diff --git a/RELEASE_NOTES.org b/RELEASE_NOTES.org index 3bd02898..a0e6d104 100644 --- a/RELEASE_NOTES.org +++ b/RELEASE_NOTES.org @@ -10,7 +10,8 @@ - Added many types of integrals - Accelerated four-index transformation - Added transcorrelated SCF - - Added transcorrelated CIPSI + - Added bi-orthonormal transcorrelated CIPSI + - Added Cholesky decomposition of AO integrals - Added CCSD and CCSD(T) - Added MO localization - Changed coupling parameters for ROHF @@ -20,7 +21,7 @@ - Removed cryptokit dependency in OCaml - Using now standard convention in RDM - Added molecular properties - - [ ] Added GTOs with complex exponent + - Added GTOs with complex exponent *** TODO: take from dev - Updated version of f77-zmq diff --git a/config/ifort_2021_debug.cfg b/config/ifort_2021_debug.cfg new file mode 100644 index 00000000..d70b1465 --- /dev/null +++ b/config/ifort_2021_debug.cfg @@ -0,0 +1,66 @@ +# Common flags +############## +# +# -mkl=[parallel|sequential] : Use the MKL library +# --ninja : Allow the utilisation of ninja. It is mandatory ! +# --align=32 : Align all provided arrays on a 32-byte boundary +# +[COMMON] +FC : ifort -fpic +LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps +IRPF90 : irpf90 +IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL + +# Global options +################ +# +# 1 : Activate +# 0 : Deactivate +# +[OPTION] +MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below +CACHE : 0 ; Enable cache_compile.py +OPENMP : 1 ; Append OpenMP flags + +# Optimization flags +#################### +# +# -xHost : Compile a binary optimized for the current architecture +# -O2 : O3 not better than O2. +# -ip : Inter-procedural optimizations +# -ftz : Flushes denormal results to zero +# +[OPT] +FC : -traceback +FCFLAGS : -msse4.2 -O2 -ip -ftz -g + + +# Profiling flags +################# +# +[PROFILE] +FC : -p -g +FCFLAGS : -msse4.2 -O2 -ip -ftz + + +# Debugging flags +################# +# +# -traceback : Activate backtrace on runtime +# -fpe0 : All floating point exaceptions +# -C : Checks uninitialized variables, array subscripts, etc... +# -g : Extra debugging information +# -msse4.2 : Valgrind needs a very simple x86 executable +# +[DEBUG] +FC : -g -traceback +FCFLAGS : -msse4.2 -check all -debug all -fpe-all=0 -implicitnone + + +# OpenMP flags +################# +# +[OPENMP] +FC : -qopenmp +IRPF90_FLAGS : --openmp + diff --git a/etc/qp.rc b/etc/qp.rc index 9eec4570..d316faf5 100644 --- a/etc/qp.rc +++ b/etc/qp.rc @@ -188,7 +188,18 @@ _qp_Complete() ;; esac;; set_file) - COMPREPLY=( $(compgen -W "$(for i in */ $(find . -name ezfio | sed 's/ezfio$/.version/') ; do [[ -f $i ]] && echo ${i%/.version} ; done)" -- ${cur} ) ) + # Array to store directory names + dirs="" + + # Find directories containing "ezfio/.version" file recursively + for i in $(find . -name ezfio | sed 's/ezfio$/.version/') + do + dir_name=${i%/.version} # Remove the ".version" suffix + dir_name=${dir_name#./} # Remove the leading "./" + dirs+="./$dir_name " + done + + COMPREPLY=( $(compgen -W "$dirs" -- ${cur} ) ) return 0 ;; plugins) diff --git a/src/ao_two_e_ints/EZFIO.cfg b/src/ao_two_e_ints/EZFIO.cfg index 9f523fca..9c017813 100644 --- a/src/ao_two_e_ints/EZFIO.cfg +++ b/src/ao_two_e_ints/EZFIO.cfg @@ -4,6 +4,12 @@ doc: Read/Write |AO| integrals from/to disk [ Write | Read | None ] interface: ezfio,provider,ocaml default: None +[io_ao_cholesky] +type: Disk_access +doc: Read/Write |AO| integrals from/to disk [ Write | Read | None ] +interface: ezfio,provider,ocaml +default: None + [ao_integrals_threshold] type: Threshold doc: If | (pq|rs) | < `ao_integrals_threshold` then (pq|rs) is zero diff --git a/src/ao_two_e_ints/cholesky.irp.f b/src/ao_two_e_ints/cholesky.irp.f index 77eb6ddc..175ccf6e 100644 --- a/src/ao_two_e_ints/cholesky.irp.f +++ b/src/ao_two_e_ints/cholesky.irp.f @@ -1,121 +1,3 @@ -BEGIN_PROVIDER [ integer, cholesky_ao_num_guess ] - implicit none - BEGIN_DOC - ! Number of Cholesky vectors in AO basis - END_DOC - - cholesky_ao_num_guess = ao_num*ao_num -END_PROVIDER - - BEGIN_PROVIDER [ integer, cholesky_ao_num ] -&BEGIN_PROVIDER [ double precision, cholesky_ao, (ao_num, ao_num, cholesky_ao_num_guess) ] - use mmap_module - implicit none - BEGIN_DOC - ! Cholesky vectors in AO basis: (ik|a): - ! = (ik|jl) = sum_a (ik|a).(a|jl) - END_DOC - - type(c_ptr) :: ptr - integer :: fd, i,j,k,l,m,rank - double precision, pointer :: ao_integrals(:,:,:,:) - double precision, external :: ao_two_e_integral - - ! Store AO integrals in a memory mapped file - call mmap(trim(ezfio_work_dir)//'ao_integrals', & - (/ int(ao_num,8), int(ao_num,8), int(ao_num,8), int(ao_num,8) /), & - 8, fd, .False., ptr) - call c_f_pointer(ptr, ao_integrals, (/ao_num, ao_num, ao_num, ao_num/)) - - print*, 'Providing the AO integrals (Cholesky)' - call wall_time(wall_1) - call cpu_time(cpu_1) - - ao_integrals = 0.d0 - - double precision :: integral, cpu_1, cpu_2, wall_1, wall_2 - logical, external :: ao_two_e_integral_zero - double precision, external :: get_ao_two_e_integral - - if (read_ao_two_e_integrals) then - PROVIDE ao_two_e_integrals_in_map - - !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l, integral, wall_2) - do m=0,9 - do l=1+m,ao_num,10 - !$OMP DO SCHEDULE(dynamic) - do j=1,ao_num - do k=1,ao_num - do i=1,ao_num - if (ao_two_e_integral_zero(i,j,k,l)) cycle - integral = get_ao_two_e_integral(i,j,k,l, ao_integrals_map) - ao_integrals(i,k,j,l) = integral - enddo - enddo - enddo - !$OMP END DO NOWAIT - enddo - !$OMP MASTER - call wall_time(wall_2) - print '(I10,'' % in'', 4X, F10.2, '' s.'')', (m+1) * 10, wall_2-wall_1 - !$OMP END MASTER - enddo - !$OMP END PARALLEL - - else - - !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l, integral, wall_2) - do m=0,9 - do l=1+m,ao_num,10 - !$OMP DO SCHEDULE(dynamic) - do j=1,l - do k=1,ao_num - do i=1,min(k,j) - if (ao_two_e_integral_zero(i,j,k,l)) cycle - integral = ao_two_e_integral(i,k,j,l) - ao_integrals(i,k,j,l) = integral - ao_integrals(k,i,j,l) = integral - ao_integrals(i,k,l,j) = integral - ao_integrals(k,i,l,j) = integral - ao_integrals(j,l,i,k) = integral - ao_integrals(j,l,k,i) = integral - ao_integrals(l,j,i,k) = integral - ao_integrals(l,j,k,i) = integral - enddo - enddo - enddo - !$OMP END DO NOWAIT - enddo - !$OMP MASTER - call wall_time(wall_2) - print '(I10,'' % in'', 4X, F10.2, '' s.'')', (m+1) * 10, wall_2-wall_1 - !$OMP END MASTER - enddo - !$OMP END PARALLEL - - call wall_time(wall_2) - call cpu_time(cpu_2) - print*, 'AO integrals provided:' - print*, ' cpu time :',cpu_2 - cpu_1, 's' - print*, ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )' - - endif - - ! Call Lapack - cholesky_ao_num = cholesky_ao_num_guess - call pivoted_cholesky(ao_integrals, cholesky_ao_num, ao_cholesky_threshold, ao_num*ao_num, cholesky_ao) - print *, 'Rank: ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)' - - ! Remove mmap - double precision, external :: getUnitAndOpen - call munmap( & - (/ int(ao_num,8), int(ao_num,8), int(ao_num,8), int(ao_num,8) /), & - 8, fd, ptr) - open(unit=99,file=trim(ezfio_work_dir)//'ao_integrals') - close(99, status='delete') - -END_PROVIDER - BEGIN_PROVIDER [ double precision, cholesky_ao_transp, (cholesky_ao_num, ao_num, ao_num) ] implicit none BEGIN_DOC @@ -131,3 +13,397 @@ BEGIN_PROVIDER [ double precision, cholesky_ao_transp, (cholesky_ao_num, ao_num, enddo END_PROVIDER + + BEGIN_PROVIDER [ integer, cholesky_ao_num ] +&BEGIN_PROVIDER [ double precision, cholesky_ao, (ao_num, ao_num, 1) ] + implicit none + BEGIN_DOC + ! Cholesky vectors in AO basis: (ik|a): + ! = (ik|jl) = sum_a (ik|a).(a|jl) + ! + ! Last dimension of cholesky_ao is cholesky_ao_num + END_DOC + + integer :: rank, ndim + double precision :: tau + double precision, pointer :: L(:,:), L_old(:,:) + + + double precision :: s + double precision, parameter :: dscale = 1.d0 + + double precision, allocatable :: D(:), Delta(:,:), Ltmp_p(:,:), Ltmp_q(:,:) + integer, allocatable :: Lset(:), Dset(:), addr(:,:) + logical, allocatable :: computed(:) + + integer :: i,j,k,m,p,q, qj, dj, p2, q2 + integer :: N, np, nq + + double precision :: Dmax, Dmin, Qmax, f + double precision, external :: get_ao_two_e_integral + logical, external :: ao_two_e_integral_zero + + double precision, external :: ao_two_e_integral + integer :: block_size, iblock, ierr + + double precision :: mem + double precision, external :: memory_of_double, memory_of_int + + integer, external :: getUnitAndOpen + integer :: iunit + + ndim = ao_num*ao_num + deallocate(cholesky_ao) + + if (read_ao_cholesky) then + print *, 'Reading Cholesky vectors from disk...' + iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao', 'R') + read(iunit) rank + allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr) + read(iunit) cholesky_ao + close(iunit) + cholesky_ao_num = rank + + else + + PROVIDE nucl_coord + + if (do_direct_integrals) then + if (ao_two_e_integral(1,1,1,1) < huge(1.d0)) then + ! Trigger providers inside ao_two_e_integral + continue + endif + else + PROVIDE ao_two_e_integrals_in_map + endif + + tau = ao_cholesky_threshold + + mem = 6.d0 * memory_of_double(ndim) + 6.d0 * memory_of_int(ndim) + call check_mem(mem, irp_here) + + call print_memory_usage() + + allocate(L(ndim,1)) + + print *, '' + print *, 'Cholesky decomposition of AO integrals' + print *, '======================================' + print *, '' + print *, '============ =============' + print *, ' Rank Threshold' + print *, '============ =============' + + + rank = 0 + + allocate( D(ndim), Lset(ndim), Dset(ndim) ) + allocate( addr(3,ndim) ) + + ! 1. + k=0 + do j=1,ao_num + do i=1,ao_num + k = k+1 + addr(1,k) = i + addr(2,k) = j + addr(3,k) = (i-1)*ao_num + j + enddo + enddo + + if (do_direct_integrals) then + !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i) SCHEDULE(guided) + do i=1,ndim + D(i) = ao_two_e_integral(addr(1,i), addr(2,i), & + addr(1,i), addr(2,i)) + enddo + !$OMP END PARALLEL DO + else + !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i) SCHEDULE(guided) + do i=1,ndim + D(i) = get_ao_two_e_integral(addr(1,i), addr(1,i), & + addr(2,i), addr(2,i), & + ao_integrals_map) + enddo + !$OMP END PARALLEL DO + endif + + Dmax = maxval(D) + + ! 2. + np=0 + do p=1,ndim + if ( dscale*dscale*Dmax*D(p) > tau*tau ) then + np = np+1 + Lset(np) = p + endif + enddo + + ! 3. + N = 0 + + ! 4. + i = 0 + + ! 5. + do while ( (Dmax > tau).and.(rank < ndim) ) + ! a. + i = i+1 + + s = 0.01d0 + + ! Inrease s until the arrays fit in memory + do while (.True.) + + ! b. + Dmin = max(s*Dmax,tau) + + ! c. + nq=0 + do p=1,np + if ( D(Lset(p)) > Dmin ) then + nq = nq+1 + Dset(nq) = Lset(p) + endif + enddo + + call total_memory(mem) + mem = mem & + + np*memory_of_double(nq) &! Delta(np,nq) + + (rank+nq)* memory_of_double(ndim) &! L(ndim,rank+nq) + + (np+nq)*memory_of_double(block_size) ! Ltmp_p(np,block_size) + Ltmp_q(nq,block_size) + + if (mem > qp_max_mem) then + s = s*2.d0 + else + exit + endif + + if ((s > 1.d0).or.(nq == 0)) then + call print_memory_usage() + print *, 'Not enough memory. Reduce cholesky threshold' + stop -1 + endif + + enddo + + ! d., e. + block_size = max(N,24) + + L_old => L + allocate(L(ndim,rank+nq), stat=ierr) + if (ierr /= 0) then + call print_memory_usage() + print *, irp_here, ': allocation failed : (L(ndim,rank+nq))' + stop -1 + endif + + !$OMP PARALLEL DO PRIVATE(k) + do k=1,rank + L(:,k) = L_old(:,k) + enddo + !$OMP END PARALLEL DO + + deallocate(L_old) + + allocate(Delta(np,nq), stat=ierr) + if (ierr /= 0) then + call print_memory_usage() + print *, irp_here, ': allocation failed : (Delta(np,nq))' + stop -1 + endif + + allocate(Ltmp_p(np,block_size), stat=ierr) + if (ierr /= 0) then + call print_memory_usage() + print *, irp_here, ': allocation failed : (Ltmp_p(np,block_size))' + stop -1 + endif + + allocate(Ltmp_q(nq,block_size), stat=ierr) + if (ierr /= 0) then + call print_memory_usage() + print *, irp_here, ': allocation failed : (Ltmp_q(nq,block_size))' + stop -1 + endif + + + allocate(computed(nq)) + + !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(m,k,p,q,j) + + !$OMP DO + do q=1,nq + Delta(:,q) = 0.d0 + computed(q) = .False. + enddo + !$OMP ENDDO NOWAIT + + !$OMP DO + do k=1,N + do p=1,np + Ltmp_p(p,k) = L(Lset(p),k) + enddo + do q=1,nq + Ltmp_q(q,k) = L(Dset(q),k) + enddo + enddo + !$OMP END DO NOWAIT + + !$OMP BARRIER + !$OMP END PARALLEL + + if (N>0) then + call dgemm('N','T', np, nq, N, -1.d0, & + Ltmp_p, np, Ltmp_q, nq, 1.d0, Delta, np) + endif + + ! f. + Qmax = D(Dset(1)) + do q=1,nq + Qmax = max(Qmax, D(Dset(q))) + enddo + + ! g. + + iblock = 0 + do j=1,nq + + if ( (Qmax <= Dmin).or.(N+j > ndim) ) exit + ! i. + rank = N+j + + if (iblock == block_size) then + call dgemm('N','T',np,nq,block_size,-1.d0, & + Ltmp_p, np, Ltmp_q, nq, 1.d0, Delta, np) + iblock = 0 + endif + + ! ii. + do dj=1,nq + qj = Dset(dj) + if (D(qj) == Qmax) then + exit + endif + enddo + + L(1:ndim, rank) = 0.d0 + + if (.not.computed(dj)) then + m = dj + !$OMP PARALLEL DO PRIVATE(k) SCHEDULE(guided) + do k=np,1,-1 + if (.not.ao_two_e_integral_zero( addr(1,Lset(k)), addr(1,Dset(m)),& + addr(2,Lset(k)), addr(2,Dset(m)) ) ) then + if (do_direct_integrals) then + Delta(k,m) = Delta(k,m) + & + ao_two_e_integral(addr(1,Lset(k)), addr(2,Lset(k)),& + addr(1,Dset(m)), addr(2,Dset(m))) + else + Delta(k,m) = Delta(k,m) + & + get_ao_two_e_integral( addr(1,Lset(k)), addr(1,Dset(m)),& + addr(2,Lset(k)), addr(2,Dset(m)), ao_integrals_map) + endif + endif + enddo + !