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https://github.com/LCPQ/quantum_package
synced 2025-01-03 18:16:12 +01:00
Corrected for use with new irpf90
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@ -42,7 +42,7 @@ subroutine assert(cond, msg)
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print *, "assert fail: "//msg
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stop
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end if
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end subroutine
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end
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subroutine get_mask_phase(det, phasemask)
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@ -64,7 +64,7 @@ subroutine get_mask_phase(det, phasemask)
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end do
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end do
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end do
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end subroutine
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end
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subroutine select_connected(i_generator,E0,pt2,b,subset)
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@ -92,7 +92,7 @@ subroutine select_connected(i_generator,E0,pt2,b,subset)
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enddo
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call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b,subset)
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enddo
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end subroutine
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end
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double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2)
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@ -111,7 +111,7 @@ double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2)
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if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1_1
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get_phase_bi = res(iand(np,1_1))
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end subroutine
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end
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@ -170,7 +170,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
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vect(:, puti) += hij * coefs
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end if
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end if
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end subroutine
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end
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@ -233,7 +233,7 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
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call apply_particle(mask, sp, p1, det, ok, N_int)
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call i_h_j(gen, det, N_int, hij)
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vect(:, p1) += hij * coefs
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end subroutine
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end
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subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
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@ -259,7 +259,7 @@ subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
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call i_h_j(gen, det, N_int, hij)
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vect(:, i) += hij * coefs
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end do
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end subroutine
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end
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subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf,subset)
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use bitmasks
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@ -471,7 +471,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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enddo
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enddo
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enddo
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end subroutine
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end
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@ -537,7 +537,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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end if
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end do
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end do
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end subroutine
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end
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subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting)
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@ -612,7 +612,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
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end if
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end if
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end do
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end subroutine
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end
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subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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@ -730,7 +730,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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end if
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end if
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end if
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end subroutine
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end
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subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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@ -897,7 +897,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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mat(:, p1, p2) += coefs * hij
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end do
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end do
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end subroutine
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end
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@ -959,7 +959,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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end do
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end do
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end if
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end subroutine
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end
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subroutine past_d1(bannedOrb, p)
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@ -975,7 +975,7 @@ subroutine past_d1(bannedOrb, p)
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bannedOrb(p(i, s), s) = .true.
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end do
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end do
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end subroutine
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end
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subroutine past_d2(banned, p, sp)
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@ -1000,7 +1000,7 @@ subroutine past_d2(banned, p, sp)
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end do
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end do
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end if
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end subroutine
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end
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@ -1045,5 +1045,5 @@ subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
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call bitstring_to_list(myMask(1,2), list(na+1), nb, N_int)
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banned(list(1), list(2)) = .true.
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end do genl
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end subroutine
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end
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@ -156,7 +156,7 @@ BEGIN_TEMPLATE
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iorder(i) = i0
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enddo
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end subroutine heap_$Xsort$big
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end subroutine heap_$Xsort_big
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subroutine $Xsort(x,iorder,isize)
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implicit none
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@ -248,7 +248,7 @@ BEGIN_TEMPLATE
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iorder(j+1_8) = i0
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enddo
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end subroutine insertion_$Xsort
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end subroutine insertion_$Xsort_big
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subroutine $Xset_order_big(x,iorder,isize)
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implicit none
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