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redoing the get_d routines from complex templates: get_d0 works for single det
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145
src/cipsi_tc_bi_ortho/get_d_cmplx.irp.f
Normal file
145
src/cipsi_tc_bi_ortho/get_d_cmplx.irp.f
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@ -0,0 +1,145 @@
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subroutine get_d0_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, coefs)
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!todo: indices/conjg should be okay for complex
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use bitmasks
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implicit none
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integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
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integer(bit_kind), intent(in) :: phasemask(N_int,2)
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logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
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integer(bit_kind) :: det(N_int, 2)
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double precision, intent(in) :: coefs(N_states,2)
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double precision, intent(inout) :: mat_l(N_states, mo_num, mo_num)
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double precision, intent(inout) :: mat_r(N_states, mo_num, mo_num)
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integer, intent(in) :: h(0:2,2), p(0:4,2), sp
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integer :: i, j, k, s, h1, h2, p1, p2, puti, putj, mm
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double precision :: phase
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double precision :: hij,hji
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double precision, external :: get_phase_bi
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logical :: ok
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integer, parameter :: bant=1
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double precision, allocatable :: hij_cache1(:), hij_cache2(:)
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allocate (hij_cache1(mo_num),hij_cache2(mo_num))
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double precision, allocatable :: hji_cache1(:), hji_cache2(:)
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allocate (hji_cache1(mo_num),hji_cache2(mo_num))
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print*,'in get_d0_new'
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if(sp == 3) then ! AB
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h1 = p(1,1)
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h2 = p(1,2)
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do p1=1, mo_num
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if(bannedOrb(p1, 1)) cycle
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! call get_mo_two_e_integrals_complex(p1,h2,h1,mo_num,hij_cache1,mo_integrals_map)
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do mm = 1, mo_num
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hij_cache1(mm) = mo_bi_ortho_tc_two_e(mm,p1,h2,h1)
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hji_cache1(mm) = mo_bi_ortho_tc_two_e(h2,h1,mm,p1)
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enddo
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!!!!!!!!!! <alpha|H|psi>
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do p2=1, mo_num
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if(bannedOrb(p2,2)) cycle
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if(banned(p1, p2, bant)) cycle ! rentable?
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if(p1 == h1 .or. p2 == h2) then
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print*,'in hij 1'
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call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
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! call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this
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! call i_h_j_complex(det, gen, N_int, hij)
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call htilde_mu_mat_opt_bi_ortho_no_3e(det,gen,N_int, hij)
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else
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print*,'in chelou 1 !!!!!!!!!!!!!!!!!!!!!!!'
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phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
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hij = hij_cache1(p2) * phase
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end if
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if (hij == (0.d0,0.d0)) cycle
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!DIR$ LOOP COUNT AVG(4)
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do k=1,N_states
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mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,1) * hij ! HOTSPOT
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enddo
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end do
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!!!!!!!!!! <phi|H|alpha>
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do p2=1, mo_num
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if(bannedOrb(p2,2)) cycle
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if(banned(p1, p2, bant)) cycle ! rentable?
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if(p1 == h1 .or. p2 == h2) then
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print*,'in hji 1'
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call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
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! call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this
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! call i_h_j_complex(det, gen, N_int, hij)
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call htilde_mu_mat_opt_bi_ortho_no_3e(gen,det,N_int, hji)
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else
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print*,'in chelou 1 ji !!!!!!!!!!!!!!!!!!!!!!!'
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phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
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hji = hji_cache1(p2) * phase
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end if
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if (hji == (0.d0,0.d0)) cycle
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!DIR$ LOOP COUNT AVG(4)
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do k=1,N_states
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mat_l(k, p1, p2) = mat_l(k, p1, p2) + coefs(k,2) * hji ! HOTSPOT
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enddo
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end do
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end do
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else ! AA BB
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p1 = p(1,sp)
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p2 = p(2,sp)
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do puti=1, mo_num
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if(bannedOrb(puti, sp)) cycle
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! call get_mo_two_e_integrals_complex(puti,p2,p1,mo_num,hij_cache1,mo_integrals_map,mo_integrals_map_2)
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! call get_mo_two_e_integrals_complex(puti,p1,p2,mo_num,hij_cache2,mo_integrals_map,mo_integrals_map_2)
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do mm = 1, mo_num
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hij_cache1(mm) = mo_bi_ortho_tc_two_e(mm,puti,p2,p1)
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hij_cache2(mm) = mo_bi_ortho_tc_two_e(mm,puti,p1,p2)
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hji_cache1(mm) = mo_bi_ortho_tc_two_e(p2,p1,mm,puti)
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hji_cache2(mm) = mo_bi_ortho_tc_two_e(p1,p2,mm,puti)
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enddo
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!!!!!!!!!! <alpha|H|psi>
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do putj=puti+1, mo_num
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if(bannedOrb(putj, sp)) cycle
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if(banned(puti, putj, bant)) cycle ! rentable?