$OMP END PARALLEL DO + computed(dj) = .True. + endif + + iblock = iblock+1 + do p=1,np + Ltmp_p(p,iblock) = Delta(p,dj) + enddo + + ! iv. + if (iblock > 1) then + call dgemv('N', np, iblock-1, -1.d0, Ltmp_p, np, Ltmp_q(dj,1), nq, 1.d0,& + Ltmp_p(1,iblock), 1) + endif + + ! iii. + f = 1.d0/dsqrt(Qmax) + + !$OMP PARALLEL PRIVATE(m,p,q,k) DEFAULT(shared) + !$OMP DO + do p=1,np + Ltmp_p(p,iblock) = Ltmp_p(p,iblock) * f + L(Lset(p), rank) = Ltmp_p(p,iblock) + D(Lset(p)) = D(Lset(p)) - Ltmp_p(p,iblock) * Ltmp_p(p,iblock) + enddo + !$OMP END DO + + !$OMP DO + do q=1,nq + Ltmp_q(q,iblock) = L(Dset(q), rank) + enddo + !$OMP END DO + + !$OMP END PARALLEL + + Qmax = D(Dset(1)) + do q=1,nq + Qmax = max(Qmax, D(Dset(q))) + enddo + + enddo + + print '(I10, 4X, ES12.3)', rank, Qmax + + deallocate(computed) + deallocate(Delta) + deallocate(Ltmp_p) + deallocate(Ltmp_q) + + ! i. + N = rank + + ! j. + Dmax = D(Lset(1)) + do p=1,np + Dmax = max(Dmax, D(Lset(p))) + enddo + + np=0 + do p=1,ndim + if ( dscale*dscale*Dmax*D(p) > tau*tau ) then + np = np+1 + Lset(np) = p + endif + enddo + + enddo + + allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr) + if (ierr /= 0) then + call print_memory_usage() + print *, irp_here, ': Allocation failed' + stop -1 + endif + !$OMP PARALLEL DO PRIVATE(k) + do k=1,rank + call dcopy(ndim, L(1,k), 1, cholesky_ao(1,1,k), 1) + enddo + !$OMP END PARALLEL DO + deallocate(L) + cholesky_ao_num = rank + + print *, '============ =============' + print *, '' + + if (write_ao_cholesky) then + print *, 'Writing Cholesky vectors to disk...' + iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao', 'W') + write(iunit) rank + write(iunit) cholesky_ao + close(iunit) + call ezfio_set_ao_two_e_ints_io_ao_cholesky('Read') + endif + + endif + + print *, 'Rank : ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)' + print *, '' + +END_PROVIDER + diff --git a/src/ao_two_e_ints/two_e_integrals.irp.f b/src/ao_two_e_ints/two_e_integrals.irp.f index 85ff5bcf..148ebb62 100644 --- a/src/ao_two_e_ints/two_e_integrals.irp.f +++ b/src/ao_two_e_ints/two_e_integrals.irp.f @@ -460,7 +460,7 @@ BEGIN_PROVIDER [ double precision, ao_two_e_integral_schwartz, (ao_num, ao_num) !$OMP PARALLEL DO PRIVATE(i,k) & !$OMP DEFAULT(NONE) & !$OMP SHARED (ao_num,ao_two_e_integral_schwartz) & - !$OMP SCHEDULE(dynamic) + !$OMP SCHEDULE(guided) do i=1,ao_num do k=1,i ao_two_e_integral_schwartz(i,k) = dsqrt(ao_two_e_integral(i,i,k,k)) @@ -951,7 +951,7 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt double precision :: X(0:max_dim) double precision :: Y(0:max_dim) !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X,Y - integer :: nx, ix,iy,ny + integer :: nx, ix,iy,ny,ib ASSERT (a>2) !DIR$ LOOP COUNT(8) @@ -974,8 +974,43 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt enddo ! !DIR$ FORCEINLINE -! call multiply_poly(X,nx,B_10,2,d,nd) - call multiply_poly_c2(X,nx,B_10,d,nd) +! call multiply_poly_c2_inline_2e(X,nx,B_10,d,nd) + if (nx >= 0) then + select case (nx) + case (0) + d(0) = d(0) + B_10(0) * X(0) + d(1) = d(1) + B_10(1) * X(0) + d(2) = d(2) + B_10(2) * X(0) + + case (1) + d(0) = d(0) + B_10(0) * X(0) + d(1) = d(1) + B_10(0) * X(1) + B_10(1) * X(0) + d(2) = d(2) + B_10(1) * X(1) + B_10(2) * X(0) + d(3) = d(3) + B_10(2) * X(1) + + case (2) + d(0) = d(0) + B_10(0) * X(0) + d(1) = d(1) + B_10(0) * X(1) + B_10(1) * X(0) + d(2) = d(2) + B_10(0) * X(2) + B_10(1) * X(1) + B_10(2) * X(0) + d(3) = d(3) + B_10(1) * X(2) + B_10(2) * X(1) + d(4) = d(4) + B_10(2) * X(2) + + case default + d(0) = d(0) + B_10(0) * X(0) + d(1) = d(1) + B_10(0) * X(1) + B_10(1) * X(0) + do ib=2,nx + d(ib) = d(ib) + B_10(0) * X(ib) + B_10(1) * X(ib-1) + B_10(2) * X(ib-2) + enddo + d(nx+1) = d(nx+1) + B_10(1) * X(nx) + B_10(2) * X(nx-1) + d(nx+2) = d(nx+2) + B_10(2) * X(nx) + + end select + + do nd = nx+2,0,-1 + if (d(nd) /= 0.d0) exit + enddo + + endif nx = nd !DIR$ LOOP COUNT(8) @@ -996,9 +1031,47 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt X(ix) *= c enddo endif + ! !DIR$ FORCEINLINE -! call multiply_poly(X,nx,B_00,2,d,nd) - call multiply_poly_c2(X,nx,B_00,d,nd) +! call multiply_poly_c2_inline_2e(X,nx,B_00,d,nd) + if(nx >= 0) then + + select case (nx) + case (0) + d(0) = d(0) + B_00(0) * X(0) + d(1) = d(1) + B_00(1) * X(0) + d(2) = d(2) + B_00(2) * X(0) + + case (1) + d(0) = d(0) + B_00(0) * X(0) + d(1) = d(1) + B_00(0) * X(1) + B_00(1) * X(0) + d(2) = d(2) + B_00(1) * X(1) + B_00(2) * X(0) + d(3) = d(3) + B_00(2) * X(1) + + case (2) + d(0) = d(0) + B_00(0) * X(0) + d(1) = d(1) + B_00(0) * X(1) + B_00(1) * X(0) + d(2) = d(2) + B_00(0) * X(2) + B_00(1) * X(1) + B_00(2) * X(0) + d(3) = d(3) + B_00(1) * X(2) + B_00(2) * X(1) + d(4) = d(4) + B_00(2) * X(2) + + case default + d(0) = d(0) + B_00(0) * X(0) + d(1) = d(1) + B_00(0) * X(1) + B_00(1) * X(0) + do ib=2,nx + d(ib) = d(ib) + B_00(0) * X(ib) + B_00(1) * X(ib-1) + B_00(2) * X(ib-2) + enddo + d(nx+1) = d(nx+1) + B_00(1) * X(nx) + B_00(2) * X(nx-1) + d(nx+2) = d(nx+2) + B_00(2) * X(nx) + + end select + + do nd = nx+2,0,-1 + if (d(nd) /= 0.d0) exit + enddo + + endif + endif ny=0 @@ -1016,8 +1089,45 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt endif ! !DIR$ FORCEINLINE -! call multiply_poly(Y,ny,C_00,2,d,nd) - call multiply_poly_c2(Y,ny,C_00,d,nd) +! call multiply_poly_c2_inline_2e(Y,ny,C_00,d,nd) + if(ny >= 0) then + + select case (ny) + case (0) + d(0) = d(0) + C_00(0) * Y(0) + d(1) = d(1) + C_00(1) * Y(0) + d(2) = d(2) + C_00(2) * Y(0) + + case (1) + d(0) = d(0) + C_00(0) * Y(0) + d(1) = d(1) + C_00(0) * Y(1) + C_00(1) * Y(0) + d(2) = d(2) + C_00(1) * Y(1) + C_00(2) * Y(0) + d(3) = d(3) + C_00(2) * Y(1) + + case (2) + d(0) = d(0) + C_00(0) * Y(0) + d(1) = d(1) + C_00(0) * Y(1) + C_00(1) * Y(0) + d(2) = d(2) + C_00(0) * Y(2) + C_00(1) * Y(1) + C_00(2) * Y(0) + d(3) = d(3) + C_00(1) * Y(2) + C_00(2) * Y(1) + d(4) = d(4) + C_00(2) * Y(2) + + case default + d(0) = d(0) + C_00(0) * Y(0) + d(1) = d(1) + C_00(0) * Y(1) + C_00(1) * Y(0) + do ib=2,ny + d(ib) = d(ib) + C_00(0) * Y(ib) + C_00(1) * Y(ib-1) + C_00(2) * Y(ib-2) + enddo + d(ny+1) = d(ny+1) + C_00(1) * Y(ny) + C_00(2) * Y(ny-1) + d(ny+2) = d(ny+2) + C_00(2) * Y(ny) + + end select + + do nd = ny+2,0,-1 + if (d(nd) /= 0.d0) exit + enddo + + endif + end recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) @@ -1034,7 +1144,7 @@ recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) double precision :: X(0:max_dim) double precision :: Y(0:max_dim) !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X,Y - integer :: nx, ix,iy,ny + integer :: nx, ix,iy,ny,ib if( (c<0).or.(nd<0) )then nd = -1 @@ -1056,8 +1166,44 @@ recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) endif ! !DIR$ FORCEINLINE -! call multiply_poly(X,nx,B_00,2,d,nd) - call multiply_poly_c2(X,nx,B_00,d,nd) +! call multiply_poly_c2_inline_2e(X,nx,B_00,d,nd) + if(nx >= 0) then + + select case (nx) + case (0) + d(0) = d(0) + B_00(0) * X(0) + d(1) = d(1) + B_00(1) * X(0) + d(2) = d(2) + B_00(2) * X(0) + + case (1) + d(0) = d(0) + B_00(0) * X(0) + d(1) = d(1) + B_00(0) * X(1) + B_00(1) * X(0) + d(2) = d(2) + B_00(1) * X(1) + B_00(2) * X(0) + d(3) = d(3) + B_00(2) * X(1) + + case (2) + d(0) = d(0) + B_00(0) * X(0) + d(1) = d(1) + B_00(0) * X(1) + B_00(1) * X(0) + d(2) = d(2) + B_00(0) * X(2) + B_00(1) * X(1) + B_00(2) * X(0) + d(3) = d(3) + B_00(1) * X(2) + B_00(2) * X(1) + d(4) = d(4) + B_00(2) * X(2) + + case default + d(0) = d(0) + B_00(0) * X(0) + d(1) = d(1) + B_00(0) * X(1) + B_00(1) * X(0) + do ib=2,nx + d(ib) = d(ib) + B_00(0) * X(ib) + B_00(1) * X(ib-1) + B_00(2) * X(ib-2) + enddo + d(nx+1) = d(nx+1) + B_00(1) * X(nx) + B_00(2) * X(nx-1) + d(nx+2) = d(nx+2) + B_00(2) * X(nx) + + end select + + do nd = nx+2,0,-1 + if (d(nd) /= 0.d0) exit + enddo + + endif ny=0 @@ -1068,8 +1214,44 @@ recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) call I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in) ! !DIR$ FORCEINLINE -! call multiply_poly(Y,ny,C_00,2,d,nd) - call multiply_poly_c2(Y,ny,C_00,d,nd) +! call multiply_poly_c2_inline_2e(Y,ny,C_00,d,nd) + if(ny >= 0) then + + select case (ny) + case (0) + d(0) = d(0) + C_00(0) * Y(0) + d(1) = d(1) + C_00(1) * Y(0) + d(2) = d(2) + C_00(2) * Y(0) + + case (1) + d(0) = d(0) + C_00(0) * Y(0) + d(1) = d(1) + C_00(0) * Y(1) + C_00(1) * Y(0) + d(2) = d(2) + C_00(1) * Y(1) + C_00(2) * Y(0) + d(3) = d(3) + C_00(2) * Y(1) + + case (2) + d(0) = d(0) + C_00(0) * Y(0) + d(1) = d(1) + C_00(0) * Y(1) + C_00(1) * Y(0) + d(2) = d(2) + C_00(0) * Y(2) + C_00(1) * Y(1) + C_00(2) * Y(0) + d(3) = d(3) + C_00(1) * Y(2) + C_00(2) * Y(1) + d(4) = d(4) + C_00(2) * Y(2) + + case default + d(0) = d(0) + C_00(0) * Y(0) + d(1) = d(1) + C_00(0) * Y(1) + C_00(1) * Y(0) + do ib=2,ny + d(ib) = d(ib) + C_00(0) * Y(ib) + C_00(1) * Y(ib-1) + C_00(2) * Y(ib-2) + enddo + d(ny+1) = d(ny+1) + C_00(1) * Y(ny) + C_00(2) * Y(ny-1) + d(ny+2) = d(ny+2) + C_00(2) * Y(ny) + + end select + + do nd = ny+2,0,-1 + if (d(nd) /= 0.d0) exit + enddo + + endif end @@ -1087,7 +1269,7 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) double precision :: X(0:max_dim) double precision :: Y(0:max_dim) !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X,Y - integer :: nx, ix,iy,ny + integer :: nx, ix,iy,ny,ib !DIR$ LOOP COUNT(8) do ix=0,n_pt_in @@ -1097,8 +1279,44 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) call I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) ! !DIR$ FORCEINLINE -! call multiply_poly(X,nx,B_10,2,d,nd) - call multiply_poly_c2(X,nx,B_10,d,nd) +! call multiply_poly_c2_inline_2e(X,nx,B_10,d,nd) + if(nx >= 0) then + + select case (nx) + case (0) + d(0) = d(0) + B_10(0) * X(0) + d(1) = d(1) + B_10(1) * X(0) + d(2) = d(2) + B_10(2) * X(0) + + case (1) + d(0) = d(0) + B_10(0) * X(0) + d(1) = d(1) + B_10(0) * X(1) + B_10(1) * X(0) + d(2) = d(2) + B_10(1) * X(1) + B_10(2) * X(0) + d(3) = d(3) + B_10(2) * X(1) + + case (2) + d(0) = d(0) + B_10(0) * X(0) + d(1) = d(1) + B_10(0) * X(1) + B_10(1) * X(0) + d(2) = d(2) + B_10(0) * X(2) + B_10(1) * X(1) + B_10(2) * X(0) + d(3) = d(3) + B_10(1) * X(2) + B_10(2) * X(1) + d(4) = d(4) + B_10(2) * X(2) + + case default + d(0) = d(0) + B_10(0) * X(0) + d(1) = d(1) + B_10(0) * X(1) + B_10(1) * X(0) + do ib=2,nx + d(ib) = d(ib) + B_10(0) * X(ib) + B_10(1) * X(ib-1) + B_10(2) * X(ib-2) + enddo + d(nx+1) = d(nx+1) + B_10(1) * X(nx) + B_10(2) * X(nx-1) + d(nx+2) = d(nx+2) + B_10(2) * X(nx) + + end select + + do nd = nx+2,0,-1 + if (d(nd) /= 0.d0) exit + enddo + + endif nx = nd !DIR$ LOOP COUNT(8) @@ -1117,8 +1335,44 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) endif ! !DIR$ FORCEINLINE -! call multiply_poly(X,nx,B_00,2,d,nd) - call multiply_poly_c2(X,nx,B_00,d,nd) +! call multiply_poly_c2_inline_2e(X,nx,B_00,d,nd) + if(nx >= 0) then + + select case (nx) + case (0) + d(0) = d(0) + B_00(0) * X(0) + d(1) = d(1) + B_00(1) * X(0) + d(2) = d(2) + B_00(2) * X(0) + + case (1) + d(0) = d(0) + B_00(0) * X(0) + d(1) = d(1) + B_00(0) * X(1) + B_00(1) * X(0) + d(2) = d(2) + B_00(1) * X(1) + B_00(2) * X(0) + d(3) = d(3) + B_00(2) * X(1) + + case (2) + d(0) = d(0) + B_00(0) * X(0) + d(1) = d(1) + B_00(0) * X(1) + B_00(1) * X(0) + d(2) = d(2) + B_00(0) * X(2) + B_00(1) * X(1) + B_00(2) * X(0) + d(3) = d(3) + B_00(1) * X(2) + B_00(2) * X(1) + d(4) = d(4) + B_00(2) * X(2) + + case default + d(0) = d(0) + B_00(0) * X(0) + d(1) = d(1) + B_00(0) * X(1) + B_00(1) * X(0) + do ib=2,nx + d(ib) = d(ib) + B_00(0) * X(ib) + B_00(1) * X(ib-1) + B_00(2) * X(ib-2) + enddo + d(nx+1) = d(nx+1) + B_00(1) * X(nx) + B_00(2) * X(nx-1) + d(nx+2) = d(nx+2) + B_00(2) * X(nx) + + end select + + do nd = nx+2,0,-1 + if (d(nd) /= 0.d0) exit + enddo + + endif ny=0 !DIR$ LOOP COUNT(8) @@ -1129,8 +1383,45 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) call I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in) ! !DIR$ FORCEINLINE -! call multiply_poly(Y,ny,C_00,2,d,nd) - call multiply_poly_c2(Y,ny,C_00,d,nd) +! call multiply_poly_c2_inline_2e(Y,ny,C_00,d,nd) + if(ny >= 0) then + + select case (ny) + case (0) + d(0) = d(0) + C_00(0) * Y(0) + d(1) = d(1) + C_00(1) * Y(0) + d(2) = d(2) + C_00(2) * Y(0) + + case (1) + d(0) = d(0) + C_00(0) * Y(0) + d(1) = d(1) + C_00(0) * Y(1) + C_00(1) * Y(0) + d(2) = d(2) + C_00(1) * Y(1) + C_00(2) * Y(0) + d(3) = d(3) + C_00(2) * Y(1) + + case (2) + d(0) = d(0) + C_00(0) * Y(0) + d(1) = d(1) + C_00(0) * Y(1) + C_00(1) * Y(0) + d(2) = d(2) + C_00(0) * Y(2) + C_00(1) * Y(1) + C_00(2) * Y(0) + d(3) = d(3) + C_00(1) * Y(2) + C_00(2) * Y(1) + d(4) = d(4) + C_00(2) * Y(2) + + case default + d(0) = d(0) + C_00(0) * Y(0) + d(1) = d(1) + C_00(0) * Y(1) + C_00(1) * Y(0) + do ib=2,ny + d(ib) = d(ib) + C_00(0) * Y(ib) + C_00(1) * Y(ib-1) + C_00(2) * Y(ib-2) + enddo + d(ny+1) = d(ny+1) + C_00(1) * Y(ny) + C_00(2) * Y(ny-1) + d(ny+2) = d(ny+2) + C_00(2) * Y(ny) + + end select + + do nd = ny+2,0,-1 + if (d(nd) /= 0.d0) exit + enddo + + endif + end recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim) @@ -1147,7 +1438,7 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim) integer :: nx, ix,ny double precision :: X(0:max_dim),Y(0:max_dim) !