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https://github.com/LCPQ/quantum_package
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New PT2 with dressed matrix is working on H2
This commit is contained in:
Emmanuel Giner
parent
3f11982d10
commit
8aebbd02cc
26
plugins/MRPT_Utils/H_apply.irp.f
Normal file
26
plugins/MRPT_Utils/H_apply.irp.f
Normal file
@ -0,0 +1,26 @@
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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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END_SHELL
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@ -11,8 +11,13 @@ end
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subroutine routine_3
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implicit none
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!provide fock_virt_total_spin_trace
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provide energy_cas_dyall
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print*, 'nuclear_reuplsion = ',nuclear_repulsion
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provide delta_ij
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', second_order_pt_new(1)
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print *, 'E = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+second_order_pt_new(1)
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end
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390
plugins/MRPT_Utils/excitations_cas.irp.f
Normal file
390
plugins/MRPT_Utils/excitations_cas.irp.f
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@ -0,0 +1,390 @@
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subroutine apply_exc_to_psi(orb,hole_particle,spin_exc, &
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norm_out,psi_in_out,psi_in_out_coef, ndet,dim_psi_in,dim_psi_coef,N_states_in)
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use bitmasks
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implicit none
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integer, intent(in) :: orb, hole_particle,spin_exc,N_states_in,ndet,dim_psi_in,dim_psi_coef
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double precision, intent(out) :: norm_out(N_states_in)
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integer(bit_kind), intent(inout) :: psi_in_out(N_int,2,dim_psi_in)
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double precision, intent(inout) :: psi_in_out_coef(dim_psi_coef,N_states_in)
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BEGIN_DOC
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! apply a contracted excitation to psi_in_out whose coefficients
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! are psi_in_out_coef
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! hole_particle = 1 ===> creation of an electron in psi_in_out
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! = -1 ===> annhilation of an electron in psi_in_out
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! orb ===> is the index of orbital where you want wether to create or
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! annhilate an electron
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! spin_exc ===> is the spin of the electron (1 == alpha) (2 == beta)
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! the wave function gets out normalized to unity
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!
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! norm_out is the sum of the squared of the coefficients
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! on which the excitation has been possible
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END_DOC
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integer :: elec_num_tab_local(2)
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elec_num_tab_local = 0
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do i = 1, ndet
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if( psi_in_out_coef (i,1) .ne. 0.d0)then
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do j = 1, N_int
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elec_num_tab_local(1) += popcnt(psi_in_out(j,1,i))
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elec_num_tab_local(2) += popcnt(psi_in_out(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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integer :: i,j,accu_elec
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if(hole_particle == 1)then
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do i = 1, ndet
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call set_bit_to_integer(orb,psi_in_out(1,spin_exc,i),N_int)
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accu_elec = 0
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do j = 1, N_int
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accu_elec += popcnt(psi_in_out(j,spin_exc,i))
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enddo
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if(accu_elec .ne. elec_num_tab_local(spin_exc)+1)then
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do j = 1, N_int
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psi_in_out(j,1,i) = 0_bit_kind
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psi_in_out(j,2,i) = 0_bit_kind
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enddo
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do j = 1, N_states_in
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psi_in_out_coef(i,j) = 0.d0
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enddo
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endif
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enddo
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else if (hole_particle == -1)then
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do i = 1, ndet
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call clear_bit_to_integer(orb,psi_in_out(1,spin_exc,i),N_int)
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accu_elec = 0
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do j = 1, N_int
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accu_elec += popcnt(psi_in_out(j,spin_exc,i))
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enddo
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if(accu_elec .ne. elec_num_tab_local(spin_exc)-1)then
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do j = 1, N_int
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psi_in_out(j,1,i) = 0_bit_kind
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psi_in_out(j,2,i) = 0_bit_kind
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enddo
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do j = 1, N_states_in
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psi_in_out_coef(i,j) = 0.d0
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enddo
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endif
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enddo
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endif
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norm_out = 0.d0
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double precision :: norm_factor
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do j = 1, N_states_in
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do i = 1, ndet
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norm_out(j) += psi_in_out_coef(i,j) * psi_in_out_coef(i,j)
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enddo
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if(norm_out(j).le.1.d-10)then
