mirror of
https://github.com/QuantumPackage/qp2.git
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264 lines
8.5 KiB
Fortran
264 lines
8.5 KiB
Fortran
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subroutine get_d1_complex_old(gen, phasemask, bannedOrb, banned, mat, 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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complex*16, intent(in) :: coefs(N_states)
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complex*16, intent(inout) :: mat(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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complex*16, 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
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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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complex*16, allocatable :: hij_cache(:,:)
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complex*16 :: hij, tmp_row(N_states, mo_num), tmp_row2(N_states, mo_num)
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PROVIDE mo_integrals_map N_int
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allocate (lbanned(mo_num, 2))
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allocate (hij_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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tmp_row = (0.d0,0.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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if (hij /= (0.d0,0.d0)) then
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hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
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!DIR$ LOOP COUNT AVG(4)
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do k=1,N_states
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tmp_row(k,putj) = tmp_row(k,putj) + hij * coefs(k)
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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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if (hij /= (0.d0,0.d0)) then
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hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
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!DIR$ LOOP COUNT AVG(4)
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do k=1,N_states
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tmp_row(k,putj) = tmp_row(k,putj) + hij * coefs(k)
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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(1:N_states,1:mo_num,puti) = mat(1:N_states,1:mo_num,puti) + tmp_row(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(k,puti,l) = mat(k,puti,l) + tmp_row(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_row = (0.d0,0.d0)
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tmp_row2 = (0.d0,0.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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putj = p1
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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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if (hij /= (0.d0,0.d0)) then
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hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
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!DIR$ LOOP COUNT AVG(4)
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do k=1,N_states
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tmp_row(k,puti) = tmp_row(k,puti) + hij * coefs(k)
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enddo
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endif
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end if
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! enddo
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!
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putj = p2
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! do puti=1,mo_num !HOT
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if(.not. banned(putj,puti,bant)) then
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hij = hij_cache(puti,1)
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if (hij /= (0.d0,0.d0)) then
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hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
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do k=1,N_states
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tmp_row2(k,puti) = tmp_row2(k,puti) + hij * coefs(k)
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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(:,:,p1) = mat(:,:,p1) + tmp_row(:,:)
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mat(:,:,p2) = mat(:,:,p2) + tmp_row2(:,:)
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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(k,p1,l) = mat(k,p1,l) + tmp_row(k,l)
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mat(k,p2,l) = mat(k,p2,l) + tmp_row2(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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tmp_row = (0.d0,0.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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if (hij /= (0.d0,0.d0)) then
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hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
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tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
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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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if (hij /= (0.d0,0.d0)) then
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hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
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tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
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endif
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end do
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mat(:, :puti-1, puti) = mat(:, :puti-1, puti) + tmp_row(:,: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(k, puti, l) = mat(k, puti,l) + tmp_row(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_row = (0.d0,0.d0)
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tmp_row2 = (0.d0,0.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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putj = p2
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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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if (hij /= (0.d0,0.d0)) then
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hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
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!DIR$ LOOP COUNT AVG(4)
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do k=1,N_states
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tmp_row(k,puti) = tmp_row(k,puti) + hij * coefs(k)
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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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if (hij /= (0.d0,0.d0)) then
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hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
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do k=1,N_states
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tmp_row2(k,puti) = tmp_row2(k,puti) + hij * coefs(k)
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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(:,:p2-1,p2) = mat(:,:p2-1,p2) + tmp_row(:,: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(k,p2,l) = mat(k,p2,l) + tmp_row(k,l)
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enddo
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enddo
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mat(:,:p1-1,p1) = mat(:,:p1-1,p1) + tmp_row2(:,: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(k,p1,l) = mat(k,p1,l) + tmp_row2(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)
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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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!DIR$ LOOP COUNT AVG(4)
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do k=1,N_states
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! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
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mat(k, p1, p2) = mat(k, p1, p2) + coefs(k) * dconjg(hij)
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enddo
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end do
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end do
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end
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