diff --git a/src/ao_two_e_ints/cholesky.irp.f b/src/ao_two_e_ints/cholesky.irp.f index eb2f092a..d15ebdc3 100644 --- a/src/ao_two_e_ints/cholesky.irp.f +++ b/src/ao_two_e_ints/cholesky.irp.f @@ -469,7 +469,7 @@ END_PROVIDER !$OMP PARALLEL DO PRIVATE(k,j) do k=1,rank do j=1,ao_num - cholesky_ao(1:ao_num,j,rank-k+1) = L((j-1_8)*ao_num+1_8:1_8*j*ao_num,rank-k+1) + cholesky_ao(1:ao_num,j,k) = L((j-1_8)*ao_num+1_8:1_8*j*ao_num,rank-k+1) enddo enddo !$OMP END PARALLEL DO diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index af7420c8..99bc7013 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -1478,17 +1478,19 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) integer, parameter :: bant=1 - double precision, allocatable :: hij_cache1(:), hij_cache2(:) - allocate (hij_cache1(mo_num),hij_cache2(mo_num)) + double precision, allocatable :: hij_cache(:,:) PROVIDE mo_integrals_threshold + allocate(hij_cache(mo_num,mo_num)) + if(sp == 3) then ! AB + h1 = p(1,1) h2 = p(1,2) + call get_mo_two_e_integrals_ij(h2,h1,mo_num,hij_cache,mo_integrals_map) do p1=1, mo_num if(bannedOrb(p1, 1)) cycle - call get_mo_two_e_integrals(p1,h2,h1,mo_num,hij_cache1,mo_integrals_map) do p2=1, mo_num if(bannedOrb(p2,2)) cycle if(banned(p1, p2, bant)) cycle ! rentable? @@ -1497,7 +1499,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) call i_h_j(gen, det, N_int, hij) else phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int) - hij = hij_cache1(p2) * phase + hij = hij_cache(p2,p1) * phase end if if (dabs(hij) < mo_integrals_threshold) cycle !DIR$ LOOP COUNT AVG(4) @@ -1508,12 +1510,12 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) end do else ! AA BB + p1 = p(1,sp) p2 = p(2,sp) + call get_mo_two_e_integrals_ij(p2,p1,mo_num,hij_cache,mo_integrals_map) do puti=1, mo_num if (bannedOrb(puti, sp)) cycle - call get_mo_two_e_integrals(puti,p2,p1,mo_num,hij_cache1,mo_integrals_map) - call get_mo_two_e_integrals(puti,p1,p2,mo_num,hij_cache2,mo_integrals_map) do putj=puti+1, mo_num if(bannedOrb(putj, sp)) cycle if(banned(puti, putj, bant)) cycle ! rentable? @@ -1522,7 +1524,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) call i_h_j(gen, det, N_int, hij) if (dabs(hij) < mo_integrals_threshold) cycle else - hij = hij_cache1(putj) - hij_cache2(putj) + hij = hij_cache(putj,puti) - hij_cache(puti,putj) if (dabs(hij) < mo_integrals_threshold) cycle hij = hij * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int) end if @@ -1532,9 +1534,11 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) enddo end do end do + end if - deallocate(hij_cache1,hij_cache2) + deallocate(hij_cache) + end diff --git a/src/determinants/spindeterminants.irp.f b/src/determinants/spindeterminants.irp.f index 01979c02..2f497bd7 100644 --- a/src/determinants/spindeterminants.irp.f +++ b/src/determinants/spindeterminants.irp.f @@ -197,7 +197,9 @@ integer function get_index_in_psi_det_alpha_unique(key,Nint) enddo i += 1 - ASSERT (i <= N_det_alpha_unique) + if (i> N_det_alpha_unique) then + call qp_bug(irp_here, i, 'i> N_det_alpha_unique') + endif !DIR$ FORCEINLINE do while (spin_det_search_key(psi_det_alpha_unique(1,i),Nint) == det_ref) @@ -219,12 +221,15 @@ integer function get_index_in_psi_det_alpha_unique(key,Nint) endif i += 1 if (i > N_det_alpha_unique) then - ASSERT (get_index_in_psi_det_alpha_unique > 0) - return + exit endif enddo + if (get_index_in_psi_det_alpha_unique <= 0) then + call qp_bug(irp_here, get_index_in_psi_det_alpha_unique, 'get_index_in_psi_det_alpha_unique <= 0') + endif + end integer function get_index_in_psi_det_beta_unique(key,Nint) @@ -277,7 +282,9 @@ integer function get_index_in_psi_det_beta_unique(key,Nint) enddo i += 1 - ASSERT (i <= N_det_beta_unique) + if (i > N_det_beta_unique) then + call qp_bug(irp_here, i, 'i> N_det_beta_unique') + endif !DIR$ FORCEINLINE do while (spin_det_search_key(psi_det_beta_unique(1,i),Nint) == det_ref) @@ -299,12 +306,15 @@ integer function get_index_in_psi_det_beta_unique(key,Nint) endif i += 1 if (i > N_det_beta_unique) then - ASSERT (get_index_in_psi_det_beta_unique > 0) - return + exit endif enddo + if (get_index_in_psi_det_beta_unique <= 0) then + call qp_bug(irp_here, i, 'get_index_in_psi_det_beta_unique <= 0') + endif + end diff --git a/src/mo_two_e_ints/EZFIO.cfg b/src/mo_two_e_ints/EZFIO.cfg index da9d8fc9..f26bfb61 100644 --- a/src/mo_two_e_ints/EZFIO.cfg +++ b/src/mo_two_e_ints/EZFIO.cfg @@ -29,4 +29,10 @@ doc: Read/Write MO integrals with the long range interaction from/to disk [ W interface: ezfio,provider,ocaml default: None +[mo_cholesky_double] +type: logical +doc: Use double precision to build integrals from Cholesky vectors +interface: ezfio,provider,ocaml +default: True + diff --git a/src/mo_two_e_ints/cholesky.irp.f b/src/mo_two_e_ints/cholesky.irp.f index 835110de..062e52e2 100644 --- a/src/mo_two_e_ints/cholesky.irp.f +++ b/src/mo_two_e_ints/cholesky.irp.f @@ -175,9 +175,9 @@ BEGIN_PROVIDER [ real, cholesky_mo_transp_sp, (cholesky_mo_num, mo_num, mo_num) integer :: i,j,k !