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added get_d1_transp.irp.f
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350
plugins/local/cipsi_tc_bi_ortho/get_d1_transp.irp.f
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350
plugins/local/cipsi_tc_bi_ortho/get_d1_transp.irp.f
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subroutine get_d1_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, coefs)
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!todo: indices 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) :: mask(N_int, 2), gen(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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double precision, external :: get_phase_bi
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double precision, external :: mo_two_e_integral_complex
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logical :: ok
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logical, allocatable :: lbanned(:,:)
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integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
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integer :: hfix, pfix, h1, h2, p1, p2, ib, k, l, mm
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integer, parameter :: turn2(2) = (/2,1/)
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integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
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integer :: bant
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double precision, allocatable :: hij_cache(:,:)
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double precision :: hij, tmp_rowij(N_states, mo_num), tmp_rowij2(N_states, mo_num),phase
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double precision, allocatable :: hji_cache(:,:)
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double precision :: hji, tmp_rowji(N_states, mo_num), tmp_rowji2(N_states, mo_num)
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! PROVIDE mo_integrals_map N_int
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! print*,'in get_d1_new'
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! call debug_det(gen,N_int)
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! print*,'coefs',coefs(1,:)
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allocate (lbanned(mo_num, 2))
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allocate (hij_cache(mo_num,2))
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allocate (hji_cache(mo_num,2))
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lbanned = bannedOrb
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do i=1, p(0,1)
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lbanned(p(i,1), 1) = .true.
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end do
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do i=1, p(0,2)
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lbanned(p(i,2), 2) = .true.
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end do
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ma = 1
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if(p(0,2) >= 2) ma = 2
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mi = turn2(ma)
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bant = 1
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if(sp == 3) then
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!move MA
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if(ma == 2) bant = 2
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puti = p(1,mi)
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hfix = h(1,ma)
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p1 = p(1,ma)
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p2 = p(2,ma)
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if(.not. bannedOrb(puti, mi)) then
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! call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
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! call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
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do mm = 1, mo_num
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hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,p2)
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hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,p1)
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hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,p2)
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hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,p1)
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enddo
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!! <alpha|H|psi>
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tmp_rowij = 0.d0
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tmp_rowji = 0.d0
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do putj=1, hfix-1
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if(lbanned(putj, ma)) cycle
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if(banned(putj, puti,bant)) cycle
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hij = hij_cache(putj,1) - hij_cache(putj,2)
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hji = hji_cache(putj,1) - hji_cache(putj,2)
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if (hij /= 0.d0.and.hji/=0.d0) then
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phase = get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
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hij = hij * phase
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hji = hji * phase
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!DIR$ LOOP COUNT AVG(4)
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do k=1,N_states
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tmp_rowij(k,putj) = tmp_rowij(k,putj) + hij * coefs(k,2)
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tmp_rowji(k,putj) = tmp_rowji(k,putj) + hji * coefs(k,1)
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enddo
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endif
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end do
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do putj=hfix+1, mo_num
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if(lbanned(putj, ma)) cycle
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if(banned(putj, puti,bant)) cycle
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hij = hij_cache(putj,2) - hij_cache(putj,1)
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hji = hji_cache(putj,2) - hji_cache(putj,1)
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if (hij /= 0.d0.and.hji/=0.d0) then
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phase = get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
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hij = hij * phase
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hji = hji * phase
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!DIR$ LOOP COUNT AVG(4)
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do k=1,N_states
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tmp_rowij(k,putj) = tmp_rowij(k,putj) + hij * coefs(k,2)
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tmp_rowji(k,putj) = tmp_rowji(k,putj) + hji * coefs(k,1)
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enddo
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endif
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end do
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if(ma == 1) then
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mat_r(1:N_states,1:mo_num,puti) = mat_r(1:N_states,1:mo_num,puti) + tmp_rowij(1:N_states,1:mo_num)
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mat_l(1:N_states,1:mo_num,puti) = mat_l(1:N_states,1:mo_num,puti) + tmp_rowji(1:N_states,1:mo_num)
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else
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do l=1,mo_num
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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,l) = mat_r(k,puti,l) + tmp_rowij(k,l)
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mat_l(k,puti,l) = mat_l(k,puti,l) + tmp_rowji(k,l)
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enddo
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enddo
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end if
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end if
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!MOVE MI
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pfix = p(1,mi)
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tmp_rowij = 0.d0
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tmp_rowij2 = 0.d0
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tmp_rowji = 0.d0
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tmp_rowji2 = 0.d0
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! call get_mo_two_e_integrals_complex(hfix,pfix,p1,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
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! call get_mo_two_e_integrals_complex(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
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do mm = 1, mo_num
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hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p1)
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hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p2)
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hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,pfix,p1)
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hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,pfix,p2)
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enddo
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putj = p1
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!! <alpha|H|psi>
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do puti=1,mo_num !HOT
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if(lbanned(puti,mi)) cycle
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!p1 fixed
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putj = p1
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if(.not. banned(putj,puti,bant)) then
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hij = hij_cache(puti,2)
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hji = hji_cache(puti,2)
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if (hij /= 0.d0.and.hji/=0.d0) then
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phase = get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
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hij = hij * phase
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hji = hji * phase
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!DIR$ LOOP COUNT AVG(4)
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do k=1,N_states
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tmp_rowij(k,puti) = tmp_rowij(k,puti) + hij * coefs(k,2)
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tmp_rowji(k,puti) = tmp_rowji(k,puti) + hji * coefs(k,1)
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enddo
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endif
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end if
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!