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X, Y - integer :: i + integer :: i, ib select case (c) case (0) @@ -1178,8 +1469,45 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim) Y(2) = D_00(2) ! !DIR$ FORCEINLINE -! call multiply_poly(Y,ny,D_00,2,d,nd) - call multiply_poly_c2(Y,ny,D_00,d,nd) +! call multiply_poly_c2_inline_2e(Y,ny,D_00,d,nd) + if(ny >= 0) then + + select case (ny) + case (0) + d(0) = d(0) + D_00(0) * Y(0) + d(1) = d(1) + D_00(1) * Y(0) + d(2) = d(2) + D_00(2) * Y(0) + + case (1) + d(0) = d(0) + D_00(0) * Y(0) + d(1) = d(1) + D_00(0) * Y(1) + D_00(1) * Y(0) + d(2) = d(2) + D_00(1) * Y(1) + D_00(2) * Y(0) + d(3) = d(3) + D_00(2) * Y(1) + + case (2) + d(0) = d(0) + D_00(0) * Y(0) + d(1) = d(1) + D_00(0) * Y(1) + D_00(1) * Y(0) + d(2) = d(2) + D_00(0) * Y(2) + D_00(1) * Y(1) + D_00(2) * Y(0) + d(3) = d(3) + D_00(1) * Y(2) + D_00(2) * Y(1) + d(4) = d(4) + D_00(2) * Y(2) + + case default + d(0) = d(0) + D_00(0) * Y(0) + d(1) = d(1) + D_00(0) * Y(1) + D_00(1) * Y(0) + do ib=2,ny + d(ib) = d(ib) + D_00(0) * Y(ib) + D_00(1) * Y(ib-1) + D_00(2) * Y(ib-2) + enddo + d(ny+1) = d(ny+1) + D_00(1) * Y(ny) + D_00(2) * Y(ny-1) + d(ny+2) = d(ny+2) + D_00(2) * Y(ny) + + end select + + do nd = ny+2,0,-1 + if (d(nd) /= 0.d0) exit + enddo + + endif + return @@ -1198,8 +1526,44 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim) enddo ! !DIR$ FORCEINLINE -! call multiply_poly(X,nx,B_01,2,d,nd) - call multiply_poly_c2(X,nx,B_01,d,nd) +! call multiply_poly_c2_inline_2e(X,nx,B_01,d,nd) + if(nx >= 0) then + + select case (nx) + case (0) + d(0) = d(0) + B_01(0) * X(0) + d(1) = d(1) + B_01(1) * X(0) + d(2) = d(2) + B_01(2) * X(0) + + case (1) + d(0) = d(0) + B_01(0) * X(0) + d(1) = d(1) + B_01(0) * X(1) + B_01(1) * X(0) + d(2) = d(2) + B_01(1) * X(1) + B_01(2) * X(0) + d(3) = d(3) + B_01(2) * X(1) + + case (2) + d(0) = d(0) + B_01(0) * X(0) + d(1) = d(1) + B_01(0) * X(1) + B_01(1) * X(0) + d(2) = d(2) + B_01(0) * X(2) + B_01(1) * X(1) + B_01(2) * X(0) + d(3) = d(3) + B_01(1) * X(2) + B_01(2) * X(1) + d(4) = d(4) + B_01(2) * X(2) + + case default + d(0) = d(0) + B_01(0) * X(0) + d(1) = d(1) + B_01(0) * X(1) + B_01(1) * X(0) + do ib=2,nx + d(ib) = d(ib) + B_01(0) * X(ib) + B_01(1) * X(ib-1) + B_01(2) * X(ib-2) + enddo + d(nx+1) = d(nx+1) + B_01(1) * X(nx) + B_01(2) * X(nx-1) + d(nx+2) = d(nx+2) + B_01(2) * X(nx) + + end select + + do nd = nx+2,0,-1 + if (d(nd) /= 0.d0) exit + enddo + + endif ny = 0 !DIR$ LOOP COUNT(6) @@ -1209,8 +1573,45 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim) call I_x2_pol_mult(c-1,B_10,B_01,B_00,C_00,D_00,Y,ny,dim) ! !DIR$ FORCEINLINE -! call multiply_poly(Y,ny,D_00,2,d,nd) - call multiply_poly_c2(Y,ny,D_00,d,nd) +! call multiply_poly_c2_inline_2e(Y,ny,D_00,d,nd) + + if(ny >= 0) then + + select case (ny) + case (0) + d(0) = d(0) + D_00(0) * Y(0) + d(1) = d(1) + D_00(1) * Y(0) + d(2) = d(2) + D_00(2) * Y(0) + + case (1) + d(0) = d(0) + D_00(0) * Y(0) + d(1) = d(1) + D_00(0) * Y(1) + D_00(1) * Y(0) + d(2) = d(2) + D_00(1) * Y(1) + D_00(2) * Y(0) + d(3) = d(3) + D_00(2) * Y(1) + + case (2) + d(0) = d(0) + D_00(0) * Y(0) + d(1) = d(1) + D_00(0) * Y(1) + D_00(1) * Y(0) + d(2) = d(2) + D_00(0) * Y(2) + D_00(1) * Y(1) + D_00(2) * Y(0) + d(3) = d(3) + D_00(1) * Y(2) + D_00(2) * Y(1) + d(4) = d(4) + D_00(2) * Y(2) + + case default + d(0) = d(0) + D_00(0) * Y(0) + d(1) = d(1) + D_00(0) * Y(1) + D_00(1) * Y(0) + do ib=2,ny + d(ib) = d(ib) + D_00(0) * Y(ib) + D_00(1) * Y(ib-1) + D_00(2) * Y(ib-2) + enddo + d(ny+1) = d(ny+1) + D_00(1) * Y(ny) + D_00(2) * Y(ny-1) + d(ny+2) = d(ny+2) + D_00(2) * Y(ny) + + end select + + do nd = ny+2,0,-1 + if (d(nd) /= 0.d0) exit + enddo + + endif end select end @@ -1232,7 +1633,8 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value) logical, external :: ao_two_e_integral_zero integer :: i,k - double precision :: ao_two_e_integral,cpu_1,cpu_2, wall_1, wall_2 + double precision, external :: ao_two_e_integral + double precision :: cpu_1,cpu_2, wall_1, wall_2 double precision :: integral, wall_0 double precision :: thr integer :: kk, m, j1, i1 @@ -1299,3 +1701,56 @@ subroutine multiply_poly_local(b,nb,c,nc,d,nd) end +!DIR$ FORCEINLINE +subroutine multiply_poly_c2_inline_2e(b,nb,c,d,nd) + implicit none + BEGIN_DOC + ! Multiply two polynomials + ! D(t) += B(t)*C(t) + END_DOC + + integer, intent(in) :: nb + integer, intent(out) :: nd + double precision, intent(in) :: b(0:nb), c(0:2) + double precision, intent(inout) :: d(0:nb+2) + + integer :: ndtmp + integer :: ib, ic, id, k + if(nb < 0) return !False if nb>=0 + + select case (nb) + case (0) + d(0) = d(0) + c(0) * b(0) + d(1) = d(1) + c(1) * b(0) + d(2) = d(2) + c(2) * b(0) + + case (1) + d(0) = d(0) + c(0) * b(0) + d(1) = d(1) + c(0) * b(1) + c(1) * b(0) + d(2) = d(2) + c(1) * b(1) + c(2) * b(0) + d(3) = d(3) + c(2) * b(1) + + case (2) + d(0) = d(0) + c(0) * b(0) + d(1) = d(1) + c(0) * b(1) + c(1) * b(0) + d(2) = d(2) + c(0) * b(2) + c(1) * b(1) + c(2) * b(0) + d(3) = d(3) + c(1) * b(2) + c(2) * b(1) + d(4) = d(4) + c(2) * b(2) + + case default + d(0) = d(0) + c(0) * b(0) + d(1) = d(1) + c(0) * b(1) + c(1) * b(0) + do ib=2,nb + d(ib) = d(ib) + c(0) * b(ib) + c(1) * b(ib-1) + c(2) * b(ib-2) + enddo + d(nb+1) = d(nb+1) + c(1) * b(nb) + c(2) * b(nb-1) + d(nb+2) = d(nb+2) + c(2) * b(nb) + + end select + + do nd = nb+2,0,-1 + if (d(nd) /= 0.d0) exit + enddo + +end + diff --git a/src/ccsd/ccsd_space_orb_sub.irp.f b/src/ccsd/ccsd_space_orb_sub.irp.f index 40c57188..b48ca7da 100644 --- a/src/ccsd/ccsd_space_orb_sub.irp.f +++ b/src/ccsd/ccsd_space_orb_sub.irp.f @@ -9,7 +9,7 @@ subroutine run_ccsd_space_orb double precision :: uncorr_energy,energy, max_elem, max_r, max_r1, max_r2,ta,tb logical :: not_converged - double precision, allocatable :: t2(:,:,:,:), r2(:,:,:,:), tau(:,:,:,:) + double precision, allocatable :: t2(:,:,:,:), r2(:,:,:,:), tau(:,:,:,:), tau_x(:,:,:,:) double precision, allocatable :: t1(:,:), r1(:,:) double precision, allocatable :: H_oo(:,:), H_vv(:,:), H_vo(:,:) @@ -18,7 +18,12 @@ subroutine run_ccsd_space_orb integer(bit_kind) :: det(N_int,2) integer :: nO, nV, nOa, nVa -! PROVIDE mo_two_e_integrals_in_map + if (do_ao_cholesky) then + PROVIDE cholesky_mo_transp + FREE cholesky_ao + else + PROVIDE mo_two_e_integrals_in_map + endif det = psi_det(:,:,cc_ref) print*,'Reference determinant:' @@ -46,13 +51,39 @@ subroutine run_ccsd_space_orb allocate(t2(nO,nO,nV,nV), r2(nO,nO,nV,nV)) allocate(tau(nO,nO,nV,nV)) + allocate(tau_x(nO,nO,nV,nV)) allocate(t1(nO,nV), r1(nO,nV)) allocate(H_oo(nO,nO), H_vv(nV,nV), H_vo(nV,nO)) if (cc_update_method == 'diis') then - allocate(all_err(nO*nV+nO*nO*nV*nV,cc_diis_depth), all_t(nO*nV+nO*nO*nV*nV,cc_diis_depth)) - all_err = 0d0 - all_t = 0d0 + double precision :: rss, diis_mem, extra_mem + double precision, external :: memory_of_double + diis_mem = 2.d0*memory_of_double(nO*nV)*(1.d0+nO*nV) + call resident_memory(rss) + do while (cc_diis_depth > 1) + if (rss + diis_mem * cc_diis_depth > qp_max_mem) then + cc_diis_depth = cc_diis_depth - 1 + else + exit + endif + end do + if (cc_diis_depth <= 1) then + print *, 'Not enough memory for DIIS' + stop -1 + endif + print *, 'DIIS size ', cc_diis_depth + + allocate(all_err(nO*nV+nO*nO*nV*(nV*1_8),cc_diis_depth), all_t(nO*nV+nO*nO*nV*(nV*1_8),cc_diis_depth)) + !$OMP PARALLEL PRIVATE(i,j) DEFAULT(SHARED) + do j=1,cc_diis_depth + !$OMP DO + do i=1, size(all_err,1) + all_err(i,j) = 0d0 + all_t(i,j) = 0d0 + enddo + !$OMP END DO NOWAIT + enddo + !$OMP END PARALLEL endif if (elec_alpha_num /= elec_beta_num) then @@ -67,10 +98,11 @@ subroutine run_ccsd_space_orb call guess_t1(nO,nV,cc_space_f_o,cc_space_f_v,cc_space_f_ov,t1) call guess_t2(nO,nV,cc_space_f_o,cc_space_f_v,cc_space_v_oovv,t2) call update_tau_space(nO,nV,t1,t2,tau) + call update_tau_x_space(nO,nV,tau,tau_x) !print*,'hf_energy', hf_energy call det_energy(det,uncorr_energy) print*,'Det energy', uncorr_energy - call ccsd_energy_space(nO,nV,tau,t1,energy) + call ccsd_energy_space_x(nO,nV,tau_x,t1,energy) print*,'Guess energy', uncorr_energy+energy, energy nb_iter = 0 @@ -85,13 +117,23 @@ subroutine run_ccsd_space_orb do while (not_converged) - call compute_H_oo(nO,nV,t1,t2,tau,H_oo) - call compute_H_vv(nO,nV,t1,t2,tau,H_vv) - call compute_H_vo(nO,nV,t1,t2,H_vo) - ! Residue - call compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1) - call compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2) + if (do_ao_cholesky) then +! if (.False.) then + call compute_H_oo_chol(nO,nV,tau_x,H_oo) + call compute_H_vv_chol(nO,nV,tau_x,H_vv) + call compute_H_vo_chol(nO,nV,t1,H_vo) + + call compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1) + call compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2) + else + call compute_H_oo(nO,nV,t1,t2,tau,H_oo) + call compute_H_vv(nO,nV,t1,t2,tau,H_vv) + call compute_H_vo(nO,nV,t1,t2,H_vo) + + call compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1) + call compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2) + endif max_r = max(max_r1,max_r2) ! Update @@ -109,10 +151,11 @@ subroutine run_ccsd_space_orb endif call update_tau_space(nO,nV,t1,t2,tau) + call update_tau_x_space(nO,nV,tau,tau_x) ! Energy - call ccsd_energy_space(nO,nV,tau,t1,energy) - write(*,'(A3,I6,A3,F18.12,A3,F16.12,A3,1pE10.2,A3,1pE10.2,A2)') ' | ',nb_iter,' | ', uncorr_energy+energy,' | ', energy,' | ', max_r1,' | ', max_r2,' |' + call ccsd_energy_space_x(nO,nV,tau_x,t1,energy) + write(*,'(A3,I6,A3,F18.12,A3,F16.12,A3,ES10.2,A3,ES10.2,A2)') ' | ',nb_iter,' | ', uncorr_energy+energy,' | ', energy,' | ', max_r1,' | ', max_r2,' |' nb_iter = nb_iter + 1 if (max_r < cc_thresh_conv .or. nb_iter > cc_max_iter) then @@ -132,7 +175,7 @@ subroutine run_ccsd_space_orb print*,'' write(*,'(A15,F18.12,A3)') ' E(CCSD) = ', uncorr_energy+energy, ' Ha' write(*,'(A15,F18.12,A3)') ' Correlation = ', energy, ' Ha' - write(*,'(A15,1pE10.2,A3)')' Conv = ', max_r + write(*,'(A15,ES10.2,A3)')' Conv = ', max_r print*,'' if (write_amplitudes) then @@ -239,6 +282,51 @@ subroutine ccsd_energy_space(nO,nV,tau,t1,energy) end +subroutine ccsd_energy_space_x(nO,nV,tau_x,t1,energy) + + implicit none + + integer, intent(in) :: nO, nV + double precision, intent(in) :: tau_x(nO,nO,nV,nV) + double precision, intent(in) :: t1(nO,nV) + double precision, intent(out) :: energy + + ! internal + integer :: i,j,a,b + double precision :: e + + energy = 0d0 + !$omp parallel & + !$omp shared(nO,nV,energy,tau_x,t1,& + !$omp cc_space_f_vo,cc_space_v_oovv) & + !$omp private(i,j,a,b,e) & + !$omp default(none) + e = 0d0 + !$omp do + do a = 1, nV + do i = 1, nO + e = e + 2d0 * cc_space_f_vo(a,i) * t1(i,a) + enddo + enddo + !$omp end do nowait + !$omp do + do b = 1, nV + do a = 1, nV + do j = 1, nO + do i = 1, nO + e = e + tau_x(i,j,a,b) * cc_space_v_oovv(i,j,a,b) + enddo + enddo + enddo + enddo + !$omp end do nowait + !$omp critical + energy = energy + e + !$omp end critical + !$omp end parallel + +end + ! Tau subroutine update_tau_space(nO,nV,t1,t2,tau) @@ -274,6 +362,39 @@ subroutine update_tau_space(nO,nV,t1,t2,tau) end +subroutine update_tau_x_space(nO,nV,tau,tau_x) + + implicit none + + ! in + integer, intent(in) :: nO, nV + double precision, intent(in) :: tau(nO,nO,nV,nV) + + ! out + double precision, intent(out) :: tau_x(nO,nO,nV,nV) + + ! internal + integer :: i,j,a,b + + !$OMP PARALLEL & + !$OMP SHARED(nO,nV,tau,tau_x) & + !$OMP PRIVATE(i,j,a,b) & + !$OMP DEFAULT(NONE) + !$OMP DO + do b = 1, nV + do a = 1, nV + do j = 1, nO + do i = 1, nO + tau_x(i,j,a,b) = 2.d0*tau(i,j,a,b) - tau(i,j,b,a) + enddo + enddo + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + +end + ! R1 subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1) @@ -449,25 +570,16 @@ subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1) ! enddo ! enddo !enddo + + integer :: iblock, block_size, nVmax double precision, allocatable :: W_vvov(:,:,:,:), T_vvoo(:,:,:,:) - allocate(W_vvov(nV,nV,nO,nV), T_vvoo(nV,nV,nO,nO)) + block_size = 8 + allocate(W_vvov(nV,nV,nO,block_size), T_vvoo(nV,nV,nO,nO)) !$omp parallel & !$omp shared(nO,nV,cc_space_v_vvov,W_vvov,T_vvoo,tau) & !$omp private(b,beta,i,a) & !$omp default(none) - !$omp do - do beta = 1, nV - do i = 1, nO - do b = 1, nV - do a = 1, nV - W_vvov(a,b,i,beta) = 2d0 * cc_space_v_vvov(a,b,i,beta) - cc_space_v_vvov(b,a,i,beta) - enddo - enddo - enddo - enddo - !$omp end do nowait - !$omp do do u = 1, nO do i = 1, nO @@ -481,10 +593,30 @@ subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1) !$omp end do nowait !$omp end parallel - call dgemm('T','N',nO,nV,nO*nV*nV, & - 1d0, T_vvoo, size(T_vvoo,1) * size(T_vvoo,2) * size(T_vvoo,3), & - W_vvov, size(W_vvov,1) * size(W_vvov,2) * size(W_vvov,3), & - 1d0, r1 , size(r1,1)) + do iblock = 1, nV, block_size + nVmax = min(block_size,nV-iblock+1) + !$omp parallel & + !$omp shared(nO,nV,cc_space_v_vvov,W_vvov,T_vvoo,tau,nVmax,iblock) & + !$omp private(b,i,a,beta) & + !$omp default(none) + !$omp do collapse(2) + do beta = iblock, iblock + nVmax - 1 + do i = 1, nO + do b = 1, nV + do a = 1, nV + W_vvov(a,b,i,beta-iblock+1) = 2d0 * cc_space_v_vvov(a,b,i,beta) - cc_space_v_vvov(b,a,i,beta) + enddo + enddo + enddo + enddo + !$omp end do nowait + !$omp end parallel + + call dgemm('T','N',nO,nVmax,nO*nV*nV, & + 1d0, T_vvoo, nV*nV*nO, & + W_vvov, nO*nV*nV, & + 1d0, r1(1,iblock), nO) + enddo deallocate(W_vvov,T_vvoo) @@ -839,6 +971,10 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2) ! allocate(B1(nV,nV,nV,nV)) ! call compute_B1(nO,nV,t1,t2,B1) +! call dgemm('N','N',nO*nO,nV*nV,nV*nV, & +! 