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norm_factor = 0.d0
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else
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norm_factor = 1.d0/(dsqrt(norm_out(j)))
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endif
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do i = 1, ndet
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psi_in_out_coef(i,j) = psi_in_out_coef(i,j) * norm_factor
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enddo
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enddo
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end
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double precision function diag_H_mat_elem_no_elec_check(det_in,Nint)
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implicit none
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BEGIN_DOC
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! Computes <i|H|i>
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END_DOC
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integer,intent(in) :: Nint
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integer(bit_kind),intent(in) :: det_in(Nint,2)
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integer :: i, j, iorb, jorb
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integer :: occ(Nint*bit_kind_size,2)
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integer :: elec_num_tab_local(2)
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diag_H_mat_elem_no_elec_check = 0.d0
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call bitstring_to_list(det_in(1,1), occ(1,1), elec_num_tab_local(1), N_int)
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call bitstring_to_list(det_in(1,2), occ(1,2), elec_num_tab_local(2), N_int)
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! alpha - alpha
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do i = 1, elec_num_tab_local(1)
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iorb = occ(i,1)
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diag_H_mat_elem_no_elec_check += mo_mono_elec_integral(iorb,iorb)
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do j = i+1, elec_num_tab_local(1)
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jorb = occ(j,1)
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diag_H_mat_elem_no_elec_check += mo_bielec_integral_jj_anti(jorb,iorb)
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enddo
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enddo
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! beta - beta
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do i = 1, elec_num_tab_local(2)
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iorb = occ(i,2)
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diag_H_mat_elem_no_elec_check += mo_mono_elec_integral(iorb,iorb)
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do j = i+1, elec_num_tab_local(2)
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jorb = occ(j,2)
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diag_H_mat_elem_no_elec_check += mo_bielec_integral_jj_anti(jorb,iorb)
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enddo
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enddo
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! alpha - beta
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do i = 1, elec_num_tab_local(2)
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iorb = occ(i,2)
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do j = 1, elec_num_tab_local(1)
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jorb = occ(j,1)
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diag_H_mat_elem_no_elec_check += mo_bielec_integral_jj(jorb,iorb)
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enddo
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enddo
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end
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subroutine a_operator_no_check(iorb,ispin,key,hjj,Nint,na,nb)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Needed for diag_H_mat_elem
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END_DOC
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integer, intent(in) :: iorb, ispin, Nint
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integer, intent(inout) :: na, nb
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integer(bit_kind), intent(inout) :: key(Nint,2)
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double precision, intent(inout) :: hjj
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integer :: occ(Nint*bit_kind_size,2)
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integer :: other_spin
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integer :: k,l,i
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integer :: tmp(2)
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ASSERT (iorb > 0)
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ASSERT (ispin > 0)
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ASSERT (ispin < 3)
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ASSERT (Nint > 0)
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k = ishft(iorb-1,-bit_kind_shift)+1
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ASSERT (k > 0)
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l = iorb - ishft(k-1,bit_kind_shift)-1
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key(k,ispin) = ibclr(key(k,ispin),l)
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other_spin = iand(ispin,1)+1
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!DIR$ FORCEINLINE
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call bitstring_to_list_ab(key, occ, tmp, Nint)
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na = na-1
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hjj = hjj - mo_mono_elec_integral(iorb,iorb)
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! Same spin
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do i=1,na
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hjj = hjj - mo_bielec_integral_jj_anti(occ(i,ispin),iorb)
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enddo
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! Opposite spin
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do i=1,nb
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hjj = hjj - mo_bielec_integral_jj(occ(i,other_spin),iorb)
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enddo
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end
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subroutine ac_operator_no_check(iorb,ispin,key,hjj,Nint,na,nb)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Needed for diag_H_mat_elem
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END_DOC
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integer, intent(in) :: iorb, ispin, Nint
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integer, intent(inout) :: na, nb
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integer(bit_kind), intent(inout) :: key(Nint,2)
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double precision, intent(inout) :: hjj
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integer :: occ(Nint*bit_kind_size,2)
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integer :: other_spin
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integer :: k,l,i
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ASSERT (iorb > 0)
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ASSERT (ispin > 0)
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ASSERT (ispin < 3)
