351 lines
11 KiB
Fortran
351 lines
11 KiB
Fortran
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! OLD unoptimized routines for debugging
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! ======================================
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subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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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)
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double precision, 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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integer :: i, j, s, h1, h2, p1, p2, puti, putj
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double precision :: hij, phase
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double precision, external :: get_phase_bi, mo_two_e_integral
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logical :: ok
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integer :: bant
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bant = 1
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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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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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call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
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call i_h_j(gen, det, N_int, hij)
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else
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phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
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hij = mo_two_e_integral(p1, p2, h1, h2) * phase
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end if
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mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij
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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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! do not cycle here? otherwise singles will be missed??
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if(bannedOrb(puti, sp)) cycle
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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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call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
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call i_h_j(gen, det, N_int, hij)
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else
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hij = (mo_two_e_integral(p1, p2, puti, putj) - mo_two_e_integral(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
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end if
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mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
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end do
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end do
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end if
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end
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subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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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)
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double precision, 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 :: hij, tmp_row(N_states, mo_num), tmp_row2(N_states, mo_num)
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double precision, external :: get_phase_bi, mo_two_e_integral
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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
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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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allocate (lbanned(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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tmp_row = 0d0
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do putj=1, hfix-1
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if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
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hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
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tmp_row(1:N_states,putj) = tmp_row(1:N_states,putj) + hij * coefs(1:N_states)
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end do
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do putj=hfix+1, mo_num
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if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
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hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
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tmp_row(1:N_states,putj) = tmp_row(1:N_states,putj) + hij * coefs(1:N_states)
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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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mat(1:N_states,puti,1:mo_num) = mat(1:N_states,puti,1:mo_num) + tmp_row(1:N_states,1:mo_num)
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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 = 0d0
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tmp_row2 = 0d0
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do puti=1,mo_num
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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 = mo_two_e_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
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tmp_row(:,puti) = tmp_row(:,puti) + hij * coefs(:)
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end if
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putj = p2
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if(.not. banned(putj,puti,bant)) then
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hij = mo_two_e_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
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tmp_row2(:,puti) = tmp_row2(:,puti) + hij * coefs(:)
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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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mat(:,p1,:) = mat(:,p1,:) + tmp_row(:,:)
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mat(:,p2,:) = mat(:,p2,:) + tmp_row2(:,:)
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end if
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else
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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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tmp_row = 0d0
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do putj=1,hfix-1
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if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
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hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * 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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end do
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do putj=hfix+1,mo_num
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if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
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hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * 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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end do
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mat(:, :puti-1, puti) = mat(:, :puti-1, puti) + tmp_row(:,:puti-1)
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mat(:, puti, puti:) = mat(:, puti, puti:) + tmp_row(:,puti:)
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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 = 0d0
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tmp_row2 = 0d0
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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 = mo_two_e_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
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tmp_row(:,puti) = tmp_row(:,puti) + hij * coefs(:)
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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 = mo_two_e_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
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tmp_row2(:,puti) = tmp_row2(:,puti) + hij * coefs(:)
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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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mat(:,p2,p2:) = mat(:,p2,p2:) + tmp_row(:,p2:)
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mat(:,:p1-1,p1) = mat(:,:p1-1,p1) + tmp_row2(:,:p1-1)
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mat(:,p1,p1:) = mat(:,p1,p1:) + tmp_row2(:,p1:)
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end if
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end if
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deallocate(lbanned)
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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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call i_h_j(gen, det, N_int, hij)
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mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij
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end do
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end do
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end
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subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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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(2,N_int)
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logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
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double precision, intent(in) :: coefs(N_states)
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double precision, 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, mo_two_e_integral
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integer :: i, j, tip, ma, mi, puti, putj
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integer :: h1, h2, p1, p2, i1, i2
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double precision :: hij, phase
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integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/))
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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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bant = 1
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tip = p(0,1) * p(0,2)
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ma = sp
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if(p(0,1) > p(0,2)) ma = 1
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if(p(0,1) < p(0,2)) ma = 2
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mi = mod(ma, 2) + 1
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if(sp == 3) then
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if(ma == 2) bant = 2
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if(tip == 3) then
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puti = p(1, mi)
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do i = 1, 3
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putj = p(i, ma)
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if(banned(putj,puti,bant)) cycle
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i1 = turn3(1,i)
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i2 = turn3(2,i)
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p1 = p(i1, ma)
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p2 = p(i2, ma)
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h1 = h(1, ma)
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h2 = h(2, ma)
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hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
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if(ma == 1) then
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mat(:, putj, puti) = mat(:, putj, puti) + coefs(:) * hij
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else
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mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
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end if
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end do
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else
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h1 = h(1,1)
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h2 = h(1,2)
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do j = 1,2
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putj = p(j, 2)
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p2 = p(turn2(j), 2)
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do i = 1,2
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puti = p(i, 1)
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if(banned(puti,putj,bant)) cycle
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p1 = p(turn2(i), 1)
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hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2,N_int)
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mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
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end do
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end do
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end if
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else
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if(tip == 0) then
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h1 = h(1, ma)
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h2 = h(2, ma)
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do i=1,3
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puti = p(i, ma)
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do j=i+1,4
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putj = p(j, ma)
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if(banned(puti,putj,1)) cycle
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i1 = turn2d(1, i, j)
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i2 = turn2d(2, i, j)
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p1 = p(i1, ma)
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p2 = p(i2, ma)
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hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2,N_int)
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mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
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end do
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end do
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else if(tip == 3) then
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h1 = h(1, mi)
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h2 = h(1, ma)
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p1 = p(1, mi)
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do i=1,3
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puti = p(turn3(1,i), ma)
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putj = p(turn3(2,i), ma)
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if(banned(puti,putj,1)) cycle
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p2 = p(i, ma)
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hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2,N_int)
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mat(:, min(puti, putj), max(puti, putj)) = mat(:, min(puti, putj), max(puti, putj)) + coefs(:) * hij
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end do
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else ! tip == 4
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puti = p(1, sp)
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putj = p(2, sp)
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if(.not. banned(puti,putj,1)) then
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p1 = p(1, mi)
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p2 = p(2, mi)
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h1 = h(1, mi)
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h2 = h(2, mi)
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hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2,N_int)
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mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
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end if
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end if
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end if
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end
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