1d0, tau, size(tau,1) * size(tau,2), & +! B1 , size(B1_gam,1) * size(B1_gam,2), & +! 1d0, r2, size(r2,1) * size(r2,2)) allocate(B1_gam(nV,nV,nV)) do gam=1,nV call compute_B1_gam(nO,nV,t1,t2,B1_gam,gam) @@ -1323,7 +1459,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2) !enddo !$omp parallel & - !$omp shared(nO,nV,K1,X_ovov,Z_ovov,t2) & + !$omp shared(nO,nV,K1,X_ovov,Y_ovov,t2) & !$omp private(u,v,gam,beta,i,a) & !$omp default(none) !$omp do @@ -1343,7 +1479,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2) do v = 1, nO do a = 1, nV do i = 1, nO - Z_ovov(i,a,v,beta) = t2(i,v,beta,a) + Y_ovov(i,a,v,beta) = t2(i,v,beta,a) enddo enddo enddo @@ -1547,21 +1683,29 @@ subroutine compute_B1_gam(nO,nV,t1,t2,B1,gam) ! enddo double precision, allocatable :: X_vvvo(:,:,:), Y_vvvv(:,:,:) + allocate(X_vvvo(nV,nV,nO), Y_vvvv(nV,nV,nV)) ! ! B1(a,b,beta,gam) = cc_space_v_vvvv(a,b,beta,gam) + + call gen_v_space(cc_nVa,cc_nVa,cc_nVa,1, & + cc_list_vir,cc_list_vir,cc_list_vir,cc_list_vir(gam), B1) + + !$omp parallel & !$omp shared(nO,nV,B1,cc_space_v_vvvv,cc_space_v_vvov,X_vvvo,gam) & !$omp private(a,b,beta) & !$omp default(none) - !$omp do - do beta = 1, nV - do b = 1, nV - do a = 1, nV - B1(a,b,beta) = cc_space_v_vvvv(a,b,beta,gam) - enddo - enddo - enddo - !$omp end do nowait + +! !$omp do +! do beta = 1, nV +! do b = 1, nV +! do a = 1, nV +! B1(a,b,beta) = cc_space_v_vvvv(a,b,beta,gam) +! enddo +! enddo +! enddo +! !$omp end do nowait + do i = 1, nO !$omp do do b = 1, nV @@ -1569,7 +1713,7 @@ subroutine compute_B1_gam(nO,nV,t1,t2,B1,gam) X_vvvo(a,b,i) = cc_space_v_vvov(a,b,i,gam) enddo enddo - !$omp end do nowait + !$omp end do enddo !$omp end parallel diff --git a/src/ccsd/ccsd_space_orb_sub_chol.irp.f b/src/ccsd/ccsd_space_orb_sub_chol.irp.f new file mode 100644 index 00000000..ec6c2afb --- /dev/null +++ b/src/ccsd/ccsd_space_orb_sub_chol.irp.f @@ -0,0 +1,1467 @@ +subroutine ccsd_energy_space_chol(nO,nV,tau,t1,energy) + + implicit none + + integer, intent(in) :: nO, nV + double precision, intent(in) :: tau(nO,nO,nV,nV) + double precision, intent(in) :: t1(nO,nV) + double precision, intent(out) :: energy + + ! internal + integer :: i,j,a,b + double precision :: e + + energy = 0d0 + !$omp parallel & + !$omp shared(nO,nV,energy,tau,t1,& + !$omp cc_space_f_vo,cc_space_w_oovv) & + !$omp private(i,j,a,b,e) & + !$omp default(none) + e = 0d0 + !$omp do + do a = 1, nV + do i = 1, nO + e = e + 2d0 * cc_space_f_vo(a,i) * t1(i,a) + enddo + enddo + !$omp end do nowait + !$omp do + do b = 1, nV + do a = 1, nV + do j = 1, nO + do i = 1, nO + e = e + tau(i,j,a,b) * cc_space_w_oovv(i,j,a,b) + enddo + enddo + enddo + enddo + !$omp end do nowait + !$omp critical + energy = energy + e + !$omp end critical + !$omp end parallel + +end + +! Tau + +subroutine update_tau_space_chol(nO,nV,t1,t2,tau) + + implicit none + + ! in + integer, intent(in) :: nO, nV + double precision, intent(in) :: t1(nO,nV), t2(nO,nO,nV,nV) + + ! out + double precision, intent(out) :: tau(nO,nO,nV,nV) + + ! internal + integer :: i,j,a,b + + !$OMP PARALLEL & + !$OMP SHARED(nO,nV,tau,t2,t1) & + !$OMP PRIVATE(i,j,a,b) & + !$OMP DEFAULT(NONE) + !$OMP DO + do b = 1, nV + do a = 1, nV + do j = 1, nO + do i = 1, nO + tau(i,j,a,b) = t2(i,j,a,b) + t1(i,a) * t1(j,b) + enddo + enddo + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + +end + +! R1 + +subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1) + + implicit none + + ! in + integer, intent(in) :: nO, nV + double precision, intent(in) :: t1(nO,nV), t2(nO,nO,nV,nV), tau(nO,nO,nV,nV) + double precision, intent(in) :: H_oo(nO,nO), H_vv(nV,nV), H_vo(nV,nO) + + ! out + double precision, intent(out) :: r1(nO,nV), max_r1 + + ! internal + integer :: u,i,j,beta,a,b + + !$omp parallel & + !$omp shared(nO,nV,r1,cc_space_f_ov) & + !$omp private(u,beta) & + !$omp default(none) + !$omp do + do beta = 1, nV + do u = 1, nO + r1(u,beta) = cc_space_f_ov(u,beta) + enddo + enddo + !$omp end do + !$omp end parallel + + double precision, allocatable :: X_oo(:,:) + allocate(X_oo(nO,nO)) + call dgemm('N','N', nO, nO, nV, & + -2d0, t1 , size(t1,1), & + cc_space_f_vo, size(cc_space_f_vo,1), & + 0d0, X_oo , size(X_oo,1)) + + call dgemm('T','N', nO, nV, nO, & + 1d0, X_oo, size(X_oo,2), & + t1 , size(t1,1), & + 1d0, r1 , size(r1,1)) + deallocate(X_oo) + + call dgemm('N','N', nO, nV, nV, & + 1d0, t1 , size(t1,1), & + H_vv, size(H_vv,1), & + 1d0, r1 , size(r1,1)) + + call dgemm('N','N', nO, nV, nO, & + -1d0, H_oo, size(H_oo,1), & + t1 , size(t1,1), & + 1d0, r1, size(r1,1)) + + double precision, allocatable :: X_voov(:,:,:,:) + allocate(X_voov(nV, nO, nO, nV)) + + !$omp parallel & + !$omp shared(nO,nV,X_voov,t2,t1) & + !$omp private(u,beta,i,a) & + !$omp default(none) + !$omp do + do beta = 1, nV + do u = 1, nO + do i = 1, nO + do a = 1, nV + X_voov(a,i,u,beta) = 2d0 * t2(i,u,a,beta) - t2(u,i,a,beta) + t1(u,a) * t1(i,beta) + enddo + enddo + enddo + enddo + !$omp end do + !$omp end parallel + + call dgemv('T', nV*nO, nO*nV, & + 1d0, X_voov, size(X_voov,1) * size(X_voov,2), & + H_vo , 1, & + 1d0, r1 , 1) + + deallocate(X_voov) + + double precision, allocatable :: X_ovov(:,:,:,:) + allocate(X_ovov(nO, nV, nO, nV)) + + !$omp parallel & + !$omp shared(nO,nV,cc_space_v_ovov,cc_space_v_voov,X_ovov) & + !$omp private(u,beta,i,a) & + !$omp default(none) + !$omp do + do beta = 1, nV + do u = 1, nO + do a = 1, nv + do i = 1, nO + X_ovov(i,a,u,beta) = 2d0 * cc_space_v_voov(a,u,i,beta) - cc_space_v_ovov(u,a,i,beta) + enddo + enddo + enddo + enddo + !$omp end do + !$omp end parallel + + call dgemv('T', nO*nV, nO*nV, & + 1d0, X_ovov, size(X_ovov,1) * size(X_ovov,2), & + t1 , 1, & + 1d0, r1 , 1) + + deallocate(X_ovov) + + integer :: iblock, block_size, nVmax + double precision, allocatable :: W_vvov(:,:,:,:), W_vvov_tmp(:,:,:,:), T_vvoo(:,:,:,:) + block_size = 16 + allocate(W_vvov(nV,nV,nO,block_size), W_vvov_tmp(nV,nO,nV,block_size), T_vvoo(nV,nV,nO,nO)) + + !$omp parallel & + !$omp private(u,i,b,a) & + !$omp default(shared) + !$omp do + do u = 1, nO + do i = 1, nO + do b = 1, nV + do a = 1, nV + T_vvoo(a,b,i,u) = tau(i,u,a,b) + enddo + enddo + enddo + enddo + !$omp end do + !$omp end parallel + + do iblock = 1, nV, block_size + nVmax = min(block_size,nV-iblock+1) + + call dgemm('T','N', nV*nO, nV*nVmax, cholesky_mo_num, 1.d0, & + cc_space_v_vo_chol , cholesky_mo_num, & + cc_space_v_vv_chol(1,1,iblock), cholesky_mo_num, & + 0.d0, W_vvov_tmp, nV*nO) + + !$omp parallel & + !$omp private(b,i,a,beta) & + !$omp default(shared) + do beta = 1, nVmax + do i = 1, nO + !$omp do + do b = 1, nV + do a = 1, nV + W_vvov(a,b,i,beta) = 2d0 * W_vvov_tmp(a,i,b,beta) - W_vvov_tmp(b,i,a,beta) + enddo + enddo + !$omp end do nowait + enddo + enddo + !$omp barrier + !$omp end parallel + + call dgemm('T','N',nO,nVmax,nO*nV*nV, & + 1d0, T_vvoo, nV*nV*nO, & + W_vvov, nO*nV*nV, & + 1d0, r1(1,iblock), nO) + enddo + + deallocate(W_vvov,T_vvoo) + + + double precision, allocatable :: W_oovo(:,:,:,:) + allocate(W_oovo(nO,nO,nV,nO)) + + !$omp parallel & + !$omp shared(nO,nV,cc_space_v_vooo,W_oovo) & + !$omp private(u,a,i,j) & + !$omp default(none) + do u = 1, nO + !$omp do + do a = 1, nV + do j = 1, nO + do i = 1, nO + W_oovo(i,j,a,u) = 2d0 * cc_space_v_vooo(a,u,i,j) - cc_space_v_vooo(a,u,j,i) + enddo + enddo + enddo + !$omp end do nowait + enddo + !$omp end parallel + + call dgemm('T','N', nO, nV, nO*nO*nV, & + -1d0, W_oovo, size(W_oovo,1) * size(W_oovo,2) * size(W_oovo,3), & + tau , size(tau,1) * size(tau,2) * size(tau,3), & + 1d0, r1 , size(r1,1)) + + deallocate(W_oovo) + + max_r1 = 0d0 + do a = 1, nV + do i = 1, nO + max_r1 = max(dabs(r1(i,a)), max_r1) + enddo + enddo + + ! Change the sign for consistency with the code in spin orbitals + !$omp parallel & + !$omp shared(nO,nV,r1) & + !$omp private(a,i) & + !$omp default(none) + !$omp do + do a = 1, nV + do i = 1, nO + r1(i,a) = -r1(i,a) + enddo + enddo + !$omp end do + !$omp end parallel + +end + +! H_oo + +subroutine compute_H_oo_chol(nO,nV,tau_x,H_oo) + + implicit none + + integer, intent(in) :: nO,nV + double precision, intent(in) :: tau_x(nO, nO, nV, nV) + double precision, intent(out) :: H_oo(nO, nO) + + integer :: a,b,i,j,u,k + + double precision, allocatable :: tau_kau(:,:,:), tmp_vov(:,:,:) + + allocate(tau_kau(cholesky_mo_num,nV,nO)) + !$omp parallel & + !$omp default(shared) & + !$omp private(i,u,j,k,a,b,tmp_vov) + allocate(tmp_vov(nV,nO,nV) ) + !$omp do + do u = 1, nO + do b=1,nV + do j=1,nO + do a=1,nV + tmp_vov(a,j,b) = tau_x(u,j,a,b) + enddo + enddo + enddo + call dgemm('N','T',cholesky_mo_num,nV,nO*nV,1.d0, & + cc_space_v_ov_chol, cholesky_mo_num, tmp_vov, nV, & + 0.d0, tau_kau(1,1,u), cholesky_mo_num) + enddo + !$omp end do nowait + deallocate(tmp_vov) + !$omp do + do i = 1, nO + do u = 1, nO + H_oo(u,i) = cc_space_f_oo(u,i) + enddo + enddo + !$omp end do nowait + !$omp barrier + !$omp end parallel + call dgemm('T', 'N', nO, nO, cholesky_mo_num*nV, 1.d0, & + tau_kau, cholesky_mo_num*nV, cc_space_v_vo_chol, cholesky_mo_num*nV, & + 1.d0, H_oo, nO) + +end + +! H_vv + +subroutine compute_H_vv_chol(nO,nV,tau_x,H_vv) + + implicit none + + integer, intent(in) :: nO,nV + double precision, intent(in) :: tau_x(nO, nO, nV, nV) + double precision, intent(out) :: H_vv(nV, nV) + + integer :: a,b,i,j,u,k, beta + + double precision, allocatable :: tau_kia(:,:,:), tmp_oov(:,:,:) + + allocate(tau_kia(cholesky_mo_num,nO,nV)) + !$omp parallel & + !$omp default(shared) & + !$omp private(i,beta,j,k,a,b,tmp_oov) + allocate(tmp_oov(nO,nO,nV) ) + !$omp do + do a = 1, nV + do b=1,nV + do j=1,nO + do i=1,nO + tmp_oov(i,j,b) = tau_x(i,j,a,b) + enddo + enddo + enddo + call dgemm('N','T',cholesky_mo_num,nO,nO*nV,1.d0, & + cc_space_v_ov_chol, cholesky_mo_num, tmp_oov, nO, & + 0.d0, tau_kia(1,1,a), cholesky_mo_num) + enddo + !$omp end do nowait + deallocate(tmp_oov) + + !$omp do + do beta = 1, nV + do a = 1, nV + H_vv(a,beta) = cc_space_f_vv(a,beta) + enddo + enddo + !$omp end do nowait + !$omp barrier + !$omp end parallel + call dgemm('T', 'N', nV, nV, cholesky_mo_num*nO, -1.d0, & + tau_kia, cholesky_mo_num*nO, cc_space_v_ov_chol, cholesky_mo_num*nO, & + 1.d0, H_vv, nV) + +end + +! H_vo +subroutine compute_H_vo_chol(nO,nV,t1,H_vo) + + implicit none + + integer, intent(in) :: nO,nV + double precision, intent(in) :: t1(nO, nV) + double precision, intent(out) :: H_vo(nV, nO) + + integer :: a,b,i,j,u,k + + double precision, allocatable :: tmp_k(:), tmp(:,:,:), tmp2(:,:,:) + do i=1,nO + do a=1,nV + H_vo(a,i) = cc_space_f_vo(a,i) + enddo + enddo + + allocate(tmp_k(cholesky_mo_num)) + call dgemm('N', 'N', cholesky_mo_num, 1, nO*nV, 2.d0, & + cc_space_v_ov_chol, cholesky_mo_num, & + t1, nO*nV, 0.d0, tmp_k, cholesky_mo_num) + + call dgemm('T','N',nV*nO,1,cholesky_mo_num,1.d0, & + cc_space_v_vo_chol, cholesky_mo_num, tmp_k, cholesky_mo_num, 1.d0, & + H_vo, nV*nO) + deallocate(tmp_k) + + allocate(tmp(cholesky_mo_num,nO,nO)) + allocate(tmp2(cholesky_mo_num,nO,nO)) + + call dgemm('N','T', cholesky_mo_num*nO, nO, nV, 1.d0, & + cc_space_v_ov_chol, cholesky_mo_num*nO, t1, nO, 0.d0, tmp, cholesky_mo_num*nO) + + do i=1,nO + do j=1,nO + do k=1,cholesky_mo_num + tmp2(k,j,i) = tmp(k,i,j) + enddo + enddo + enddo + deallocate(tmp) + + call dgemm('T','N', nV, nO, cholesky_mo_num*nO, -1.d0, & + cc_space_v_ov_chol, cholesky_mo_num*nO, tmp2, cholesky_mo_num*nO, & + 1.d0, H_vo, nV) + +end + + +! R2 + +subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2) + + implicit none + + ! in + integer, intent(in) :: nO, nV + double precision, intent(in) :: t1(nO,nV), t2(nO,nO,nV,nV), tau(nO,nO,nV,nV) + double precision, intent(in) :: H_oo(nO,nO), H_vv(nV,nV), H_vo(nV,nO) + + ! out + double precision, intent(out) :: r2(nO,nO,nV,nV), max_r2 + + ! internal + integer :: u,v,i,j,beta,gam,a,b + double precision :: max_r2_local + + call set_multiple_levels_omp(.False.) + + !$omp parallel & + !$omp shared(nO,nV,r2,cc_space_v_oovv) & + !$omp private(u,v,gam,beta) & + !$omp default(none) + !$omp do + do gam = 1, nV + do beta = 1, nV + do v = 1, nO + do u = 1, nO + r2(u,v,beta,gam) = cc_space_v_oovv(u,v,beta,gam) + enddo + enddo + enddo + enddo + !$omp end do + !$omp end parallel + + double precision, allocatable :: A1(:,:,:,:) + allocate(A1(nO,nO,nO,nO)) + call compute_A1_chol(nO,nV,t1,t2,tau,A1) + call dgemm('N','N',nO*nO,nV*nV,nO*nO, & + 1d0, A1, size(A1,1) * size(A1,2), & + tau, size(tau,1) * size(tau,2), & + 1d0, r2, size(r2,1) * size(r2,2)) + + deallocate(A1) + integer :: block_size, iblock, k + block_size = 16 + double precision, dimension(:,:,:), allocatable :: B1, tmp_cc, tmpB1 + double precision, dimension(:,:), allocatable :: tmp_cc2 + + allocate(tmp_cc(cholesky_mo_num,nV,nV)) + call dgemm('N','N', cholesky_mo_num*nV, nV, nO, 1.d0, & + cc_space_v_vo_chol, cholesky_mo_num*nV, t1, nO, 0.d0, tmp_cc, cholesky_mo_num*nV) + + call set_multiple_levels_omp(.False.) + + !$OMP PARALLEL PRIVATE(gam, iblock, B1, tmpB1, tmp_cc2, beta, b, a) + allocate(B1(nV,nV,block_size), tmpB1(nV,block_size,nV), tmp_cc2(cholesky_mo_num,nV)) + !