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ASSERT (Nint > 0)
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integer :: tmp(2)
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!DIR$ FORCEINLINE
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call bitstring_to_list_ab(key, occ, tmp, Nint)
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k = ishft(iorb-1,-bit_kind_shift)+1
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ASSERT (k > 0)
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l = iorb - ishft(k-1,bit_kind_shift)-1
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key(k,ispin) = ibset(key(k,ispin),l)
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other_spin = iand(ispin,1)+1
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hjj = hjj + mo_mono_elec_integral(iorb,iorb)
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print*,'na.nb = ',na,nb
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! Same spin
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do i=1,na
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hjj = hjj + mo_bielec_integral_jj_anti(occ(i,ispin),iorb)
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enddo
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! Opposite spin
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do i=1,nb
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hjj = hjj + mo_bielec_integral_jj(occ(i,other_spin),iorb)
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enddo
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na = na+1
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end
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subroutine i_H_j_dyall(key_i,key_j,Nint,hij)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Returns <i|H|j> where i and j are determinants
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
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double precision, intent(out) :: hij
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integer :: exc(0:2,2,2)
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integer :: degree
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double precision :: get_mo_bielec_integral_schwartz
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integer :: m,n,p,q
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integer :: i,j,k
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integer :: occ(Nint*bit_kind_size,2)
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double precision :: diag_H_mat_elem_no_elec_check, phase,phase_2
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integer :: n_occ_ab(2)
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logical :: has_mipi(Nint*bit_kind_size)
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double precision :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size)
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PROVIDE mo_bielec_integrals_in_map mo_integrals_map
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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hij = 0.d0
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!DIR$ FORCEINLINE
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call get_excitation_degree(key_i,key_j,degree,Nint)
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select case (degree)
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case (2)
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call get_double_excitation(key_i,key_j,exc,phase,Nint)
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if (exc(0,1,1) == 1) then
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! Mono alpha, mono beta
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hij = phase*get_mo_bielec_integral_schwartz( &
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exc(1,1,1), &
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exc(1,1,2), &
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exc(1,2,1), &
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exc(1,2,2) ,mo_integrals_map)
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else if (exc(0,1,1) == 2) then
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! Double alpha
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hij = phase*(get_mo_bielec_integral_schwartz( &
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exc(1,1,1), &
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exc(2,1,1), &
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exc(1,2,1), &
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exc(2,2,1) ,mo_integrals_map) - &
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get_mo_bielec_integral_schwartz( &
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exc(1,1,1), &
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exc(2,1,1), &
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exc(2,2,1), &
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exc(1,2,1) ,mo_integrals_map) )
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else if (exc(0,1,2) == 2) then
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! Double beta
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hij = phase*(get_mo_bielec_integral_schwartz( &
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exc(1,1,2), &
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exc(2,1,2), &
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exc(1,2,2), &
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exc(2,2,2) ,mo_integrals_map) - &
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get_mo_bielec_integral_schwartz( &
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exc(1,1,2), &
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exc(2,1,2), &
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exc(2,2,2), &
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exc(1,2,2) ,mo_integrals_map) )
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endif
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case (1)
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call get_mono_excitation(key_i,key_j,exc,phase,Nint)
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!DIR$ FORCEINLINE
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call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
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has_mipi = .False.
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if (exc(0,1,1) == 1) then
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! Mono alpha
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m = exc(1,1,1)
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p = exc(1,2,1)
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do k = 1, n_occ_ab(1)
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i = occ(k,1)
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if (.not.has_mipi(i)) then
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mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
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miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
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has_mipi(i) = .True.
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endif
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enddo
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do k = 1, n_occ_ab(2)
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i = occ(k,2)
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if (.not.has_mipi(i)) then
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mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
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has_mipi(i) = .True.
