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/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 8f3c72d0..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 @@ -261,22 +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 - 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) + 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) - 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 +! 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 @@ -318,15 +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 @@ -366,15 +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 @@ -459,23 +478,30 @@ subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map) cholesky_mo_transp(1,1,l), cholesky_mo_num, 0.d0, & out_array, sze) else - integer :: isplit - double precision, allocatable :: out_array_sp(:,:) + real, allocatable :: out_array_sp(:,:) allocate(out_array_sp(sze,sze)) - call sgemm('T', 'N', mo_num, mo_num, & - cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), 1.d0, & - cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,k), cholesky_mo_num, & - cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,l), cholesky_mo_num, 0.d0, & + call sgemm('T', 'N', mo_num, mo_num, cholesky_mo_num, 1.0, & + cholesky_mo_transp_sp(1,1,k), cholesky_mo_num, & + cholesky_mo_transp_sp(1,1,l), cholesky_mo_num, 0.0, & out_array_sp, sze) out_array(1:sze,1:sze) = out_array_sp(1:sze,1:sze) - do isplit=2,4 - call sgemm('T', 'N', mo_num, mo_num, & - cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), 1.d0, & - cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,k), cholesky_mo_num, & - cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,l), cholesky_mo_num, 0.d0, & - out_array_sp, sze) - out_array(1:sze,1:sze) = out_array(1:sze,1:sze) + out_array_sp(1:sze,1:sze) - enddo +! +! isplit=1 +! call sgemm('T', 'N', mo_num, mo_num, & +! cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), 1., & +! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,k), cholesky_mo_num, & +! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,l), cholesky_mo_num, 0., & +! out_array_sp, sze) +! out_array(1:sze,1:sze) = out_array_sp(1:sze,1:sze) +! integer :: isplit +! do isplit=2,4 +! call sgemm('T', 'N', mo_num, mo_num, & +! cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), 1., & +! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,k), cholesky_mo_num, & +! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,l), cholesky_mo_num, 0., & +! out_array_sp, sze) +! out_array(1:sze,1:sze) = out_array(1:sze,1:sze) + out_array_sp(1:sze,1:sze) +! enddo deallocate(out_array_sp) endif @@ -631,12 +657,13 @@ subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map) integer :: isplit do i=1,mo_integrals_cache_min-1 - out_val(i) = 0.d0 - do isplit=1,4 - out_val(i) += 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),i,l), 1) - enddo + out_val(i) = sdot(cholesky_mo_num, cholesky_mo_transp_sp(1,i,k), 1, cholesky_mo_transp_sp(1,i,l), 1) +! out_val(i) = 0.d0 +! do isplit=1,4 +! out_val(i) += 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),i,l), 1) +! enddo enddo do i=mo_integrals_cache_min,mo_integrals_cache_max @@ -644,12 +671,13 @@ subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map) enddo do i=mo_integrals_cache_max, sze - out_val(i) = 0.d0 - do isplit=1,4 - out_val(i) += 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),i,l), 1) - enddo + out_val(i) = sdot(cholesky_mo_num, cholesky_mo_transp_sp(1,i,k), 1, cholesky_mo_transp_sp(1,i,l), 1) +! out_val(i) = 0.d0 +! do isplit=1,4 +! out_val(i) += 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),i,l), 1) +! enddo enddo endif @@ -663,12 +691,13 @@ subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map) enddo else do i=1,sze - out_val(i) = 0.d0 - do isplit=1,4 - out_val(i) += 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),i,l), 1) - enddo + out_val(i) = sdot(cholesky_mo_num, cholesky_mo_transp_sp(1,i,k), 1, cholesky_mo_transp_sp(1,i,l), 1) +! out_val(i) = 0.d0 +! do isplit=1,4 +! out_val(i) += 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),i,l), 1) +! enddo enddo endif