$OMP DO + do gam = 1, nV + + do a=1,nV + do k=1,cholesky_mo_num + tmp_cc2(k,a) = cc_space_v_vv_chol(k,a,gam) - tmp_cc(k,a,gam) + enddo + enddo + + do iblock = 1, nV, block_size + + call dgemm('T', 'N', nV*min(block_size, nV-iblock+1), nV, cholesky_mo_num, & + -1.d0, tmp_cc(1,1,iblock), cholesky_mo_num, & + cc_space_v_vv_chol(1,1,gam), cholesky_mo_num, & + 0.d0, tmpB1, nV*block_size) + + call dgemm('T','N', nV*min(block_size, nV-iblock+1), nV, cholesky_mo_num, 1.d0, & + cc_space_v_vv_chol(1,1,iblock), cholesky_mo_num, & + tmp_cc2, cholesky_mo_num, & + 1.d0, tmpB1, nV*block_size) + + do beta = iblock, min(nV, iblock+block_size-1) + do b = 1, nV + do a = 1, nV + B1(a,b,beta-iblock+1) = tmpB1(a,beta-iblock+1,b) + enddo + enddo + enddo + + call dgemm('N','N',nO*nO,min(block_size, nV-iblock+1),nV*nV, & + 1d0, tau, size(tau,1) * size(tau,2), & + B1 , size(B1 ,1) * size(B1 ,2), & + 1d0, r2(1,1,iblock,gam), size(r2 ,1) * size(r2 ,2)) + enddo + + enddo + !$OMP ENDDO + + deallocate(B1, tmpB1, tmp_cc2) + !$OMP END PARALLEL + + deallocate(tmp_cc) + + + double precision, allocatable :: X_oovv(:,:,:,:) + allocate(X_oovv(nO,nO,nV,nV)) + !$omp parallel & + !$omp shared(nO,nV,t2,X_oovv) & + !$omp private(u,v,gam,a) & + !$omp default(none) + !$omp do + do a = 1, nV + do gam = 1, nV + do v = 1, nO + do u = 1, nO + X_oovv(u,v,gam,a) = t2(u,v,gam,a) + enddo + enddo + enddo + enddo + !$omp end do + !$omp end parallel + + double precision, allocatable :: g_vir(:,:) + allocate(g_vir(nV,nV)) + call compute_g_vir_chol(nO,nV,t1,t2,H_vv,g_vir) + + double precision, allocatable :: Y_oovv(:,:,:,:) + allocate(Y_oovv(nO,nO,nV,nV)) + + call dgemm('N','N',nO*nO*nV,nV,nV, & + 1d0, X_oovv, size(X_oovv,1) * size(X_oovv,2) * size(X_oovv,3), & + g_vir, size(g_vir,1), & + 0d0, Y_oovv, size(Y_oovv,1) * size(Y_oovv,2) * size(Y_oovv,3)) + deallocate(g_vir) + deallocate(X_oovv) + + !$omp parallel & + !$omp shared(nO,nV,r2,Y_oovv) & + !$omp private(u,v,gam,beta) & + !$omp default(none) + !$omp do + do gam = 1, nV + do beta = 1, nV + do v = 1, nO + do u = 1, nO + r2(u,v,beta,gam) = r2(u,v,beta,gam) + Y_oovv(u,v,beta,gam) + Y_oovv(v,u,gam,beta) + enddo + enddo + enddo + enddo + !$omp end do + !$omp end parallel + deallocate(Y_oovv) + + double precision, allocatable :: g_occ(:,:) + allocate(g_occ(nO,nO)) + call compute_g_occ_chol(nO,nV,t1,t2,H_oo,g_occ) + + allocate(X_oovv(nO,nO,nV,nV)) + call dgemm('N','N',nO,nO*nV*nV,nO, & + 1d0, g_occ , size(g_occ,1), & + t2 , size(t2,1), & + 0d0, X_oovv, size(X_oovv,1)) + deallocate(g_occ) + + !$omp parallel & + !$omp shared(nO,nV,r2,X_oovv) & + !$omp private(u,v,gam,beta) & + !$omp default(none) + !$omp do + do gam = 1, nV + do beta = 1, nV + do v = 1, nO + do u = 1, nO + r2(u,v,beta,gam) = r2(u,v,beta,gam) - X_oovv(u,v,beta,gam) - X_oovv(v,u,gam,beta) + enddo + enddo + enddo + enddo + !$omp end do + !$omp end parallel + + deallocate(X_oovv) + + double precision, allocatable :: X_vovv(:,:,:,:) + + allocate(X_vovv(nV,nO,nV,block_size)) + allocate(Y_oovv(nO,nO,nV,nV)) + + do iblock = 1, nV, block_size + do gam = iblock, min(nV, iblock+block_size-1) + call dgemm('T','N',nV, nO*nV, cholesky_mo_num, 1.d0, & + cc_space_v_vv_chol(1,1,gam), cholesky_mo_num, cc_space_v_ov_chol, & + cholesky_mo_num, 0.d0, X_vovv(1,1,1,gam-iblock+1), nV) + + enddo + call dgemm('N','N',nO,nO*nV*min(block_size, nV-iblock+1),nV, & + 1d0, t1 , size(t1,1), & + X_vovv, size(X_vovv,1), & + 0d0, Y_oovv(1,1,1,iblock), size(Y_oovv,1)) + + enddo + deallocate(X_vovv) + + !$omp parallel & + !$omp shared(nO,nV,r2,Y_oovv) & + !$omp private(u,v,gam,beta) & + !$omp default(none) + !$omp do + do gam = 1, nV + do beta = 1, nV + do v = 1, nO + do u = 1, nO + r2(u,v,beta,gam) = r2(u,v,beta,gam) + Y_oovv(v,u,beta,gam) + Y_oovv(u,v,gam,beta) + enddo + enddo + enddo + enddo + !$omp end do + !$omp end parallel + deallocate(Y_oovv) + + double precision, allocatable :: X_ovvo(:,:,:,:) + double precision, allocatable :: tcc(:,:,:), tcc2(:,:,:) + allocate(tcc2(cholesky_mo_num,nV,nO), X_ovvo(nO,nV,nV,nO)) + allocate(tcc(cholesky_mo_num,nO,nV)) + + call dgemm('N','T', cholesky_mo_num*nV, nO, nV, 1.d0, & + cc_space_v_vv_chol, cholesky_mo_num*nV, t1, nO, & + 0.d0, tcc2, cholesky_mo_num*nV) + + call dgemm('N','N', cholesky_mo_num*nO, nV, nO, 1.d0, & + cc_space_v_oo_chol, cholesky_mo_num*nO, t1, nO, & + 0.d0, tcc, cholesky_mo_num*nO) + + call dgemm('T','N', nO*nV, nV*nO, cholesky_mo_num, 1.d0, & + tcc, cholesky_mo_num, tcc2, cholesky_mo_num, 0.d0, & + X_ovvo, nO*nV) + + deallocate(tcc, tcc2) + + !$omp parallel & + !$omp shared(nO,nV,r2,X_ovvo) & + !$omp private(u,v,gam,beta) & + !$omp default(none) + !$omp do + do gam = 1, nV + do beta = 1, nV + do v = 1, nO + do u = 1, nO + r2(u,v,beta,gam) = r2(u,v,beta,gam) - X_ovvo(u,beta,gam,v) + enddo + enddo + enddo + enddo + !$omp end do + !$omp do + do beta = 1, nV + do gam = 1, nV + do v = 1, nO + do u = 1, nO + r2(v,u,gam,beta) = r2(v,u,gam,beta) - X_ovvo(u,beta,gam,v) + enddo + enddo + enddo + enddo + !$omp end do + !$omp end parallel + + deallocate(X_ovvo) + !----- + + allocate(X_oovv(nO,nO,nV,nV)) + + call dgemm('N','N',nO*nO*nV,nV,nO, & + 1d0, cc_space_v_oovo, size(cc_space_v_oovo,1) * size(cc_space_v_oovo,2) * size(cc_space_v_oovo,3), & + t1 , size(t1,1), & + 0d0, X_oovv, size(X_oovv,1) * size(X_oovv,2) * size(X_oovv,3)) + + !$omp parallel & + !$omp shared(nO,nV,r2,X_oovv) & + !$omp private(u,v,gam,beta) & + !$omp default(none) + !$omp do + do gam = 1, nV + do beta = 1, nV + do v = 1, nO + do u = 1, nO + r2(u,v,beta,gam) = r2(u,v,beta,gam) - X_oovv(u,v,beta,gam) - X_oovv(v,u,gam,beta) + enddo + enddo + enddo + enddo + !$omp end do + !$omp end parallel + deallocate(X_oovv) + + double precision, allocatable :: X_vovo(:,:,:,:), Y_oovo(:,:,:,:) + allocate(X_vovo(nV,nO,nV,nO)) + + !$omp parallel & + !$omp shared(nO,nV,X_vovo,cc_space_v_ovvo) & + !$omp private(a,v,gam,i) & + !$omp default(none) + do i = 1, nO + !$omp do + do gam = 1, nV + do v = 1, nO + do a = 1, nV + X_vovo(a,v,gam,i) = cc_space_v_ovvo(v,a,gam,i) + enddo + enddo + enddo + !$omp end do nowait + enddo + !$omp end parallel + + allocate(Y_oovo(nO,nO,nV,nO)) + call dgemm('N','N',nO,nO*nV*nO,nV, & + 1d0, t1, size(t1,1), & + X_vovo, size(X_vovo,1), & + 0d0, Y_oovo, size(Y_oovo,1)) + + deallocate(X_vovo) + allocate(X_oovv(nO,nO,nV,nV)) + call dgemm('N','N',nO*nO*nV, nV, nO, & + 1d0, Y_oovo, size(Y_oovo,1) * size(Y_oovo,2) * size(Y_oovo,3), & + t1 , size(t1,1), & + 0d0, X_oovv, size(X_oovv,1) * size(X_oovv,2) * size(X_oovv,3)) + deallocate(Y_oovo) + + !$omp parallel & + !$omp shared(nO,nV,r2,X_oovv) & + !$omp private(u,v,gam,beta) & + !$omp default(none) + !$omp do + do gam = 1, nV + do beta = 1, nV + do v = 1, nO + do u = 1, nO + r2(u,v,beta,gam) = r2(u,v,beta,gam) - X_oovv(u,v,gam,beta) - X_oovv(v,u,beta,gam) + enddo + enddo + enddo + enddo + !$omp end do + !$omp end parallel + deallocate(X_oovv) + + + double precision, allocatable :: J1(:,:,:,:) + allocate(J1(nO,nV,nV,nO)) + call compute_J1_chol(nO,nV,t1,t2,cc_space_v_ovvo,cc_space_v_ovoo, & + cc_space_v_vvoo,J1) + + double precision, allocatable :: K1(:,:,:,:) + allocate(K1(nO,nV,nO,nV)) + call compute_K1_chol(nO,nV,t1,t2,cc_space_v_ovoo,cc_space_v_vvoo, & + cc_space_v_ovov,K1) + + allocate(X_ovvo(nO,nV,nV,nO)) + !$omp parallel & + !$omp private(u,v,gam,beta,i,a) & + !$omp default(shared) + do i = 1, nO + !$omp do + do a = 1, nV + do beta = 1, nV + do u = 1, nO + X_ovvo(u,beta,a,i) = (J1(u,a,beta,i) - 0.5d0 * K1(u,a,i,beta)) + enddo + enddo + enddo + !$omp end do nowait + enddo + !$omp end parallel + deallocate(J1) + + double precision, allocatable :: Y_voov(:,:,:,:) + allocate(Y_voov(nV,nO,nO,nV)) + + !$omp parallel & + !$omp private(u,v,gam,beta,i,a) & + !$omp default(shared) + !$omp do + do gam = 1, nV + do v = 1, nO + do i = 1, nO + do a = 1, nV + Y_voov(a,i,v,gam) = 2d0 * t2(i,v,a,gam) - t2(i,v,gam,a) + enddo + enddo + enddo + enddo + !$omp end do + !$omp end parallel + + double precision, allocatable :: Z_ovov(:,:,:,:) + allocate(Z_ovov(nO,nV,nO,nV)) + + call dgemm('N','N', nO*nV,nO*nV,nV*nO, & + 1d0, X_ovvo, size(X_ovvo,1) * size(X_ovvo,2), & + Y_voov, size(Y_voov,1) * size(Y_voov,2), & + 0d0, Z_ovov, size(Z_ovov,1) * size(Z_ovov,2)) + + deallocate(X_ovvo,Y_voov) + + !$omp parallel & + !$omp shared(nO,nV,r2,Z_ovov) & + !$omp private(u,v,gam,beta) & + !$omp default(none) + !$omp do + do gam = 1, nV + do beta = 1, nV + do v = 1, nO + do u = 1, nO + r2(u,v,beta,gam) = r2(u,v,beta,gam) + Z_ovov(u,beta,v,gam) + Z_ovov(v,gam,u,beta) + enddo + enddo + enddo + enddo + !$omp end do + !$omp end parallel + + deallocate(Z_ovov) + + double precision, allocatable :: Y_ovov(:,:,:,:), X_ovov(:,:,:,:) + allocate(X_ovov(nO,nV,nO,nV)) + allocate(Y_ovov(nO,nV,nO,nV)) + + !$omp parallel & + !$omp shared(nO,nV,r2,K1,X_ovov,Y_ovov,t2) & + !$omp private(u,a,i,beta,gam) & + !$omp default(none) + !$omp do + do beta = 1, nV + do u = 1, nO + do a = 1, nV + do i = 1, nO + X_ovov(i,a,u,beta) = 0.5d0 * K1(u,a,i,beta) + enddo + enddo + enddo + enddo + !$omp end do nowait + + !$omp do + do gam = 1, nV + do v = 1, nO + do a = 1, nV + do i = 1, nO + Y_ovov(i,a,v,gam) = t2(i,v,gam,a) + enddo + enddo + enddo + enddo + !$omp end do + !$omp end parallel + + allocate(Z_ovov(nO,nV,nO,nV)) + call dgemm('T','N',nO*nV,nO*nV,nO*nV, & + 1d0, X_ovov, size(X_ovov,1) * size(X_ovov,2), & + Y_ovov, size(Y_ovov,1) * size(Y_ovov,2), & + 0d0, Z_ovov, size(Y_ovov,1) * size(Y_ovov,2)) + deallocate(X_ovov, Y_ovov) + + !$omp parallel & + !$omp shared(nO,nV,r2,Z_ovov) & + !$omp private(u,v,gam,beta) & + !$omp default(none) + !$omp do + do gam = 1, nV + do beta = 1, nV + do v = 1, nO + do u = 1, nO + r2(u,v,beta,gam) = r2(u,v,beta,gam) - Z_ovov(u,beta,v,gam) - Z_ovov(v,gam,u,beta) + enddo + enddo + enddo + enddo + !$omp end do + !$omp end parallel + deallocate(Z_ovov) + + allocate(X_ovov(nO,nV,nO,nV),Y_ovov(nO,nV,nO,nV)) + !$omp parallel & + !$omp shared(nO,nV,K1,X_ovov,Y_ovov,t2) & + !$omp private(u,v,gam,beta,i,a) & + !$omp default(none) + !$omp do + do a = 1, nV + do i = 1, nO + do gam = 1, nV + do u = 1, nO + X_ovov(u,gam,i,a) = K1(u,a,i,gam) + enddo + enddo + enddo + enddo + !$omp end do nowait + + !$omp do + do beta = 1, nV + do v = 1, nO + do a = 1, nV + do i = 1, nO + Y_ovov(i,a,v,beta) = t2(i,v,beta,a) + enddo + enddo + enddo + enddo + !$omp end do + !$omp end parallel + + deallocate(K1) + + allocate(Z_ovov(nO,nV,nO,nV)) + call dgemm('N','N',nO*nV,nO*nV,nO*nV, & + 1d0, X_ovov, size(X_ovov,1) * size(X_ovov,2), & + Y_ovov, size(Y_ovov,1) * size(Y_ovov,2), & + 0d0, Z_ovov, size(Y_ovov,1) * size(Y_ovov,2)) + + deallocate(X_ovov,Y_ovov) + + !$omp parallel & + !$omp shared(nO,nV,r2,Z_ovov) & + !$omp private(u,v,gam,beta) & + !$omp default(none) + !$omp do + do gam = 1, nV + do beta = 1, nV + do v = 1, nO + do u = 1, nO + r2(u,v,beta,gam) = r2(u,v,beta,gam) - Z_ovov(u,gam,v,beta) - Z_ovov(v,beta,u,gam) + enddo + enddo + enddo + enddo + !$omp end do + !$omp end parallel + + deallocate(Z_ovov) + + ! Change the sign for consistency with the code in spin orbitals + + max_r2 = 0d0 + !$omp parallel & + !$omp shared(nO,nV,r2,max_r2) & + !$omp private(i,j,a,b,max_r2_local) & + !$omp default(none) + max_r2_local = 0.d0 + !$omp do + do b = 1, nV + do a = 1, nV + do j = 1, nO + do i = 1, nO + r2(i,j,a,b) = -r2(i,j,a,b) + max_r2_local = max(r2(i,j,a,b), max_r2_local) + enddo + enddo + enddo + enddo + !$omp end do nowait + !$omp critical + max_r2 = max(max_r2, max_r2_local) + !$omp end critical + !$omp end parallel + +end + +! A1 + +subroutine compute_A1_chol(nO,nV,t1,t2,tau,A1) + + implicit none + + integer, intent(in) :: nO,nV + double precision, intent(in) :: t1(nO, nV) + double precision, intent(in) :: t2(nO, nO, nV, nV) + double precision, intent(in) :: tau(nO, nO, nV, nV) + double precision, intent(out) :: A1(nO, nO, nO, nO) + + integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta + + double precision, allocatable :: Y_oooo(:,:,:,:) + allocate(Y_oooo(nO,nO,nO,nO)) + + ! A1(u,v,i,j) = cc_space_v_oooo(u,v,i,j) + ! A1(u,v,i,j) += cc_space_v_ovoo(u,a,i,j) * t1(v,a) & + + call dgemm('N','N', nO, nO*nO*nO, nV, & + 1d0, t1 , size(t1,1), & + cc_space_v_vooo, size(cc_space_v_vooo,1), & + 0d0, Y_oooo, size(Y_oooo,1)) + + !$omp parallel & + !$omp private(u,v,i,j) & + !$omp default(shared) + !$omp do collapse(2) + do j = 1, nO + do i = 1, nO + do v = 1, nO + do u = 1, nO + A1(u,v,i,j) = cc_space_v_oooo(u,v,i,j) + Y_oooo(v,u,j,i) + Y_oooo(u,v,i,j) + enddo + enddo + enddo + enddo + !$omp end do + !$omp end parallel + + deallocate(Y_oooo) + + ! A1(u,v,i,j) += cc_space_v_vvoo(a,b,i,j) * tau(u,v,a,b) + call dgemm('N','N', nO*nO, nO*nO, nV*nV, & + 1d0, tau , size(tau,1) * size(tau,2), & + cc_space_v_vvoo, size(cc_space_v_vvoo,1) * size(cc_space_v_vvoo,2), & + 1d0, A1 , size(A1,1) * size(A1,2)) + +end + +! g_occ + +subroutine compute_g_occ_chol(nO,nV,t1,t2,H_oo,g_occ) + + implicit none + + integer, intent(in) :: nO,nV + double precision, intent(in) :: t1(nO, nV), H_oo(nO, nO) + double precision, intent(in) :: t2(nO, nO, nV, nV) + double precision, intent(out) :: g_occ(nO, nO) + + integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta, gam + + call dgemm('N','N',nO,nO,nV, & + 1d0, t1, size(t1,1), & + cc_space_f_vo, size(cc_space_f_vo,1), & + 0d0, g_occ, size(g_occ,1)) + + !$omp parallel & + !$omp shared(nO,nV,g_occ,H_oo, cc_space_v_ovoo,t1) & + !$omp private(i,j,a,u) & + !$omp default(none) + !$omp do + do i = 1, nO + do u = 1, nO + g_occ(u,i) = g_occ(u,i) + H_oo(u,i) + enddo + enddo + !$omp end do + + !$omp do + do i = 1, nO + do j = 1, nO + do a = 1, nV + do u = 1, nO + g_occ(u,i) = g_occ(u,i) + (2d0 * cc_space_v_ovoo(u,a,i,j) - cc_space_v_ovoo(u,a,j,i)) * t1(j,a) + enddo + enddo + enddo + enddo + !$omp end do + !