$OMP PARALLEL DO PRIVATE(k) - do k=1,cholesky_mo_num - do j=1,mo_num - do i=1,mo_num + do j=1,mo_num + do i=1,mo_num + do k=1,cholesky_mo_num cholesky_mo_transp_sp(k,i,j) = cholesky_mo_transp(k,i,j) enddo enddo diff --git a/src/mo_two_e_ints/map_integrals.irp.f b/src/mo_two_e_ints/map_integrals.irp.f index 5a005d7b..bc83fbdd 100644 --- a/src/mo_two_e_ints/map_integrals.irp.f +++ b/src/mo_two_e_ints/map_integrals.irp.f @@ -9,15 +9,6 @@ BEGIN_PROVIDER [ logical, all_mo_integrals ] PROVIDE mo_two_e_integrals_in_map mo_integrals_cache mo_two_e_integrals_jj_exchange mo_two_e_integrals_jj_anti mo_two_e_integrals_jj big_array_exchange_integrals big_array_coulomb_integrals mo_one_e_integrals END_PROVIDER -BEGIN_PROVIDER [ logical, mo_cholesky_double ] - implicit none - BEGIN_DOC -! If true, use double precision to compute integrals from cholesky vectors - END_DOC - mo_cholesky_double = .True. -END_PROVIDER - - !! MO Map !! ====== @@ -193,13 +184,14 @@ double precision function get_two_e_integral(i,j,k,l,map) if (mo_cholesky_double) then get_two_e_integral = ddot(cholesky_mo_num, cholesky_mo_transp(1,i,k), 1, cholesky_mo_transp(1,j,l), 1) else - get_two_e_integral = 0.d0 - do isplit=1,4 - get_two_e_integral = get_two_e_integral + & - sdot(cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), & - cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),i,k), 1, & - cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),j,l), 1) - enddo + get_two_e_integral = sdot(cholesky_mo_num, cholesky_mo_transp_sp(1,i,k), 1, cholesky_mo_transp_sp(1,j,l), 1) +! get_two_e_integral = 0.d0 +! do isplit=1,4 +! get_two_e_integral = get_two_e_integral + & +! sdot(cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), & +! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),i,k), 1, & +! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),j,l), 1) +! enddo endif else @@ -244,7 +236,7 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map) ii = ior(ii, j-mo_integrals_cache_min) if (do_mo_cholesky.and. .not.mo_cholesky_double) then - allocate(out_val_sp(sze)) + allocate(out_val_sp(mo_num)) endif if (iand(ii, -mo_integrals_cache_size) == 0) then @@ -261,16 +253,27 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map) cholesky_mo_transp(1,j,l), 1, 0.d0, & out_val, 1) else - integer :: isplit - out_val = 0.d0 - do isplit=1,4 - call sgemv('T', cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), & - mo_integrals_cache_min-1, 1., & - cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,k), cholesky_mo_num, & - cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),j,l), 1, 0., & - out_val_sp, 1) - out_val(1:mo_integrals_cache_min-1) += out_val_sp(1:mo_integrals_cache_min-1) - enddo + call sgemv('T', cholesky_mo_num, mo_integrals_cache_min-1, 1., & + cholesky_mo_transp_sp(1,1,k), cholesky_mo_num, & + cholesky_mo_transp_sp(1,j,l), 1, 0., & + out_val_sp, 1) + out_val(1:mo_integrals_cache_min-1) = out_val_sp(1:mo_integrals_cache_min-1) +! integer :: isplit +! isplit=1 +! call sgemv('T', cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), & +! mo_integrals_cache_min-1, 1., & +! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,k), cholesky_mo_num, & +! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),j,l), 1, 0., & +! out_val_sp, 1) +! out_val(1:mo_integrals_cache_min-1) = out_val_sp(1:mo_integrals_cache_min-1) +! do isplit=2,4 +! call sgemv('T', cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), & +! mo_integrals_cache_min-1, 1., & +! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,k), cholesky_mo_num, & +! