer :: i_state
do i_state = 1, N_states
do i = 1, n_core_inact_orb
i_inact_core_orb = list_core_inact(i)
fock_core_inactive_total(i_inact_core_orb,1,i_state) = fock_core_inactive(i_inact_core_orb) + fock_core_inactive_from_act(i_inact_core_orb,1,i_state)
fock_core_inactive_total(i_inact_core_orb,2,i_state) = fock_core_inactive(i_inact_core_orb) + fock_core_inactive_from_act(i_inact_core_orb,2,i_state)
fock_core_inactive_total_spin_trace(i_inact_core_orb,i_state) = 0.5d0 * (fock_core_inactive_total(i_inact_core_orb,1,i_state) + fock_core_inactive_total(i_inact_core_orb,2,i_state))
enddo
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enddo
END_PROVIDER
mrpt new with multi state version
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BEGIN_PROVIDER [double precision, fock_virt_total, (mo_tot_num,2,N_states)]
&BEGIN_PROVIDER [double precision, fock_virt_total_spin_trace, (mo_tot_num,N_states)]
Formally finished to code the MRPT_Utils
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BEGIN_DOC
! inactive part of the fock operator
END_DOC
implicit none
integer :: i
integer :: i_virt_orb
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integer :: i_state
do i_state = 1, N_states
do i = 1, n_virt_orb
i_virt_orb= list_virt(i)
fock_virt_total(i_virt_orb,1,i_state) = fock_virt_from_core_inact(i_virt_orb) + fock_virt_from_act(i_virt_orb,1,i_state)+ mo_mono_elec_integral(i_virt_orb,i_virt_orb)
fock_virt_total(i_virt_orb,2,i_state) = fock_virt_from_core_inact(i_virt_orb) + fock_virt_from_act(i_virt_orb,2,i_state)+ mo_mono_elec_integral(i_virt_orb,i_virt_orb)
fock_virt_total_spin_trace(i_virt_orb,i_state) = 0.5d0 * ( fock_virt_total(i_virt_orb,1,i_state) + fock_virt_total(i_virt_orb,2,i_state) )
enddo
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enddo
END_PROVIDER
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BEGIN_PROVIDER [double precision, fock_operator_active_from_core_inact, (mo_tot_num,mo_tot_num)]
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BEGIN_DOC
! active part of the fock operator with contributions only from the inactive
END_DOC
implicit none
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integer :: i,j,k,k_inact_core_orb
integer :: iorb,jorb
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double precision :: accu
double precision :: get_mo_bielec_integral,coulomb, exchange
PROVIDE mo_bielec_integrals_in_map
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fock_operator_active_from_core_inact = 0.d0
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do i = 1, n_act_orb
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iorb = list_act(i)
Formally finished to code the MRPT_Utils
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do j = 1, n_act_orb
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jorb = list_act(j)
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accu = 0.d0
do k = 1, n_core_inact_orb
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k_inact_core_orb = list_core_inact(k)
coulomb = get_mo_bielec_integral(k_inact_core_orb,iorb,k_inact_core_orb,jorb,mo_integrals_map)
exchange = get_mo_bielec_integral(k_inact_core_orb,jorb,iorb,k_inact_core_orb,mo_integrals_map)
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
accu += 2.d0 * coulomb - exchange
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enddo
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fock_operator_active_from_core_inact(iorb,jorb) = accu
Formally finished to code the MRPT_Utils
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enddo
enddo
END_PROVIDER
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