$omp end parallel + +end + +! g_vir + +subroutine compute_g_vir_chol(nO,nV,t1,t2,H_vv,g_vir) + + implicit none + + integer, intent(in) :: nO,nV + double precision, intent(in) :: t1(nO, nV), H_vv(nV, nV) + double precision, intent(in) :: t2(nO, nO, nV, nV) + double precision, intent(out) :: g_vir(nV, nV) + + integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta, gam + + call dgemm('N','N',nV,nV,nO, & + -1d0, cc_space_f_vo , size(cc_space_f_vo,1), & + t1 , size(t1,1), & + 0d0, g_vir, size(g_vir,1)) + + double precision, allocatable :: tmp_k(:), tmp_vo(:,:,:), tmp_vo2(:,:,:) + allocate(tmp_k(cholesky_mo_num)) + call dgemm('N','N', cholesky_mo_num, 1, nO*nV, 1.d0, & + cc_space_v_ov_chol, cholesky_mo_num, t1, nO*nV, 0.d0, tmp_k, cholesky_mo_num) + + call dgemm('T','N', nV*nV, 1, cholesky_mo_num, 2.d0, & + cc_space_v_vv_chol, cholesky_mo_num, tmp_k, cholesky_mo_num, 1.d0, & + g_vir, nV*nV) + deallocate(tmp_k) + + allocate(tmp_vo(cholesky_mo_num,nV,nO)) + call dgemm('N','T',cholesky_mo_num*nV, nO, nV, 1.d0, & + cc_space_v_vv_chol, cholesky_mo_num*nV, t1, nO, 0.d0, tmp_vo, cholesky_mo_num*nV) + + allocate(tmp_vo2(cholesky_mo_num,nO,nV)) + do beta=1,nV + do i=1,nO + do k=1,cholesky_mo_num + tmp_vo2(k,i,beta) = -tmp_vo(k,beta,i) + enddo + enddo + enddo + deallocate(tmp_vo) + + do beta = 1, nV + do a = 1, nV + g_vir(a,beta) = g_vir(a,beta) + H_vv(a,beta) + enddo + enddo + + call dgemm('T','N', nV, nV, nO*cholesky_mo_num, 1.d0, & + cc_space_v_ov_chol, cholesky_mo_num*nO, & + tmp_vo2, cholesky_mo_num*nO, 1.d0, g_vir, nV) + +end + +! J1 + +subroutine compute_J1_chol(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvoo,J1) + implicit none + + integer, intent(in) :: nO,nV + double precision, intent(in) :: t1(nO, nV) + double precision, intent(in) :: t2(nO, nO, nV, nV) + double precision, intent(in) :: v_ovvo(nO,nV,nV,nO), v_ovoo(nO,nV,nO,nO) + double precision, intent(in) :: v_vvoo(nV,nV,nO,nO) + double precision, intent(out) :: J1(nO, nV, nV, nO) + + integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta, gam + + double precision, allocatable :: X_ovoo(:,:,:,:), Y_ovov(:,:,:,:) + allocate(X_ovoo(nO,nV,nO,nO),Y_ovov(nO,nV,nO,nV)) + + !$omp parallel & + !$omp shared(nO,nV,J1,v_ovvo,v_ovoo,X_ovoo) & + !$omp private(i,j,a,u,beta) & + !$omp default(none) + do i = 1, nO + !$omp do + do beta = 1, nV + do a = 1, nV + do u = 1, nO + J1(u,a,beta,i) = v_ovvo(u,a,beta,i) + enddo + enddo + enddo + !$omp end do nowait + enddo + + !$omp do collapse(2) + do j = 1, nO + do i = 1, nO + do a = 1, nV + do u = 1, nO + X_ovoo(u,a,i,j) = v_ovoo(u,a,j,i) + enddo + enddo + enddo + enddo + !$omp end do + !$omp end parallel + + call dgemm('N','N',nO*nV*nO,nV,nO, & + -1d0, X_ovoo, size(X_ovoo,1) * size(X_ovoo,2) * size(X_ovoo,3), & + t1 , size(t1,1), & + 0d0, Y_ovov, size(Y_ovov,1) * size(Y_ovov,2) * size(Y_ovov,3)) + + !$omp parallel & + !$omp shared(nO,nV,J1,Y_ovov) & + !$omp private(i,beta,a,u) & + !$omp default(none) + do i = 1, nO + !$omp do + do beta = 1, nV + do a = 1, nV + do u = 1, nO + J1(u,a,beta,i) = J1(u,a,beta,i) + Y_ovov(u,a,i,beta) + enddo + enddo + enddo + !$omp end do nowait + enddo + !$omp end parallel + deallocate(X_ovoo) + + double precision, allocatable :: tmp_cc(:,:,:), J1_tmp(:,:,:,:) + allocate(tmp_cc(cholesky_mo_num,nV,nO), J1_tmp(nV,nO,nV,nO)) + + call dgemm('N','T', cholesky_mo_num*nV, nO, nV, 1.d0, & + cc_space_v_vv_chol, cholesky_mo_num*nV, & + t1, nO, & + 0.d0, tmp_cc, cholesky_mo_num*nV) + + call dgemm('T','N', nV*nO, nV*nO, cholesky_mo_num, 1.d0, & + tmp_cc, cholesky_mo_num, cc_space_v_vo_chol, cholesky_mo_num, & + 0.d0, J1_tmp, nV*nO) + + deallocate(tmp_cc) + + do i=1,nO + do b=1,nV + do a=1,nV + do u=1,nO + J1(u,a,b,i) = J1(u,a,b,i) + J1_tmp(b,u,a,i) + enddo + enddo + enddo + enddo + + deallocate(J1_tmp) + + !- cc_space_v_vvoo(a,b,i,j) * (0.5d0 * t2(u,j,b,beta) + t1(u,b) * t1(j,beta)) & + double precision, allocatable :: X_voov(:,:,:,:), Z_ovvo(:,:,:,:) + allocate(X_voov(nV,nO,nO,nV), Z_ovvo(nO,nV,nV,nO)) + !$omp parallel & + !$omp shared(nO,nV,t2,t1,Y_ovov,X_voov,v_vvoo) & + !$omp private(i,beta,a,u,b,j) & + !$omp default(none) + !$omp do + do b = 1, nV + do j = 1, nO + do beta = 1, nV + do u = 1, nO + Y_ovov(u,beta,j,b) = 0.5d0 * t2(u,j,b,beta) + t1(u,b) * t1(j,beta) + enddo + enddo + enddo + enddo + !$omp end do nowait + + !$omp do + do b = 1, nV + do j = 1, nO + do i = 1, nO + do a = 1, nV + X_voov(a,i,j,b) = v_vvoo(a,b,i,j) + enddo + enddo + enddo + enddo + !$omp end do + !$omp end parallel + + call dgemm('N','T',nO*nV,nV*nO,nO*nV, & + -1d0, Y_ovov, size(Y_ovov,1) * size(Y_ovov,2), & + X_voov, size(X_voov,1) * size(X_voov,2), & + 0d0, Z_ovvo, size(Z_ovvo,1) * size(Z_ovvo,2)) + deallocate(X_voov) + + double precision, allocatable :: X_ovvo(:,:,:,:), Y_vovo(:,:,:,:) + allocate(X_ovvo(nO,nV,nV,nO),Y_vovo(nV,nO,nV,nO)) + !$omp parallel & + !$omp shared(nO,nV,J1,Z_ovvo,t2,Y_vovo,v_vvoo,X_ovvo) & + !$omp private(i,beta,a,u,j,b) & + !$omp default(none) + do i = 1, nO + !$omp do + do beta = 1, nV + do a = 1, nV + do u = 1, nO + J1(u,a,beta,i) = J1(u,a,beta,i) + Z_ovvo(u,beta,a,i) + enddo + enddo + enddo + !$omp end do nowait + enddo + + !+ 0.5d0 * (2d0 * cc_space_v_vvoo(a,b,i,j) - cc_space_v_vvoo(b,a,i,j)) * t2(u,j,beta,b) + do j = 1, nO + !$omp do + do b = 1, nV + do i = 1, nO + do a = 1, nV + Y_vovo(a,i,b,j) = 0.5d0 * (2d0 * v_vvoo(a,b,i,j) - v_vvoo(b,a,i,j)) + enddo + enddo + enddo + !$omp end do nowait + enddo + + do j = 1, nO + !$omp do + do b = 1, nV + do beta = 1, nV + do u = 1, nO + X_ovvo(u,beta,b,j) = t2(u,j,beta,b) + enddo + enddo + enddo + !$omp end do nowait + enddo + !$omp end parallel + + call dgemm('N','T',nO*nV,nV*nO,nV*nO, & + 1d0, X_ovvo, size(X_ovvo,1) * size(X_ovvo,2), & + Y_vovo, size(Y_vovo,1) * size(Y_vovo,2), & + 0d0, Z_ovvo, size(Z_ovvo,1) * size(Z_ovvo,2)) + + !$omp parallel & + !$omp shared(nO,nV,J1,Z_ovvo) & + !$omp private(i,beta,a,u) & + !$omp default(none) + do i = 1, nO + !$omp do + do beta = 1, nV + do a = 1, nV + do u = 1, nO + J1(u,a,beta,i) = J1(u,a,beta,i) + Z_ovvo(u,beta,a,i) + enddo + enddo + enddo + !$omp end do nowait + enddo + !$omp end parallel + + deallocate(X_ovvo,Z_ovvo,Y_ovov) + +end + +! K1 + +subroutine compute_K1_chol(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov,K1) + + implicit none + + integer, intent(in) :: nO,nV + double precision, intent(in) :: t1(nO, nV) + double precision, intent(in) :: t2(nO, nO, nV, nV) + double precision, intent(in) :: v_vvoo(nV,nV,nO,nO), v_ovov(nO,nV,nO,nV) + double precision, intent(in) :: v_ovoo(nO,nV,nO,nO) + double precision, intent(out) :: K1(nO, nV, nO, nV) + + double precision, allocatable :: X(:,:,:,:), Y(:,:,:,:), Z(:,:,:,:) + + integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta, gam + + allocate(X(nV,nO,nV,nO),Y(nO,nV,nV,nO),Z(nO,nV,nV,nO)) + + !$omp parallel & + !$omp shared(nO,nV,K1,X,Y,v_vvoo,v_ovov,t1,t2) & + !$omp private(i,beta,a,u,j,b) & + !$omp default(none) + !$omp do + do beta = 1, nV + do i = 1, nO + do a = 1, nV + do u = 1, nO + K1(u,a,i,beta) = v_ovov(u,a,i,beta) + enddo + enddo + enddo + enddo + !$omp end do nowait + + do i = 1, nO + !$omp do + do a = 1, nV + do j = 1, nO + do b = 1, nV + X(b,j,a,i) = - v_vvoo(b,a,i,j) + enddo + enddo + enddo + !$omp end do nowait + enddo + + do j = 1, nO + !$omp do + do b = 1, nV + do beta = 1, nV + do u = 1, nO + Y(u,beta,b,j) = 0.5d0 * t2(u,j,b,beta) + t1(u,b) * t1(j,beta) + enddo + enddo + enddo + !$omp end do + enddo + !$omp end parallel + + call dgemm('N','N',nO*nV*nO,nV,nO, & + -1d0, v_ovoo, size(v_ovoo,1) * size(v_ovoo,2) * size(v_ovoo,3), & + t1 , size(t1,1), & + 1d0, K1 , size(K1,1) * size(K1,2) * size(K1,3)) + + double precision, allocatable :: K1tmp(:,:,:,:), t1v(:,:,:) + allocate(K1tmp(nO,nO,nV,nV), t1v(cholesky_mo_num,nO,nO)) + + call dgemm('N','T', cholesky_mo_num*nO, nO, nV, 1.d0, & + cc_space_v_ov_chol, cholesky_mo_num*nO, t1, nO, 0.d0, & + t1v, cholesky_mo_num*nO) + + call dgemm('T','N', nO*nO, nV*nV, cholesky_mo_num, 1.d0, & + t1v, cholesky_mo_num, cc_space_v_vv_chol, cholesky_mo_num, 0.d0, & + K1tmp, nO*nO) + + deallocate(t1v) + ! Y(u,beta,b,j) * X(b,j,a,i) = Z(u,beta,a,i) + call dgemm('N','N',nV*nO,nO*nV,nV*nO, & + 1d0, Y, size(Y,1) * size(Y,2), & + X, size(X,1) * size(X,2), & + 0d0, Z, size(Z,1) * size(Z,2)) + + !$omp parallel & + !$omp shared(nO,nV,K1,Z,K1tmp) & + !$omp private(i,beta,a,u) & + !$omp default(none) + !$omp do + do beta = 1, nV + do i = 1, nO + do a = 1, nV + do u = 1, nO + K1(u,a,i,beta) = K1(u,a,i,beta) + K1tmp(u,i,a,beta) + Z(u,beta,a,i) + enddo + enddo + enddo + enddo + !$omp end do + !$omp end parallel + + deallocate(K1tmp,X,Y,Z) + +end diff --git a/src/ccsd/ccsd_spin_orb_sub.irp.f b/src/ccsd/ccsd_spin_orb_sub.irp.f index a267cc45..09d6a0fe 100644 --- a/src/ccsd/ccsd_spin_orb_sub.irp.f +++ b/src/ccsd/ccsd_spin_orb_sub.irp.f @@ -241,7 +241,7 @@ subroutine run_ccsd_spin_orb call ccsd_energy_spin(nO,nV,t1,t2,F_ov,v_oovv,energy) call wall_time(tfi) - write(*,'(A3,I6,A3,F18.12,A3,F16.12,A3,1pE10.2,A3,1pE10.2,A2)') ' | ',nb_iter,' | ', & + write(*,'(A3,I6,A3,F18.12,A3,F16.12,A3,ES10.2,A3,ES10.2,A2)') ' | ',nb_iter,' | ', & uncorr_energy+energy,' | ', energy,' | ', max_r1,' | ', max_r2,' |' if (cc_dev) then print*,'Total:',tfi-tbi,'s' @@ -266,7 +266,7 @@ subroutine run_ccsd_spin_orb print*,'' write(*,'(A15,F18.12,A3)') ' E(CCSD) = ', uncorr_energy+energy, ' Ha' write(*,'(A15,F18.12,A3)') ' Correlation = ', energy, ' Ha' - write(*,'(A15,1pE10.2,A3)')' Conv = ', max_r + write(*,'(A15,ES10.2,A3)')' Conv = ', max_r print*,'' if (write_amplitudes) then diff --git a/src/ccsd/ccsd_t_space_orb_abc.irp.f b/src/ccsd/ccsd_t_space_orb_abc.irp.f index 1aab6bd7..12a71045 100644 --- a/src/ccsd/ccsd_t_space_orb_abc.irp.f +++ b/src/ccsd/ccsd_t_space_orb_abc.irp.f @@ -101,7 +101,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy) !$OMP PARALLEL PRIVATE(a,b,c,e) DEFAULT(SHARED) e = 0d0 - !$OMP DO SCHEDULE(dynamic) + !$OMP DO SCHEDULE(guided) do a = 1, nV do b = a+1, nV do c = b+1, nV diff --git a/src/ccsd/ccsd_t_space_orb_stoch.irp.f b/src/ccsd/ccsd_t_space_orb_stoch.irp.f index 31fe67ce..13fa4f1a 100644 --- a/src/ccsd/ccsd_t_space_orb_stoch.irp.f +++ b/src/ccsd/ccsd_t_space_orb_stoch.irp.f @@ -94,6 +94,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ enddo !$OMP END DO nowait + !$OMP BARRIER !$OMP END PARALLEL double precision, external :: ccsd_t_task_aba @@ -209,9 +210,9 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ Pabc(:) = 1.d0/Pabc(:) print '(A)', '' - print '(A)', ' +----------------------+--------------+----------+' - print '(A)', ' | E(CCSD(T)) | Error | % |' - print '(A)', ' +----------------------+--------------+----------+' + print '(A)', ' ======================= ============== ==========' + print '(A)', ' E(CCSD(T)) Error % ' + print '(A)', ' ======================= ============== ==========' call wall_time(t00) @@ -256,7 +257,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ if (imin >= bounds(2,isample)) then cycle endif - ieta = binary_search(waccu,(eta + dble(isample-1))/dble(nbuckets),Nabc) + ieta = binary_search(waccu,(eta + dble(isample-1))/dble(nbuckets),Nabc)+1 if (sampled(ieta) == -1_8) then sampled(ieta) = 0_8 @@ -280,9 +281,10 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ call wall_time(t01) if ((t01-t00 > 1.0d0).or.(imin >= Nabc)) then - t00 = t01 !$OMP TASKWAIT + call wall_time(t01) + t00 = t01 double precision :: ET, ET2 double precision :: energy_stoch, energy_det @@ -322,17 +324,20 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ energy = energy_det + energy_stoch - print '('' | '',F20.8, '' | '', E12.4,'' | '', F8.2,'' |'')', eccsd+energy, dsqrt(variance/(norm-1.d0)), 100.*real(Ncomputed)/real(Nabc) + print '('' '',F20.8, '' '', ES12.4,'' '', F8.2,'' '')', eccsd+energy, dsqrt(variance/(norm-1.d0)), 100.*real(Ncomputed)/real(Nabc) endif !$OMP END MASTER if (imin >= Nabc) exit enddo !