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),j,l), 1, 0., & +! out_val_sp, 1) +! out_val(1:mo_integrals_cache_min-1) += out_val_sp(1:mo_integrals_cache_min-1) +! enddo endif else @@ -312,15 +315,26 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map) cholesky_mo_transp(1,j,l), 1, 0.d0, & out_val(mo_integrals_cache_max+1), 1) else - out_val = 0.d0 - do isplit=1,4 - call sgemv('T', cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), & - mo_num-mo_integrals_cache_max, 1., & - cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),mo_integrals_cache_max+1,k), cholesky_mo_num, & - cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),j,l), 1, 0., & - out_val_sp(mo_integrals_cache_max+1), 1) - out_val(mo_integrals_cache_max+1:sze) += out_val_sp(mo_integrals_cache_max+1:sze) - enddo + call sgemv('T', cholesky_mo_num, mo_num-mo_integrals_cache_max, 1., & + cholesky_mo_transp_sp(1,mo_integrals_cache_max+1,k), cholesky_mo_num, & + cholesky_mo_transp_sp(1,j,l), 1, 0., & + out_val_sp(mo_integrals_cache_max+1), 1) + out_val(mo_integrals_cache_max+1:sze) = out_val_sp(mo_integrals_cache_max+1:sze) +! isplit=1 +! call sgemv('T', cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), & +! mo_num-mo_integrals_cache_max, 1., & +! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),mo_integrals_cache_max+1,k), cholesky_mo_num, & +! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),j,l), 1, 0., & +! out_val_sp(mo_integrals_cache_max+1), 1) +! out_val(mo_integrals_cache_max+1:sze) = out_val_sp(mo_integrals_cache_max+1:sze) +! do isplit=2,4 +! call sgemv('T', cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), & +! mo_num-mo_integrals_cache_max, 1., & +! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),mo_integrals_cache_max+1,k), cholesky_mo_num, & +! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),j,l), 1, 0., & +! out_val_sp(mo_integrals_cache_max+1), 1) +! out_val(mo_integrals_cache_max+1:sze) += out_val_sp(mo_integrals_cache_max+1:sze) +! enddo endif else @@ -360,15 +374,26 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map) cholesky_mo_transp(1,j,l), 1, 0.d0, & out_val, 1) else - out_val = 0.d0 - do isplit=1,4 - call sgemv('T', cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), & - sze, 1., & - cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,k), cholesky_mo_num, & - cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),j,l), 1, 0., & - out_val_sp, 1) - out_val(1:sze) += out_val_sp(1:sze) - enddo + call sgemv('T', cholesky_mo_num, sze, 1., & + cholesky_mo_transp_sp(1,1,k), cholesky_mo_num, & + cholesky_mo_transp_sp(1,j,l), 1, 0., & + out_val_sp, 1) + out_val(1:sze) = out_val_sp(1:sze) +! isplit=1 +! call sgemv('T', cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), & +! sze, 1., & +! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,k), cholesky_mo_num, & +! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),j,l), 1, 0., & +! out_val_sp, 1) +! out_val(1:sze) = out_val_sp(1:sze) +! do isplit=2,4 +! call sgemv('T', cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), & +! sze, 1., & +! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,k), cholesky_mo_num, & +! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),j,l), 1, 0., & +! out_val_sp, 1) +! out_val(1:sze) += out_val_sp(1:sze) +! enddo endif else @@ -442,16 +467,43 @@ subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map) double precision, intent(out) :: out_array(sze,sze) type(map_type), intent(inout) :: map integer :: j - real(integral_kind), allocatable :: tmp_val(:) if ( (mo_integrals_cache_min>1).or.(mo_integrals_cache_max= 20250211) then rc = trexio_write_ao_normalization(f(1), ao_coef_normalization_factor) - print *, ao_coef_normalization_factor(:) else integer :: pow0(3), powA(3), nz double precision :: normA, norm0, C_A(3), overlap_x, overlap_z, overlap_y, c diff --git a/src/utils/bug.irp.f b/src/utils/bug.irp.f new file mode 100644 index 00000000..0e2ad551 --- /dev/null +++ b/src/utils/bug.irp.f @@ -0,0 +1,23 @@ +subroutine qp_bug(from, code, message) + implicit none + BEGIN_DOC +! This routine prints a bug report + END_DOC + character*(*) :: from + integer :: code + character*(*) :: message + + print *, '' + print *, '=======================' + print *, 'Bug in Quantum Package!' + print *, '=======================' + print *, '' + print *, ' from: ', trim(from) + print *, ' code: ', code + print *, ' info: ', trim(message) + print *, '' + print *, 'Please report this bug at https://github.com/QuantumPackage/qp2/issues' + print *, 'with your output file attached.' + print *, '' + stop -1 +end subroutine qp_bug