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endif
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enddo
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do k = 1, n_occ_ab(1)
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hij = hij + mipi(occ(k,1)) - miip(occ(k,1))
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enddo
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do k = 1, n_occ_ab(2)
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hij = hij + mipi(occ(k,2))
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enddo
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else
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! Mono beta
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m = exc(1,1,2)
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p = exc(1,2,2)
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do k = 1, n_occ_ab(2)
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i = occ(k,2)
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if (.not.has_mipi(i)) then
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mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
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miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
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has_mipi(i) = .True.
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endif
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enddo
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do k = 1, n_occ_ab(1)
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i = occ(k,1)
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if (.not.has_mipi(i)) then
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mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
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has_mipi(i) = .True.
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endif
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enddo
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do k = 1, n_occ_ab(1)
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hij = hij + mipi(occ(k,1))
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enddo
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do k = 1, n_occ_ab(2)
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hij = hij + mipi(occ(k,2)) - miip(occ(k,2))
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enddo
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endif
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hij = phase*(hij + mo_mono_elec_integral(m,p) + fock_operator_active_from_core_inact(m,p) )
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case (0)
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hij = diag_H_mat_elem_no_elec_check(key_i,Nint)
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end select
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end
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subroutine u0_H_dyall_u0(energies,psi_in,psi_in_coef,ndet,dim_psi_in,dim_psi_coef,N_states_in,state_target)
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use bitmasks
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implicit none
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integer, intent(in) :: N_states_in,ndet,dim_psi_in,dim_psi_coef,state_target
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integer(bit_kind), intent(in) :: psi_in(N_int,2,dim_psi_in)
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double precision, intent(in) :: psi_in_coef(dim_psi_coef,N_states_in)
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double precision, intent(out) :: energies(N_states_in)
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integer :: i,j
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double precision :: hij,accu
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energies = 0.d0
|
||||
accu = 0.d0
|
||||
double precision, allocatable :: psi_coef_tmp(:)