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putj = p2
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if(.not. banned(putj,puti,bant)) then
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hij = hij_cache(puti,1)
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hji = hji_cache(puti,1)
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if (hij /= 0.d0.and.hji/=0.d0) then
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phase = get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
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hij = hij * phase
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hji = hji * phase
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do k=1,N_states
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tmp_rowij2(k,puti) = tmp_rowij2(k,puti) + hij * coefs(k,2)
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tmp_rowji2(k,puti) = tmp_rowji2(k,puti) + hji * coefs(k,1)
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enddo
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endif
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end if
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end do
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if(mi == 1) then
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mat_r(:,:,p1) = mat_r(:,:,p1) + tmp_rowij(:,:)
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mat_r(:,:,p2) = mat_r(:,:,p2) + tmp_rowij2(:,:)
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mat_l(:,:,p1) = mat_l(:,:,p1) + tmp_rowji(:,:)
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mat_l(:,:,p2) = mat_l(:,:,p2) + tmp_rowji2(:,:)
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else
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do l=1,mo_num
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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,l) = mat_r(k,p1,l) + tmp_rowij(k,l)
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mat_r(k,p2,l) = mat_r(k,p2,l) + tmp_rowij2(k,l)
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mat_l(k,p1,l) = mat_l(k,p1,l) + tmp_rowji(k,l)
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mat_l(k,p2,l) = mat_l(k,p2,l) + tmp_rowji2(k,l)
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enddo
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enddo
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end if
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else ! sp /= 3
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if(p(0,ma) == 3) then
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do i=1,3
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hfix = h(1,ma)
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puti = p(i, ma)
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p1 = p(turn3(1,i), ma)
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p2 = p(turn3(2,i), ma)
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! call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
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! call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
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do mm = 1, mo_num
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hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,p2)
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hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,p1)
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hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,p2)
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hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,p1)
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enddo
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!! <alpha|H|psi>
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tmp_rowij = 0.d0
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tmp_rowji = 0.d0
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do putj=1,hfix-1
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if(banned(putj,puti,1)) cycle
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if(lbanned(putj,ma)) cycle
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hij = hij_cache(putj,1) - hij_cache(putj,2)
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hji = hji_cache(putj,1) - hji_cache(putj,2)
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if (hij /= 0.d0.and.hji/=0.d0) then
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phase = get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
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hij = hij * phase
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hji = hji * phase
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tmp_rowij(:,putj) = tmp_rowij(:,putj) + hij * coefs(:,2)
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tmp_rowji(:,putj) = tmp_rowji(:,putj) + hji * coefs(:,1)
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endif
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end do
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do putj=hfix+1,mo_num
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if(banned(putj,puti,1)) cycle
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if(lbanned(putj,ma)) cycle
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hij = hij_cache(putj,2) - hij_cache(putj,1)
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hji = hji_cache(putj,2) - hji_cache(putj,1)
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if (hij /= 0.d0.and.hji/=0.d0) then
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phase = get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
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hij = hij * phase
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hji = hji * phase
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tmp_rowij(:,putj) = tmp_rowij(:,putj) + hij * coefs(:,2)
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tmp_rowji(:,putj) = tmp_rowji(:,putj) + hji * coefs(:,1)
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endif
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end do
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mat_r(:, :puti-1, puti) = mat_r(:, :puti-1, puti) + tmp_rowij(:,:puti-1)
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mat_l(:, :puti-1, puti) = mat_l(:, :puti-1, puti) + tmp_rowji(:,:puti-1)
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do l=puti,mo_num
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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, l) = mat_r(k, puti,l) + tmp_rowij(k,l)
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mat_l(k, puti, l) = mat_l(k, puti,l) + tmp_rowji(k,l)
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enddo
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enddo
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end do
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else
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hfix = h(1,mi)
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pfix = p(1,mi)
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p1 = p(1,ma)
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p2 = p(2,ma)
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tmp_rowij = 0.d0
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tmp_rowij2 = 0.d0
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tmp_rowji = 0.d0
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tmp_rowji2 = 0.d0
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! call get_mo_two_e_integrals_complex(hfix,p1,pfix,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
