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Fixed bug in singles
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@ -740,6 +740,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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! call occ_pattern_of_det(det,occ,N_int)
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! call occ_pattern_to_dets_size(occ,n,elec_alpha_num,N_int)
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do istate=1,N_states
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delta_E = E0(istate) - Hii + E_shift
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alpha_h_psi = mat(istate, p1, p2)
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@ -1030,7 +1031,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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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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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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@ -1113,8 +1114,10 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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call get_mo_two_e_integrals(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map)
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putj = p1
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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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if(.not.(banned(putj,puti,bant).or.lbanned(puti,mi))) then
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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) then
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hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
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@ -1123,11 +1126,9 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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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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putj = p2
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do puti=1,mo_num
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if(.not.(banned(putj,puti,bant)).or.(lbanned(puti,mi))) then
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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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if (hij /= 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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@ -1190,8 +1191,9 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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call get_mo_two_e_integrals(hfix,p2,pfix,mo_num,hij_cache(1,2),mo_integrals_map)
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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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if(lbanned(puti,ma)) cycle
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hij = hij_cache(puti,1)
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if (hij /= 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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@ -1200,12 +1202,9 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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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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putj = p1
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do puti=1,mo_num
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putj = p1
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if(.not. banned(puti,putj,1)) then
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if(lbanned(puti,ma)) cycle
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hij = hij_cache(puti,2)
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if (hij /= 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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@ -1234,12 +1233,11 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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do i1=1,p(0,s1)
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ib = 1
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p1 = p(i1,s1)
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if(s1 == s2) ib = i1+1
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if(bannedOrb(p1, s1)) cycle
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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(p2, s2) .or. banned(p1, p2, 1)) cycle
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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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@ -145,7 +145,6 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
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type(map_type), intent(inout) :: map
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integer :: i
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double precision, external :: get_two_e_integral
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PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
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integer :: ii, ii0
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integer*8 :: ii_8, ii0_8
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@ -154,6 +153,12 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
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integer(key_kind) :: p,q,r,s,i2
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PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
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!TODO
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do i=1,sze
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out_val(i) = get_two_e_integral(i,j,k,l,map)
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enddo
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return
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ii0 = l-mo_integrals_cache_min
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ii0 = ior(ii0, k-mo_integrals_cache_min)
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ii0 = ior(ii0, j-mo_integrals_cache_min)
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