|
||||
allocate(psi_coef_tmp(ndet))
|
||||
|
||||
do i = 1, ndet
|
||||
psi_coef_tmp(i) = psi_in_coef(i,state_target)
|
||||
enddo
|
||||
|
||||
double precision :: hij_bis
|
||||
do i = 1, ndet
|
||||
if(psi_coef_tmp(i)==0.d0)cycle
|
||||
do j = 1, ndet
|
||||
if(psi_coef_tmp(j)==0.d0)cycle
|
||||
call i_H_j_dyall(psi_in(1,1,i),psi_in(1,1,j),N_int,hij)
|
||||
! call i_H_j(psi_in(1,1,i),psi_in(1,1,j),N_int,hij_bis)
|
||||
! print*, hij_bis,hij
|
||||
accu += psi_coef_tmp(i) * psi_coef_tmp(j) * hij
|
||||
enddo
|
||||
enddo
|
||||
energies(state_target) = accu
|
||||
deallocate(psi_coef_tmp)
|
||||
end
|
||||
161
plugins/MRPT_Utils/mrpt_dress.irp.f
Normal file
161
plugins/MRPT_Utils/mrpt_dress.irp.f
Normal file
@ -0,0 +1,161 @@
|
||||
use omp_lib
|
||||
use bitmasks
|
||||
|
||||
BEGIN_PROVIDER [ integer(omp_lock_kind), psi_ref_bis_lock, (psi_det_size) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Locks on ref determinants to fill delta_ij
|
||||
END_DOC
|
||||
integer :: i
|
||||
do i=1,psi_det_size
|
||||
call omp_init_lock( psi_ref_bis_lock(i) )
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,iproc,key_mask)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: i_generator,n_selected, Nint, iproc
|
||||
integer, intent(in) :: Ndet
|
||||
integer(bit_kind),intent(in) :: key_mask(Nint, 2)
|
||||
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
||||
double precision, intent(inout) :: delta_ij_(Ndet,Ndet,*)
|
||||
|
||||
|
||||
integer :: i,j,k,l
|
||||
integer :: idx_alpha(0:psi_det_size)
|
||||
integer :: degree_alpha(psi_det_size)
|
||||
logical :: fullMatch
|
||||
|
||||
double precision :: delta_e_array(psi_det_size)
|
||||
double precision :: hij_array(psi_det_size)
|
||||
|
||||
integer(bit_kind) :: tq(Nint,2,n_selected)
|
||||
integer :: N_tq
|
||||
|
||||
double precision :: hialpha
|
||||
integer :: i_state, i_alpha
|
||||
|
||||
integer(bit_kind),allocatable :: miniList(:,:,:)
|
||||
integer,allocatable :: idx_miniList(:)
|
||||
integer :: N_miniList, leng
|
||||
double precision :: delta_e_final,hij_tmp
|
||||
integer :: index_i,index_j
|
||||
|
||||
|
||||
leng = max(N_det_generators, N_det)
|
||||
allocate(miniList(Nint, 2, leng), idx_miniList(leng))
|
||||
|
||||
!create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
|
||||
call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
|
||||
|
||||
if(fullMatch) then
|
||||
return
|
||||
end if
|
||||
|
||||
|
||||
call find_connections_previous(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
|
||||
|
||||
if(N_tq > 0) then
|
||||
call create_minilist(key_mask, psi_det, miniList, idx_miniList, N_det, N_minilist, Nint)
|
||||
end if
|
||||
|
||||
|
||||
do i_alpha=1,N_tq
|
||||
call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha)
|
||||
|
||||
do j=1,idx_alpha(0)
|
||||
idx_alpha(j) = idx_miniList(idx_alpha(j))
|
||||
enddo
|
||||
|
||||
do i = 1,idx_alpha(0)
|
||||
index_i = idx_alpha(i)
|
||||
call get_delta_e_dyall(psi_det(1,1,index_i),tq(1,1,i_alpha),delta_e_final)
|
||||
call i_h_j(tq(1,1,i_alpha),psi_det(1,1,index_i),Nint,hialpha)
|
||||
delta_e_array(index_i) = 1.d0/delta_e_final
|
||||
hij_array(index_i) = hialpha
|
||||
enddo
|
||||
|
||||
do i=1,idx_alpha(0)
|
||||
index_i = idx_alpha(i)
|
||||
hij_tmp = hij_array(index_i)
|
||||
call omp_set_lock( psi_ref_bis_lock(index_i) )
|
||||
do j = 1, idx_alpha(0)
|
||||
index_j = idx_alpha(j)
|
||||
do i_state=1,N_states
|
||||
delta_ij_(index_i,index_j,i_state) += hij_array(index_j) * hij_tmp * delta_e_array(index_j)
|
||||
enddo
|
||||
enddo
|
||||
call omp_unset_lock( psi_ref_bis_lock(index_i))
|
||||
enddo
|
||||
enddo
|
||||
deallocate(miniList, idx_miniList)
|
||||
end
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), gen_det_sorted, (N_int,2,N_det_generators,2) ]
|
||||
&BEGIN_PROVIDER [ integer, gen_det_shortcut, (0:N_det_generators,2) ]
|
||||
&BEGIN_PROVIDER [ integer, gen_det_version, (N_int, N_det_generators,2) ]