$OMP END PARALLEL - print '(A)', ' +----------------------+--------------+----------+' + print '(A)', ' ======================= ============== ========== ' print '(A)', '' - deallocate(X_vovv,X_ooov,T_voov,T_oovv) + deallocate(X_vovv) + deallocate(X_ooov) + deallocate(T_voov) + deallocate(T_oovv) end diff --git a/src/cipsi/pt2_stoch_routines.irp.f b/src/cipsi/pt2_stoch_routines.irp.f index 7909007a..3b048c14 100644 --- a/src/cipsi/pt2_stoch_routines.irp.f +++ b/src/cipsi/pt2_stoch_routines.irp.f @@ -591,7 +591,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_ time-time0 ! Old print - !print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.1,1pE16.6,1pE16.6)', c, & + !print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.1,ES16.6,ES16.6)', c, & ! pt2_data % pt2(pt2_stoch_istate) +E, & ! pt2_data_err % pt2(pt2_stoch_istate), & ! pt2_data % variance(pt2_stoch_istate), & diff --git a/src/dav_general_mat/dav_diag_dressed_ext_rout.irp.f b/src/dav_general_mat/dav_diag_dressed_ext_rout.irp.f index 73608720..0dc939cb 100644 --- a/src/dav_general_mat/dav_diag_dressed_ext_rout.irp.f +++ b/src/dav_general_mat/dav_diag_dressed_ext_rout.irp.f @@ -331,7 +331,7 @@ subroutine davidson_general_ext_rout_diag_dressed(u_in,H_jj,Dress_jj,energies,sz !don't print continue else - write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter-1, to_print(1:2,1:N_st) + write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,ES11.3))') iter-1, to_print(1:2,1:N_st) endif ! Check convergence diff --git a/src/dav_general_mat/dav_double_dress_ext_rout.irp.f b/src/dav_general_mat/dav_double_dress_ext_rout.irp.f index e59d21d1..24f4fa10 100644 --- a/src/dav_general_mat/dav_double_dress_ext_rout.irp.f +++ b/src/dav_general_mat/dav_double_dress_ext_rout.irp.f @@ -405,7 +405,7 @@ subroutine dav_double_dressed(u_in,H_jj,Dress_jj,Dressing_vec,idx_dress,energies !don't print continue else - write(*,'(1X,I3,1X,100(1X,F16.10,1X,E11.3))') iter-1, to_print(1:2,1:N_st) + write(*,'(1X,I3,1X,100(1X,F16.10,1X,ES11.3))') iter-1, to_print(1:2,1:N_st) endif ! Check convergence diff --git a/src/dav_general_mat/dav_dressed_ext_rout.irp.f b/src/dav_general_mat/dav_dressed_ext_rout.irp.f index c045aa1a..cedaaf0a 100644 --- a/src/dav_general_mat/dav_dressed_ext_rout.irp.f +++ b/src/dav_general_mat/dav_dressed_ext_rout.irp.f @@ -398,7 +398,7 @@ subroutine davidson_general_ext_rout_dressed(u_in,H_jj,energies,sze,N_st,N_st_di !don't print continue else - write(*,'(1X,I3,1X,100(1X,F16.10,1X,E11.3))') iter-1, to_print(1:2,1:N_st) + write(*,'(1X,I3,1X,100(1X,F16.10,1X,ES11.3))') iter-1, to_print(1:2,1:N_st) endif ! Check convergence diff --git a/src/dav_general_mat/dav_ext_rout.irp.f b/src/dav_general_mat/dav_ext_rout.irp.f index 2621e3a9..deb7e3a9 100644 --- a/src/dav_general_mat/dav_ext_rout.irp.f +++ b/src/dav_general_mat/dav_ext_rout.irp.f @@ -316,7 +316,7 @@ subroutine davidson_general_ext_rout(u_in,H_jj,energies,sze,N_st,N_st_diag_in,co !don't print continue else - write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter-1, to_print(1:2,1:N_st) + write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,ES11.3))') iter-1, to_print(1:2,1:N_st) endif ! Check convergence diff --git a/src/dav_general_mat/dav_general.irp.f b/src/dav_general_mat/dav_general.irp.f index cd9124e6..9940bf1e 100644 --- a/src/dav_general_mat/dav_general.irp.f +++ b/src/dav_general_mat/dav_general.irp.f @@ -327,7 +327,7 @@ subroutine davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,conv !don't print continue else - write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter-1, to_print(1:2,1:N_st) + write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,ES11.3))') iter-1, to_print(1:2,1:N_st) endif ! Check convergence diff --git a/src/davidson/diagonalization_h_dressed.irp.f b/src/davidson/diagonalization_h_dressed.irp.f index 26853df9..b7179c18 100644 --- a/src/davidson/diagonalization_h_dressed.irp.f +++ b/src/davidson/diagonalization_h_dressed.irp.f @@ -457,7 +457,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia !don't print continue else - write(*,'(1X,I3,1X,100(1X,F16.10,1X,E11.3))') iter-1, to_print(1:2,1:N_st) + write(*,'(1X,I3,1X,100(1X,F16.10,1X,ES11.3))') iter-1, to_print(1:2,1:N_st) endif ! Check convergence diff --git a/src/davidson/diagonalization_hcsf_dressed.irp.f b/src/davidson/diagonalization_hcsf_dressed.irp.f index 0c3c6f92..fa8aff80 100644 --- a/src/davidson/diagonalization_hcsf_dressed.irp.f +++ b/src/davidson/diagonalization_hcsf_dressed.irp.f @@ -477,7 +477,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N !don't print continue else - write(*,'(1X,I3,1X,100(1X,F16.10,1X,E11.3))') iter-1, to_print(1:2,1:N_st) + write(*,'(1X,I3,1X,100(1X,F16.10,1X,ES11.3))') iter-1, to_print(1:2,1:N_st) endif ! Check convergence diff --git a/src/davidson/diagonalization_hs2_dressed.irp.f b/src/davidson/diagonalization_hs2_dressed.irp.f index 45258c1c..7b559925 100644 --- a/src/davidson/diagonalization_hs2_dressed.irp.f +++ b/src/davidson/diagonalization_hs2_dressed.irp.f @@ -611,7 +611,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_ !don't print continue else - write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter-1, to_print(1:3,1:N_st) + write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,ES11.3))') iter-1, to_print(1:3,1:N_st) endif ! Check convergence diff --git a/src/davidson/diagonalization_nonsym_h_dressed.irp.f b/src/davidson/diagonalization_nonsym_h_dressed.irp.f index 3ff060a6..96ca84ab 100644 --- a/src/davidson/diagonalization_nonsym_h_dressed.irp.f +++ b/src/davidson/diagonalization_nonsym_h_dressed.irp.f @@ -436,7 +436,7 @@ subroutine davidson_diag_nonsym_hjj(dets_in, u_in, H_jj, energies, dim_in, sze, !don't print continue else - write(*, '(1X, I3, 1X, 100(1X, F16.10, 1X, E11.3))') iter-1, to_print(1:2,1:N_st) + write(*, '(1X, I3, 1X, 100(1X, F16.10, 1X, ES11.3))') iter-1, to_print(1:2,1:N_st) endif ! Check convergence diff --git a/src/davidson_keywords/usef.irp.f b/src/davidson_keywords/usef.irp.f index fed2ba9b..7ca2d203 100644 --- a/src/davidson_keywords/usef.irp.f +++ b/src/davidson_keywords/usef.irp.f @@ -13,7 +13,9 @@ BEGIN_PROVIDER [ integer, nthreads_davidson ] character*(32) :: env call getenv('QP_NTHREADS_DAVIDSON',env) if (trim(env) /= '') then + call lock_io read(env,*) nthreads_davidson + call unlock_io call write_int(6,nthreads_davidson,'Target number of threads for ') endif END_PROVIDER diff --git a/src/determinants/density_matrix.irp.f b/src/determinants/density_matrix.irp.f index 1a1d92b5..ce4d96c2 100644 --- a/src/determinants/density_matrix.irp.f +++ b/src/determinants/density_matrix.irp.f @@ -117,7 +117,7 @@ END_PROVIDER !$OMP N_det_alpha_unique,N_det_beta_unique,irp_here) allocate(tmp_a(mo_num,mo_num,N_states), tmp_b(mo_num,mo_num,N_states) ) tmp_a = 0.d0 - !$OMP DO SCHEDULE(dynamic,64) + !$OMP DO SCHEDULE(guided) do k_a=1,N_det krow = psi_bilinear_matrix_rows(k_a) ASSERT (krow <= N_det_alpha_unique) @@ -173,7 +173,7 @@ END_PROVIDER deallocate(tmp_a) tmp_b = 0.d0 - !$OMP DO SCHEDULE(dynamic,64) + !$OMP DO SCHEDULE(guided) do k_b=1,N_det krow = psi_bilinear_matrix_transp_rows(k_b) ASSERT (krow <= N_det_alpha_unique) diff --git a/src/determinants/dipole_moments.irp.f b/src/determinants/dipole_moments.irp.f index 06fca0cd..e445c56b 100644 --- a/src/determinants/dipole_moments.irp.f +++ b/src/determinants/dipole_moments.irp.f @@ -66,9 +66,9 @@ END_PROVIDER write(*,'(i16)',advance='no') i end do write(*,*) '' - write(*,'(A17,100(1pE16.8))') 'x_dipole_moment = ',x_dipole_moment - write(*,'(A17,100(1pE16.8))') 'y_dipole_moment = ',y_dipole_moment - write(*,'(A17,100(1pE16.8))') 'z_dipole_moment = ',z_dipole_moment + write(*,'(A17,100(ES16.8))') 'x_dipole_moment = ',x_dipole_moment + write(*,'(A17,100(ES16.8))') 'y_dipole_moment = ',y_dipole_moment + write(*,'(A17,100(ES16.8))') 'z_dipole_moment = ',z_dipole_moment !print*, 'x_dipole_moment = ',x_dipole_moment !print*, 'y_dipole_moment = ',y_dipole_moment !print*, 'z_dipole_moment = ',z_dipole_moment diff --git a/src/determinants/h_apply.irp.f b/src/determinants/h_apply.irp.f index 078c2104..65f1a832 100644 --- a/src/determinants/h_apply.irp.f +++ b/src/determinants/h_apply.irp.f @@ -250,7 +250,7 @@ subroutine remove_duplicates_in_psi_det(found_duplicates) enddo !$OMP END DO - !$OMP DO schedule(dynamic,1024) + !$OMP DO schedule(guided,64) do i=1,N_det-1 if (duplicate(i)) then cycle diff --git a/src/determinants/s2.irp.f b/src/determinants/s2.irp.f index 2c1a8757..6dc49526 100644 --- a/src/determinants/s2.irp.f +++ b/src/determinants/s2.irp.f @@ -317,7 +317,7 @@ subroutine get_uJ_s2_uI(psi_keys_tmp,psi_coefs_tmp,n,nmax_coefs,nmax_keys,s2,nst !$OMP SHARED (ll,jj,psi_keys_tmp,psi_coefs_tmp,N_int,n,nstates)& !$OMP REDUCTION(+:accu) allocate(idx(0:n)) - !$OMP DO SCHEDULE(dynamic) + !$OMP DO SCHEDULE(guided) do i = n,1,-1 ! Better OMP scheduling call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,i),N_int,s2_tmp) accu += psi_coefs_tmp(i,ll) * s2_tmp * psi_coefs_tmp(i,jj) diff --git a/src/ezfio_files/NEED b/src/ezfio_files/NEED index d06d604c..1766924f 100644 --- a/src/ezfio_files/NEED +++ b/src/ezfio_files/NEED @@ -1,2 +1,3 @@ mpi zmq +utils diff --git a/src/ezfio_files/ezfio.irp.f b/src/ezfio_files/ezfio.irp.f index 4f53b173..7e414a04 100644 --- a/src/ezfio_files/ezfio.irp.f +++ b/src/ezfio_files/ezfio.irp.f @@ -5,7 +5,9 @@ BEGIN_PROVIDER [ character*(1024), ezfio_filename ] ! variable if it is set, or as the 1st argument of the command line. END_DOC - PROVIDE mpi_initialized + PROVIDE mpi_initialized output_wall_time_0 + + integer :: i ! Get the QPACKAGE_INPUT environment variable call getenv('QPACKAGE_INPUT',ezfio_filename) @@ -44,11 +46,14 @@ BEGIN_PROVIDER [ character*(1024), ezfio_filename ] END_PROVIDER BEGIN_PROVIDER [ character*(1024), ezfio_work_dir ] + use c_functions implicit none BEGIN_DOC ! EZFIO/work/ END_DOC - call ezfio_set_work_empty(.False.) + logical :: b + b = mkl_serv_intel_cpu_true() /= 1 + call ezfio_set_work_empty(b) ezfio_work_dir = trim(ezfio_filename)//'/work/' END_PROVIDER diff --git a/src/hartree_fock/fock_matrix_hf.irp.f b/src/hartree_fock/fock_matrix_hf.irp.f index 8c6658c5..a5ab6a60 100644 --- a/src/hartree_fock/fock_matrix_hf.irp.f +++ b/src/hartree_fock/fock_matrix_hf.irp.f @@ -190,47 +190,75 @@ END_PROVIDER deallocate(X) - ao_two_e_integral_beta_chol = ao_two_e_integral_alpha_chol + if (elec_alpha_num > elec_beta_num) then + ao_two_e_integral_beta_chol = ao_two_e_integral_alpha_chol + endif - allocate(X2(ao_num,ao_num,cholesky_ao_num,2)) + double precision :: rss + double precision :: memory_of_double + integer :: iblock + integer, parameter :: block_size = 32 + + rss = memory_of_double(ao_num*ao_num) + call check_mem(2.d0*block_size*rss, irp_here) + allocate(X2(ao_num,ao_num,block_size,2)) + allocate(X3(ao_num,block_size,ao_num,2)) + ! ao_two_e_integral_alpha_chol (l,s) -= cholesky_ao(l,m,j) * SCF_density_matrix_ao_beta (m,n) * cholesky_ao(n,s,j) - call dgemm('N','N',ao_num,ao_num*cholesky_ao_num,ao_num, 1.d0, & - SCF_density_matrix_ao_alpha, ao_num, & - cholesky_ao, ao_num, 0.d0, & - X2(1,1,1,1), ao_num) + do iblock=1,cholesky_ao_num,block_size - call dgemm('N','N',ao_num,ao_num*cholesky_ao_num,ao_num, 1.d0, & - SCF_density_matrix_ao_beta, ao_num, & - cholesky_ao, ao_num, 0.d0, & - X2(1,1,1,2), ao_num) + call dgemm('N','N',ao_num,ao_num*min(cholesky_ao_num-iblock+1,block_size),ao_num, 1.d0, & + SCF_density_matrix_ao_alpha, ao_num, & + cholesky_ao(1,1,iblock), ao_num, 0.d0, & + X2(1,1,1,1), ao_num) - allocate(X3(ao_num,cholesky_ao_num,ao_num,2)) + if (elec_alpha_num > elec_beta_num) then + call dgemm('N','N',ao_num,ao_num*min(cholesky_ao_num-iblock+1,block_size),ao_num, 1.d0, & + SCF_density_matrix_ao_beta, ao_num, & + cholesky_ao(1,1,iblock), ao_num, 0.d0, & + X2(1,1,1,2), ao_num) + + do s=1,ao_num + do j=1,min(cholesky_ao_num-iblock+1,block_size) + do m=1,ao_num + X3(m,j,s,1) = X2(m,s,j,1) + X3(m,j,s,2) = X2(m,s,j,2) + enddo + enddo + enddo + + else + + do s=1,ao_num + do j=1,min(cholesky_ao_num-iblock+1,block_size) + do m=1,ao_num + X3(m,j,s,1) = X2(m,s,j,1) + enddo + enddo + enddo + endif + + call dgemm('N','N',ao_num,ao_num,ao_num*min(cholesky_ao_num-iblock+1,block_size), -1.d0, & + cholesky_ao(1,1,iblock), ao_num, & + X3(1,1,1,1), ao_num*block_size, 1.d0, & + ao_two_e_integral_alpha_chol, ao_num) + + if (elec_alpha_num > elec_beta_num) then + call dgemm('N','N',ao_num,ao_num,ao_num*min(cholesky_ao_num-iblock+1,block_size), -1.d0, & + cholesky_ao(1,1,iblock), ao_num, & + X3(1,1,1,2), ao_num*block_size, 1.d0, & + ao_two_e_integral_beta_chol, ao_num) + endif - do s=1,ao_num - do j=1,cholesky_ao_num - do m=1,ao_num - X3(m,j,s,1) = X2(m,s,j,1) - X3(m,j,s,2) = X2(m,s,j,2) - enddo - enddo enddo - deallocate(X2) - - call dgemm('N','N',ao_num,ao_num,ao_num*cholesky_ao_num, -1.d0, & - cholesky_ao, ao_num, & - X3(1,1,1,1), ao_num*cholesky_ao_num, 1.d0, & - ao_two_e_integral_alpha_chol, ao_num) - - call dgemm('N','N',ao_num,ao_num,ao_num*cholesky_ao_num, -1.d0, & - cholesky_ao, ao_num, & - X3(1,1,1,2), ao_num*cholesky_ao_num, 1.d0, & - ao_two_e_integral_beta_chol, ao_num) - - deallocate(X3) + if (elec_alpha_num == elec_beta_num) then + ao_two_e_integral_beta_chol = ao_two_e_integral_alpha_chol + endif + deallocate(X2,X3) END_PROVIDER diff --git a/src/mo_optimization/first_gradient_opt.irp.f b/src/mo_optimization/first_gradient_opt.irp.f index d6918a00..f08b9d1f 100644 --- a/src/mo_optimization/first_gradient_opt.irp.f +++ b/src/mo_optimization/first_gradient_opt.irp.f @@ -111,7 +111,7 @@ subroutine first_gradient_opt(n,v_grad) if (debug) then print*,'Matrix containing the gradient :' do i = 1, mo_num - write(*,'(100(E12.5))') A(i,1:mo_num) + write(*,'(100(ES12.5))') A(i,1:mo_num) enddo endif diff --git a/src/mo_two_e_ints/cholesky.irp.f b/src/mo_two_e_ints/cholesky.irp.f index 32c0dccd..349f13b9 100644 --- a/src/mo_two_e_ints/cholesky.irp.f +++ b/src/mo_two_e_ints/cholesky.irp.f @@ -1,49 +1,51 @@ -BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_ao_num) ] +BEGIN_PROVIDER [ integer, cholesky_mo_num ] implicit none BEGIN_DOC - ! Cholesky vectors in MO basis + ! Number of Cholesky vectors in MO basis END_DOC - - integer :: k - - call set_multiple_levels_omp(.False.) - print *, 'AO->MO Transformation of Cholesky vectors' - !$OMP PARALLEL DO PRIVATE(k) - do k=1,cholesky_ao_num - call ao_to_mo(cholesky_ao(1,1,k),ao_num,cholesky_mo(1,1,k),mo_num) - enddo - !$OMP END PARALLEL DO - print *, '' - + cholesky_mo_num = cholesky_ao_num END_PROVIDER -BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_ao_num, mo_num, mo_num) ] +BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_mo_num) ] implicit none BEGIN_DOC ! Cholesky vectors in MO basis END_DOC - integer :: i,j,k - double precision, allocatable :: buffer(:,:) - - print *, 'AO->MO Transformation of Cholesky vectors .' + integer :: k, i, j call set_multiple_levels_omp(.False.) - !$OMP PARALLEL PRIVATE(i,j,k,buffer) - allocate(buffer(mo_num,mo_num)) - !