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! call get_mo_two_e_integrals_complex(hfix,p2,pfix,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
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do mm = 1, mo_num
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hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,pfix)
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hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,pfix)
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hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,pfix)
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hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,pfix)
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enddo
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putj = p2
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!! <alpha|H|psi>
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do puti=1,mo_num
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if(lbanned(puti,ma)) cycle
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putj = p2
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if(.not. banned(puti,putj,1)) then
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hij = hij_cache(puti,1)
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hji = hji_cache(puti,1)
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if (hij /= 0.d0.and.hji/=0.d0) then
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phase = get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
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hij = hij * phase
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hji = hji * phase
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!DIR$ LOOP COUNT AVG(4)
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do k=1,N_states
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tmp_rowij(k,puti) = tmp_rowij(k,puti) + hij * coefs(k,2)
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tmp_rowji(k,puti) = tmp_rowji(k,puti) + hji * coefs(k,1)
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enddo
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endif
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end if
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putj = p1
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if(.not. banned(puti,putj,1)) then
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hij = hij_cache(puti,2)
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hji = hji_cache(puti,2)
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if (hij /= 0.d0.and.hji/=0.d0) then
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phase = get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
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hij = hij * phase
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hji = hji * phase
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do k=1,N_states
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tmp_rowij2(k,puti) = tmp_rowij2(k,puti) + hij * coefs(k,2)
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tmp_rowji2(k,puti) = tmp_rowji2(k,puti) + hji * coefs(k,1)
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enddo
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endif
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end if
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end do
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mat_r(:,:p2-1,p2) = mat_r(:,:p2-1,p2) + tmp_rowij(:,:p2-1)
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mat_l(:,:p2-1,p2) = mat_l(:,:p2-1,p2) + tmp_rowji(:,:p2-1)
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do l=p2,mo_num
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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,p2,l) = mat_r(k,p2,l) + tmp_rowij(k,l)
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mat_l(k,p2,l) = mat_l(k,p2,l) + tmp_rowji(k,l)
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enddo
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enddo
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mat_r(:,:p1-1,p1) = mat_r(:,:p1-1,p1) + tmp_rowij2(:,:p1-1)
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mat_l(:,:p1-1,p1) = mat_l(:,:p1-1,p1) + tmp_rowji2(:,:p1-1)
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do l=p1,mo_num
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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,l) = mat_r(k,p1,l) + tmp_rowij2(k,l)
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mat_l(k,p1,l) = mat_l(k,p1,l) + tmp_rowji2(k,l)
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enddo
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enddo
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end if
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end if
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deallocate(lbanned,hij_cache, hji_cache)
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!! MONO
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if(sp == 3) then
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s1 = 1
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s2 = 2
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else
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s1 = sp
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s2 = sp
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end if
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do i1=1,p(0,s1)
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ib = 1
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if(s1 == s2) ib = i1+1
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do i2=ib,p(0,s2)
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p1 = p(i1,s1)
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p2 = p(i2,s2)
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if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle
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call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
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! gen is a selector; mask is ionized generator; det is alpha
|
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! hij is contribution to <psi|H|alpha>
|
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! call i_h_j_complex(gen, det, 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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call htilde_mu_mat_opt_bi_ortho_no_3e(gen, det, N_int, hji)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
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do k=1,N_states
|
||||
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
|
||||
! mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,1) * dconjg(hij)
|
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mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,2) * hij
|
||||
mat_l(k, p1, p2) = mat_l(k, p1, p2) + coefs(k,1) * hji
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||||
enddo
|
||||
end do
|
||||
end do
|
||||
end
|
||||
|
||||
@ -694,7 +694,11 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
|
||||
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)))
|
||||
endif
|
||||
elseif(nt == 3) then
|
||||
call get_d1_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)))
|
||||
if(transpose_two_e_int)then
|
||||
call get_d1_transp(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
|
||||
else
|
||||
call get_d1_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)))
|
||||
endif
|
||||
else
|
||||
if(transpose_two_e_int)then
|
||||
call get_d0_transp (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
|
||||
|
||||
Loading…
Reference in New Issue
Block a user