|
||||
&BEGIN_PROVIDER [ integer, gen_det_idx, (N_det_generators,2) ]
|
||||
gen_det_sorted(:,:,:,1) = psi_det_generators(:,:,:N_det_generators)
|
||||
gen_det_sorted(:,:,:,2) = psi_det_generators(:,:,:N_det_generators)
|
||||
call sort_dets_ab_v(gen_det_sorted(:,:,:,1), gen_det_idx(:,1), gen_det_shortcut(0:,1), gen_det_version(:,:,1), N_det_generators, N_int)
|
||||
call sort_dets_ba_v(gen_det_sorted(:,:,:,2), gen_det_idx(:,2), gen_det_shortcut(0:,2), gen_det_version(:,:,2), N_det_generators, N_int)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine find_connections_previous(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList)
|
||||
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: i_generator,n_selected, Nint
|
||||
|
||||
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
||||
integer :: i,j,k,m
|
||||
logical :: is_in_wavefunction
|
||||
integer :: degree(psi_det_size)
|
||||
integer :: idx(0:psi_det_size)
|
||||
logical :: good
|
||||
|
||||
integer(bit_kind), intent(out) :: tq(Nint,2,n_selected)
|
||||
integer, intent(out) :: N_tq
|
||||
|
||||
|
||||
integer :: nt,ni
|
||||
logical, external :: is_connected_to
|
||||
|
||||
|
||||
integer(bit_kind),intent(in) :: miniList(Nint,2,N_det_generators)
|
||||
integer,intent(in) :: N_miniList
|
||||
|
||||
|
||||
|
||||
N_tq = 0
|
||||
|
||||
|
||||
i_loop : do i=1,N_selected
|
||||
if(is_connected_to(det_buffer(1,1,i), miniList, Nint, N_miniList)) then
|
||||
cycle
|
||||
end if
|
||||
|
||||
if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint,N_det)) then
|
||||
N_tq += 1
|
||||
do k=1,N_int
|
||||
tq(k,1,N_tq) = det_buffer(k,1,i)
|
||||
tq(k,2,N_tq) = det_buffer(k,2,i)
|
||||
enddo
|
||||
endif
|
||||
enddo i_loop
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
22
plugins/MRPT_Utils/mrpt_utils.irp.f
Normal file
22
plugins/MRPT_Utils/mrpt_utils.irp.f
Normal file
@ -0,0 +1,22 @@
|
||||
|
||||
BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
|
||||
&BEGIN_PROVIDER [ double precision, second_order_pt_new, (N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Dressing matrix in N_det basis
|
||||
END_DOC
|
||||
integer :: i,j,m
|
||||
delta_ij = 0.d0
|
||||
call H_apply_mrpt(delta_ij,N_det)
|
||||
double precision :: accu
|
||||
accu = 0.d0
|
||||
do i = 1, N_det
|
||||
do j = 1, N_det
|
||||
accu += delta_ij(i,j,1) * psi_coef(i,1) * psi_coef(j,1)
|
||||
enddo
|
||||
write(*,'(1000(F16.10,x))')delta_ij(i,:,:)
|
||||
enddo
|
||||
print*, 'accu = ',accu
|
||||
second_order_pt_new(1) = accu
|
||||
END_PROVIDER
|
||||
|
||||
@ -14,7 +14,7 @@ subroutine routine
|
||||
double precision, allocatable :: aos_array(:)
|
||||
allocate(aos_array(ao_num))
|
||||
r = 0.d0
|
||||
r(3) = z_min
|
||||
r(1) = z_min
|
||||
do i = 1, N_z_pts
|
||||
call give_all_aos_at_r(r,aos_array)
|
||||
accu = 0.d0
|
||||
@ -28,8 +28,8 @@ subroutine routine
|
||||
accu_beta += one_body_dm_ao_beta(k,j) * tmp
|
||||
enddo
|
||||
enddo
|
||||
r(3) += delta_z
|
||||
write(33,'(100(f16.10,X))')r(3),accu,accu_alpha,accu_beta
|
||||
r(1) += delta_z
|
||||
write(33,'(100(f16.10,X))')r(1),accu,accu_alpha,accu_beta
|
||||
enddo
|
||||
|
||||
|
||||
|
||||
@ -1 +1 @@
|
||||
Integrals_Monoelec Integrals_Bielec
|
||||
Integrals_Monoelec Integrals_Bielec Hartree_Fock
|
||||
|
||||
@ -35,7 +35,7 @@ program pouet
|
||||
do j = 1, nx
|
||||
! call give_all_aos_at_r(r,aos_array)
|
||||
call give_all_mos_at_r(r,mos_array)
|
||||
write(36,'(100(F16.10,X))') r(1), mos_array(1), mos_array(2), mos_array(1)* mos_array(2)
|
||||
write(36,'(100(F16.10,X))') r(1), mos_array(1), mos_array(2), mos_array(3), mos_array(17), mos_array(23)
|
||||
!write(36,'(100(F16.10,X))') r(1), mos_array(1), mos_array(2), mos_array(4)
|
||||
!write(37,'(100(F16.10,X))') r(1),mos_array(1) * mos_array(2), mos_array(4)*mos_array(2)
|
||||
! if(val_max.le.aos_array(1) * aos_array(2) )then
|
||||
|
||||
Loading…
Reference in New Issue
Block a user