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if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
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print*,'in hij 2'
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call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
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!call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this
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! call i_h_j_complex(det, gen, N_int, hij)
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call htilde_mu_mat_opt_bi_ortho_no_3e(det,gen,N_int, hij)
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if (hij == (0.d0,0.d0)) cycle
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else
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print*,'in chelou 2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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! hij = (mo_two_e_integral_complex(p1, p2, puti, putj) - mo_two_e_integral_complex(p2, p1, puti, putj))
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! hij = (mo_bi_ortho_tc_two_e(p1, p2, puti, putj) - mo_bi_ortho_tc_two_e(p2, p1, puti, putj))
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hij = (mo_bi_ortho_tc_two_e(puti, putj, p1, p2) - mo_bi_ortho_tc_two_e(puti, putj, p2, p1))
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if (hij == (0.d0,0.d0)) cycle
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hij = (hij) * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
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end if
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!DIR$ LOOP COUNT AVG(4)
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do k=1,N_states
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mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,1) * hij
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enddo
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end do
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!!!!!!!!!! <phi|H|alpha>
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do putj=puti+1, mo_num
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if(bannedOrb(putj, sp)) cycle
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if(banned(puti, putj, bant)) cycle ! rentable?
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if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
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print*,'in hji 2'
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call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
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call htilde_mu_mat_opt_bi_ortho_no_3e(gen,det,N_int, hji)
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if (hji == (0.d0,0.d0)) cycle
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else
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print*,'in chelou 2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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hji = (mo_bi_ortho_tc_two_e( p1, p2, puti, putj) - mo_bi_ortho_tc_two_e( p2, p1, puti, putj))
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if (hji == (0.d0,0.d0)) cycle
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hji = (hji) * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
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end if
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!DIR$ LOOP COUNT AVG(4)
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do k=1,N_states
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mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,2) * hji
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enddo
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end do
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end do
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end if
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deallocate(hij_cache1,hij_cache2)
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end
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@ -75,7 +75,7 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
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integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
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logical, allocatable :: banned(:,:,:), bannedOrb(:,:)
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double precision, allocatable :: coef_fullminilist_rev(:,:)
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double precision, allocatable :: mat(:,:,:), mat_p(:,:,:), mat_m(:,:,:)
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double precision, allocatable :: mat(:,:,:), mat_l(:,:,:), mat_r(:,:,:)
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PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
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@ -208,7 +208,7 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
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allocate( banned(mo_num, mo_num,2), bannedOrb(mo_num, 2) )
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allocate( mat(N_states, mo_num, mo_num) )
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allocate( mat_p(N_states, mo_num, mo_num), mat_m(N_states, mo_num, mo_num) )
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allocate( mat_l(N_states, mo_num, mo_num), mat_r(N_states, mo_num, mo_num) )
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maskInd = -1
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do s1 = 1, 2
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@ -411,9 +411,9 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
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call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
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if(fullMatch) cycle
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call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting, mat_p, mat_m)
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call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting, mat_l, mat_r)
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call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf, mat_p, mat_m)
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call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf, mat_l, mat_r)
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endif
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enddo
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@ -428,7 +428,7 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
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deallocate(preinteresting, prefullinteresting, interesting, fullinteresting)
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deallocate(banned, bannedOrb,mat)
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deallocate(mat_p, mat_m)
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deallocate(mat_l, mat_r)
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end subroutine select_singles_and_doubles
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@ -488,7 +488,7 @@ end subroutine spot_isinwf
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! ---
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subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting, mat_p, mat_m)
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subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting, mat_l, mat_r)
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BEGIN_DOC
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! Computes the contributions A(r,s) by
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@ -504,7 +504,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
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integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel)
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logical, intent(inout) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num, 2)
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double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
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double precision, intent(inout) :: mat_p(N_states, mo_num, mo_num), mat_m(N_states, mo_num, mo_num)
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double precision, intent(inout) :: mat_l(N_states, mo_num, mo_num), mat_r(N_states, mo_num, mo_num)
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integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt
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integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
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@ -516,8 +516,8 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
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mat = 0d0
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mat_p = 0d0
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mat_m = 0d0
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mat_l = 0d0
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mat_r = 0d0
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do i = 1, N_int
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negMask(i,1) = not(mask(i,1))
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@ -571,7 +571,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
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perMask(j,2) = iand(mask(j,2), not(det(j,2,i)))
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end do
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! call get_d3_h ( det(1,1,i), bannedOrb, banned, mat , mask, p, sp, psi_selectors_coef_transp_tc (1, interesting(i)) )
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! call get_d3_htc( det(1,1,i), bannedOrb, banned, mat_m, mat_p, mask, p, sp, psi_selectors_rcoef_bi_orth_transp(1, interesting(i)) &
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! call get_d3_htc( det(1,1,i), bannedOrb, banned, mat_r, mat_l, mask, p, sp, psi_selectors_rcoef_bi_orth_transp(1, interesting(i)) &
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! , psi_selectors_lcoef_bi_orth_transp(1, interesting(i)) )
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call bitstring_to_list_in_selection(perMask(1,1), h(1,1), h(0,1), N_int)
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@ -579,14 +579,15 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
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call get_mask_phase(psi_det_sorted_tc(1,1,interesting(i)), phasemask,N_int)
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if(nt == 4) then
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call get_d2 (det(1,1,i), phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
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! call get_pm2(det(1,1,i), phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, sp, psi_selectors_coef_transp_tc(1, interesting(i)))
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call get_d2 (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
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! call get_d2_new(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
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! call get_pm2(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, interesting(i)))
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elseif(nt == 3) then
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call get_d1 (det(1,1,i), phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
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! call get_pm1(det(1,1,i), phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, sp, psi_selectors_coef_transp_tc(1, interesting(i)))
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call get_d1 (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
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! call get_pm1(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, interesting(i)))
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else
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call get_d0 (det(1,1,i), phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
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! call get_pm0(det(1,1,i), phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, sp, psi_selectors_coef_transp_tc(1, interesting(i)))
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call get_d0_new (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
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! call get_pm0(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, interesting(i)))
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endif
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elseif(nt == 4) then
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call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
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@ -603,7 +604,7 @@ end subroutine splash_pq
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! ---
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subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf, mat_p, mat_m)
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subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf, mat_l, mat_r)
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use bitmasks
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use selection_types
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@ -611,7 +612,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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integer, intent(in) :: i_generator, sp, h1, h2
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double precision, intent(in) :: mat(N_states, mo_num, mo_num)
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double precision, intent(in) :: mat_p(N_states, mo_num, mo_num), mat_m(N_states, mo_num, mo_num)
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double precision, intent(in) :: mat_l(N_states, mo_num, mo_num), mat_r(N_states, mo_num, mo_num)
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logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num)
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double precision, intent(in) :: fock_diag_tmp(mo_num)
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double precision, intent(in) :: E0(N_states)
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@ -774,63 +775,38 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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delta_E = E0(istate) - Hii + E_shift
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!delta_E = 1.d0
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! call get_excitation_degree( HF_bitmask, det, degree, N_int)
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call get_excitation_degree( HF_bitmask, det, degree, N_int)
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double precision :: alpha_h_psi_tmp, psi_h_alpha_tmp
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psi_h_alpha_tmp = mat_m(istate, p1, p2)
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alpha_h_psi_tmp = mat_p(istate, p1, p2)
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psi_h_alpha_tmp = mat_l(istate, p1, p2)
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alpha_h_psi_tmp = mat_r(istate, p1, p2)
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!
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psi_h_alpha = 0.d0
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alpha_h_psi = 0.d0
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do iii = 1, N_det
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call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,iii), det, N_int, i_h_alpha)
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call htilde_mu_mat_bi_ortho_tot(det, psi_det(1,1,iii), N_int, alpha_h_i)
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! psi_h_alpha += i_h_alpha * leigvec_tc_bi_orth(iii,1)
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! alpha_h_psi += alpha_h_i * reigvec_tc_bi_orth(iii,1)
|
||||
psi_h_alpha += i_h_alpha * 1.d0
|
||||
alpha_h_psi += alpha_h_i * 1.d0
|
||||
enddo
|
||||
! print*,'---',p1,p2
|
||||
! call debug_det(det,N_int)
|
||||
! print*,psi_h_alpha *alpha_h_psi, psi_h_alpha, alpha_h_psi
|
||||
! print*,psi_h_alpha_tmp*alpha_h_psi_tmp,psi_h_alpha_tmp,alpha_h_psi_tmp
|
||||
! if(dabs(psi_h_alpha - psi_h_alpha_tmp).gt.1.d-10 .or. dabs(alpha_h_psi - alpha_h_psi_tmp).gt.1.d-10)then
|
||||
! if(dabs(psi_h_alpha_tmp*alpha_h_psi_tmp).gt.1.d+10)then
|
||||
if(dabs(psi_h_alpha*alpha_h_psi - psi_h_alpha_tmp*alpha_h_psi_tmp).gt.1.d-10)then
|
||||
! print*,'---'
|
||||
! print*,psi_h_alpha *alpha_h_psi, psi_h_alpha, alpha_h_psi
|
||||
! print*,psi_h_alpha_tmp*alpha_h_psi_tmp,psi_h_alpha_tmp,alpha_h_psi_tmp
|
||||
call debug_det(det,N_int)
|
||||
print*,dabs(psi_h_alpha*alpha_h_psi - psi_h_alpha_tmp*alpha_h_psi_tmp),psi_h_alpha *alpha_h_psi,psi_h_alpha_tmp*alpha_h_psi_tmp
|
||||
print*,'-- Good '
|
||||
print*, psi_h_alpha, alpha_h_psi
|
||||
print*,'-- bad '
|
||||
print*,psi_h_alpha_tmp,alpha_h_psi_tmp
|
||||
print*,'-- details good'
|
||||
double precision :: accu_1, accu_2
|
||||
accu_1 = 0.d0
|
||||
accu_2 = 0.d0
|
||||
do iii = 1, N_det
|
||||
call get_excitation_degree( psi_det(1,1,iii), det, degree, N_int)
|
||||
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,iii), det, N_int, i_h_alpha)
|
||||
call htilde_mu_mat_bi_ortho_tot(det, psi_det(1,1,iii), N_int, alpha_h_i)
|
||||
print*,iii,degree,i_h_alpha,alpha_h_i
|
||||
accu_1 += i_h_alpha
|
||||
accu_2 += alpha_h_i
|
||||
print*,accu_1,accu_2
|
||||
|
||||
enddo
|
||||
! if(dabs(psi_h_alpha*alpha_h_psi).gt.1.d-10)then
|
||||
! print*,p1,p2
|
||||
! print*,det(1,1), det(1,2)
|
||||
! call debug_det(det,N_int)
|
||||
! print*,psi_h_alpha *alpha_h_psi, psi_h_alpha, alpha_h_psi
|
||||
! print*,psi_h_alpha_tmp*alpha_h_psi_tmp,psi_h_alpha_tmp,alpha_h_psi_tmp
|
||||
! print*, dabs(psi_h_alpha*alpha_h_psi - psi_h_alpha_tmp*alpha_h_psi_tmp),&
|
||||
! psi_h_alpha *alpha_h_psi,psi_h_alpha_tmp*alpha_h_psi_tmp
|
||||
stop
|
||||
do iii = 1, N_det
|
||||
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,iii), det, N_int, i_h_alpha)
|
||||
call htilde_mu_mat_bi_ortho_tot(det, psi_det(1,1,iii), N_int, alpha_h_i)
|
||||
!!! psi_h_alpha += i_h_alpha * leigvec_tc_bi_orth(iii,1)
|
||||
!!! alpha_h_psi += alpha_h_i * reigvec_tc_bi_orth(iii,1)
|
||||
psi_h_alpha += i_h_alpha * 1.d0
|
||||
alpha_h_psi += alpha_h_i * 1.d0
|
||||
enddo
|
||||
!!! print*,'---',p1,p2
|
||||
!!! call debug_det(det,N_int)
|
||||
!!! print*,psi_h_alpha *alpha_h_psi, psi_h_alpha, alpha_h_psi
|
||||
!!! print*,psi_h_alpha_tmp*alpha_h_psi_tmp,psi_h_alpha_tmp,alpha_h_psi_tmp
|
||||
!!! if(dabs(psi_h_alpha - psi_h_alpha_tmp).gt.1.d-10 .or. dabs(alpha_h_psi - alpha_h_psi_tmp).gt.1.d-10)then
|
||||
!!! if(dabs(psi_h_alpha_tmp*alpha_h_psi_tmp).gt.1.d+10)then
|
||||
if(dabs(psi_h_alpha).gt.1.d-10.or.dabs(alpha_h_psi).gt.1.d-10)then
|
||||
! if(dabs(psi_h_alpha_tmp).gt.1.d-10.or.dabs(alpha_h_psi_tmp).gt.1.d-10)then
|
||||
if(dabs(alpha_h_psi_tmp).gt.1.d-10)then
|
||||
if(degree==2)then
|
||||
print*,'psi_h_alpha,alpha_h_psi'
|
||||
print*,psi_h_alpha,alpha_h_psi
|
||||
print*,psi_h_alpha_tmp, alpha_h_psi_tmp
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
! endif
|
||||
! stop
|
||||
! endif
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user