$OMP DO SCHEDULE(static) - do k=1,cholesky_ao_num - call ao_to_mo(cholesky_ao(1,1,k),ao_num,buffer,mo_num) + !$OMP PARALLEL DO PRIVATE(k) + do k=1,cholesky_mo_num do j=1,mo_num do i=1,mo_num - cholesky_mo_transp(k,i,j) = buffer(i,j) + cholesky_mo(i,j,k) = cholesky_mo_transp(k,i,j) enddo enddo enddo - !$OMP END DO - deallocate(buffer) - !$OMP END PARALLEL - print *, '' + !$OMP END PARALLEL DO + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_mo_num, mo_num, mo_num) ] + implicit none + BEGIN_DOC + ! Cholesky vectors in MO basis + END_DOC + + double precision, allocatable :: X(:,:,:) + integer :: ierr + print *, 'AO->MO Transformation of Cholesky vectors' + + allocate(X(mo_num,cholesky_mo_num,ao_num), stat=ierr) + if (ierr /= 0) then + print *, irp_here, ': Allocation failed' + endif + call dgemm('T','N', ao_num*cholesky_mo_num, mo_num, ao_num, 1.d0, & + cholesky_ao, ao_num, mo_coef, ao_num, 0.d0, X, ao_num*cholesky_mo_num) + call dgemm('T','N', cholesky_mo_num*mo_num, mo_num, ao_num, 1.d0, & + X, ao_num, mo_coef, ao_num, 0.d0, cholesky_mo_transp, cholesky_mo_num*mo_num) + deallocate(X) END_PROVIDER diff --git a/src/mo_two_e_ints/integrals_3_index.irp.f b/src/mo_two_e_ints/integrals_3_index.irp.f index d807f619..eb05da84 100644 --- a/src/mo_two_e_ints/integrals_3_index.irp.f +++ b/src/mo_two_e_ints/integrals_3_index.irp.f @@ -13,14 +13,14 @@ if (do_ao_cholesky) then double precision, allocatable :: buffer_jj(:,:), buffer(:,:,:) - allocate(buffer_jj(cholesky_ao_num,mo_num), buffer(mo_num,mo_num,mo_num)) + allocate(buffer_jj(cholesky_mo_num,mo_num), buffer(mo_num,mo_num,mo_num)) do j=1,mo_num buffer_jj(:,j) = cholesky_mo_transp(:,j,j) enddo - call dgemm('T','N', mo_num*mo_num,mo_num,cholesky_ao_num, 1.d0, & - cholesky_mo_transp, cholesky_ao_num, & - buffer_jj, cholesky_ao_num, 0.d0, & + call dgemm('T','N', mo_num*mo_num,mo_num,cholesky_mo_num, 1.d0, & + cholesky_mo_transp, cholesky_mo_num, & + buffer_jj, cholesky_mo_num, 0.d0, & buffer, mo_num*mo_num) do k = 1, mo_num @@ -36,9 +36,9 @@ do j = 1, mo_num - call dgemm('T','N',mo_num,mo_num,cholesky_ao_num, 1.d0, & - cholesky_mo_transp(1,1,j), cholesky_ao_num, & - cholesky_mo_transp(1,1,j), cholesky_ao_num, 0.d0, & + call dgemm('T','N',mo_num,mo_num,cholesky_mo_num, 1.d0, & + cholesky_mo_transp(1,1,j), cholesky_mo_num, & + cholesky_mo_transp(1,1,j), cholesky_mo_num, 0.d0, & buffer_jj, mo_num) do k=1,mo_num diff --git a/src/mo_two_e_ints/mo_bi_integrals.irp.f b/src/mo_two_e_ints/mo_bi_integrals.irp.f index a461504e..0e77b6a2 100644 --- a/src/mo_two_e_ints/mo_bi_integrals.irp.f +++ b/src/mo_two_e_ints/mo_bi_integrals.irp.f @@ -37,7 +37,9 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ] call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map) print*, 'MO integrals provided' return - else + endif + + if (.not. do_direct_integrals) then PROVIDE ao_two_e_integrals_in_map endif @@ -90,6 +92,10 @@ subroutine four_idx_dgemm double precision, allocatable :: a1(:,:,:,:) double precision, allocatable :: a2(:,:,:,:) + if (ao_num > 1289) then + print *, irp_here, ': Integer overflow in ao_num**3' + endif + allocate (a1(ao_num,ao_num,ao_num,ao_num)) print *, 'Getting AOs' @@ -103,6 +109,7 @@ subroutine four_idx_dgemm enddo !$OMP END PARALLEL DO + print *, '1st transformation' ! 1st transformation allocate (a2(ao_num,ao_num,ao_num,mo_num)) @@ -166,11 +173,9 @@ subroutine four_idx_dgemm deallocate (a1) + call map_sort(mo_integrals_map) call map_unique(mo_integrals_map) - integer*8 :: get_mo_map_size, mo_map_size - mo_map_size = get_mo_map_size() - end subroutine subroutine add_integrals_to_map(mask_ijkl) @@ -250,7 +255,7 @@ subroutine add_integrals_to_map(mask_ijkl) call wall_time(wall_1) - size_buffer = min(ao_num*ao_num*ao_num,8000000) + size_buffer = min(ao_num*ao_num,8000000) print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+& ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core' @@ -443,11 +448,6 @@ subroutine add_integrals_to_map(mask_ijkl) !$OMP END PARALLEL call map_merge(mo_integrals_map) - call wall_time(wall_2) - call cpu_time(cpu_2) - integer*8 :: get_mo_map_size, mo_map_size - mo_map_size = get_mo_map_size() - deallocate(list_ijkl) @@ -465,51 +465,53 @@ subroutine add_integrals_to_map_cholesky integer :: size_buffer, n_integrals size_buffer = min(mo_num*mo_num*mo_num,16000000) - double precision, allocatable :: Vtmp(:,:,:,:) + double precision, allocatable :: Vtmp(:,:,:) integer(key_kind) , allocatable :: buffer_i(:) real(integral_kind), allocatable :: buffer_value(:) - if (.True.) then - ! In-memory transformation + call set_multiple_levels_omp(.False.) - allocate (Vtmp(mo_num,mo_num,mo_num,mo_num)) + !$OMP PARALLEL DEFAULT(SHARED) & + !$OMP PRIVATE(i,j,k,l,n_integrals,buffer_value, buffer_i, Vtmp) + allocate (buffer_i(size_buffer), buffer_value(size_buffer)) + allocate (Vtmp(mo_num,mo_num,mo_num)) + n_integrals = 0 - call dgemm('N','T',mo_num*mo_num,mo_num*mo_num,cholesky_ao_num,1.d0, & - cholesky_mo, mo_num*mo_num, & - cholesky_mo, mo_num*mo_num, 0.d0, & + !$OMP DO SCHEDULE(dynamic) + do l=1,mo_num + call dgemm('T','N',mo_num*mo_num,mo_num,cholesky_mo_num,1.d0, & + cholesky_mo_transp, cholesky_mo_num, & + cholesky_mo_transp(1,1,l), cholesky_mo_num, 0.d0, & Vtmp, mo_num*mo_num) - !$OMP PARALLEL PRIVATE(i,j,k,l,n_integrals,buffer_value, buffer_i) - allocate (buffer_i(size_buffer), buffer_value(size_buffer)) - n_integrals = 0 - !$OMP DO - do l=1,mo_num - do k=1,l - do j=1,mo_num - do i=1,j - if (abs(Vtmp(i,j,k,l)) > mo_integrals_threshold) then - n_integrals += 1 - buffer_value(n_integrals) = Vtmp(i,j,k,l) - !DIR$ FORCEINLINE - call mo_two_e_integrals_index(i,k,j,l,buffer_i(n_integrals)) - if (n_integrals == size_buffer) then - call map_append(mo_integrals_map, buffer_i, buffer_value, n_integrals) - n_integrals = 0 - endif + do k=1,l + do j=1,mo_num + do i=1,j + if (dabs(Vtmp(i,j,k)) > mo_integrals_threshold) then + n_integrals = n_integrals + 1 + buffer_value(n_integrals) = Vtmp(i,j,k) + !DIR$ FORCEINLINE + call mo_two_e_integrals_index(i,k,j,l,buffer_i(n_integrals)) + if (n_integrals == size_buffer) then + call map_append(mo_integrals_map, buffer_i, buffer_value, n_integrals) + n_integrals = 0 endif - enddo + endif enddo enddo enddo - !$OMP END DO + enddo + !$OMP END DO NOWAIT + + if (n_integrals > 0) then call map_append(mo_integrals_map, buffer_i, buffer_value, n_integrals) - deallocate(buffer_i, buffer_value) - !$OMP END PARALLEL - - deallocate(Vtmp) - call map_unique(mo_integrals_map) - endif + deallocate(buffer_i, buffer_value, Vtmp) + !$OMP BARRIER + !$OMP END PARALLEL + + call map_sort(mo_integrals_map) + call map_unique(mo_integrals_map) end @@ -580,6 +582,9 @@ subroutine add_integrals_to_map_three_indices(mask_ijk) return endif + if (ao_num > 1289) then + print *, irp_here, ': Integer overflow in ao_num**3' + endif size_buffer = min(ao_num*ao_num*ao_num,16000000) print*, 'Providing the molecular integrals ' print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+& @@ -855,6 +860,9 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl) call bitstring_to_list( mask_ijkl(1,3), list_ijkl(1,3), n_k, N_int ) call bitstring_to_list( mask_ijkl(1,4), list_ijkl(1,4), n_l, N_int ) + if (ao_num > 1289) then + print *, irp_here, ': Integer overflow in ao_num**3' + endif size_buffer = min(ao_num*ao_num*ao_num,16000000) print*, 'Providing the molecular integrals ' print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+& @@ -1350,16 +1358,29 @@ END_PROVIDER ! mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij END_DOC - integer :: i,j + integer :: i,j,k double precision :: get_two_e_integral if (do_ao_cholesky) then + double precision, allocatable :: buffer(:,:) + allocate (buffer(cholesky_mo_num,mo_num)) + do k=1,cholesky_mo_num + do i=1,mo_num + buffer(k,i) = cholesky_mo_transp(k,i,i) + enddo + enddo + call dgemm('T','N',mo_num,mo_num,cholesky_mo_num,1.d0, & + buffer, cholesky_mo_num, buffer, cholesky_mo_num, 0.d0, mo_two_e_integrals_jj, mo_num) + deallocate(buffer) + do j=1,mo_num do i=1,mo_num - !TODO: use dgemm - mo_two_e_integrals_jj(i,j) = sum(cholesky_mo_transp(:,i,i)*cholesky_mo_transp(:,j,j)) - mo_two_e_integrals_jj_exchange(i,j) = sum(cholesky_mo_transp(:,i,j)*cholesky_mo_transp(:,j,i)) + mo_two_e_integrals_jj_exchange(i,j) = 0.d0 + do k=1,cholesky_mo_num + mo_two_e_integrals_jj_exchange(i,j) = mo_two_e_integrals_jj_exchange(i,j) + & + cholesky_mo_transp(k,i,j)*cholesky_mo_transp(k,j,i) + enddo enddo enddo diff --git a/src/tc_bi_ortho/print_tc_dump.irp.f b/src/tc_bi_ortho/print_tc_dump.irp.f index 868de444..37dfe051 100644 --- a/src/tc_bi_ortho/print_tc_dump.irp.f +++ b/src/tc_bi_ortho/print_tc_dump.irp.f @@ -62,7 +62,7 @@ subroutine KMat_tilde_dump() do j = 1, mo_num do i = 1, mo_num ! TCHint convention - write(33, '(E15.7, 4X, 4(I4, 2X))') mo_bi_ortho_tc_two_e_chemist(j,i,l,k), i, j, k, l + write(33, '(ES15.7, 4X, 4(I4, 2X))') mo_bi_ortho_tc_two_e_chemist(j,i,l,k), i, j, k, l enddo enddo enddo @@ -71,7 +71,7 @@ subroutine KMat_tilde_dump() do j = 1, mo_num do i = 1, mo_num ! TCHint convention - write(33, '(E15.7, 4X, 4(I4, 2X))') mo_bi_ortho_tc_one_e(i,j), i, j, 0, 0 + write(33, '(ES15.7, 4X, 4(I4, 2X))') mo_bi_ortho_tc_one_e(i,j), i, j, 0, 0 enddo enddo @@ -128,7 +128,7 @@ subroutine ERI_dump() do k = 1, mo_num do j = 1, mo_num do i = 1, mo_num - write(33, '(4(I4, 2X), 4X, E15.7)') i, j, k, l, a1(i,j,k,l) + write(33, '(4(I4, 2X), 4X, ES15.7)') i, j, k, l, a1(i,j,k,l) enddo enddo enddo @@ -167,8 +167,8 @@ subroutine LMat_tilde_dump() !write(33, '(6(I4, 2X), 4X, E15.7)') i, j, k, l, m, n, integral ! TCHint convention if(dabs(integral).gt.1d-10) then - write(33, '(E15.7, 4X, 6(I4, 2X))') -integral/3.d0, i, j, k, l, m, n - !write(33, '(E15.7, 4X, 6(I4, 2X))') -integral/3.d0, l, m, n, i, j, k + write(33, '(ES15.7, 4X, 6(I4, 2X))') -integral/3.d0, i, j, k, l, m, n + !write(33, '(ES15.7, 4X, 6(I4, 2X))') -integral/3.d0, l, m, n, i, j, k endif enddo enddo diff --git a/src/tc_scf/molden_lr_mos.irp.f b/src/tc_scf/molden_lr_mos.irp.f index b86009ee..98c7b230 100644 --- a/src/tc_scf/molden_lr_mos.irp.f +++ b/src/tc_scf/molden_lr_mos.irp.f @@ -72,7 +72,7 @@ subroutine molden_lr write(i_unit_output,*) character_shell, ao_prim_num(i_ao), '1.00' do k = 1, ao_prim_num(i_ao) i_prim +=1 - write(i_unit_output,'(E20.10,2X,E20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k) + write(i_unit_output,'(ES20.10,2X,ES20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k) enddo l = i_ao do while ( ao_l(l) == ao_l(i_ao) ) @@ -170,7 +170,7 @@ subroutine molden_lr write (i_unit_output,*) 'Spin= Alpha' write (i_unit_output,*) 'Occup=', mo_occ(i) do j=1,ao_num - write(i_unit_output, '(I6,2X,E20.10)') j, mo_r_coef(iorder(j),i) + write(i_unit_output, '(I6,2X,ES20.10)') j, mo_r_coef(iorder(j),i) enddo write (i_unit_output,*) 'Sym= 1' @@ -178,7 +178,7 @@ subroutine molden_lr write (i_unit_output,*) 'Spin= Alpha' write (i_unit_output,*) 'Occup=', mo_occ(i) do j=1,ao_num - write(i_unit_output, '(I6,2X,E20.10)') j, mo_l_coef(iorder(j),i) + write(i_unit_output, '(I6,2X,ES20.10)') j, mo_l_coef(iorder(j),i) enddo enddo close(i_unit_output) @@ -235,7 +235,7 @@ subroutine molden_l() write(i_unit_output,*) character_shell, ao_prim_num(i_ao), '1.00' do k = 1, ao_prim_num(i_ao) i_prim +=1 - write(i_unit_output,'(E20.10,2X,E20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k) + write(i_unit_output,'(ES20.10,2X,ES20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k) enddo l = i_ao do while ( ao_l(l) == ao_l(i_ao) ) @@ -333,7 +333,7 @@ subroutine molden_l() write (i_unit_output,*) 'Spin= Alpha' write (i_unit_output,*) 'Occup=', mo_occ(i) do j=1,ao_num - write(i_unit_output, '(I6,2X,E20.10)') j, mo_l_coef(iorder(j),i) + write(i_unit_output, '(I6,2X,ES20.10)') j, mo_l_coef(iorder(j),i) enddo enddo close(i_unit_output) @@ -390,7 +390,7 @@ subroutine molden_r() write(i_unit_output,*) character_shell, ao_prim_num(i_ao), '1.00' do k = 1, ao_prim_num(i_ao) i_prim +=1 - write(i_unit_output,'(E20.10,2X,E20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k) + write(i_unit_output,'(ES20.10,2X,ES20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k) enddo l = i_ao do while ( ao_l(l) == ao_l(i_ao) ) @@ -488,7 +488,7 @@ subroutine molden_r() write (i_unit_output,*) 'Spin= Alpha' write (i_unit_output,*) 'Occup=', mo_occ(i) do j=1,ao_num - write(i_unit_output, '(I6,2X,E20.10)') j, mo_r_coef(iorder(j),i) + write(i_unit_output, '(I6,2X,ES20.10)') j, mo_r_coef(iorder(j),i) enddo enddo close(i_unit_output) diff --git a/src/tools/molden.irp.f b/src/tools/molden.irp.f index 830a141e..e5902a6f 100644 --- a/src/tools/molden.irp.f +++ b/src/tools/molden.irp.f @@ -44,7 +44,7 @@ program molden write(i_unit_output,*) character_shell, ao_prim_num(i_ao), '1.00' do k = 1, ao_prim_num(i_ao) i_prim +=1 - write(i_unit_output,'(E20.10,2X,E20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k) + write(i_unit_output,'(ES20.10,2X,ES20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k) enddo l = i_ao do while ( ao_l(l) == ao_l(i_ao) ) @@ -142,7 +142,7 @@ program molden write (i_unit_output,*) 'Spin= Alpha' write (i_unit_output,*) 'Occup=', mo_occ(i) do j=1,ao_num - write(i_unit_output, '(I6,2X,E20.10)') j, mo_coef(iorder(j),i) + write(i_unit_output, '(I6,2X,ES20.10)') j, mo_coef(iorder(j),i) enddo enddo close(i_unit_output) diff --git a/src/tools/print_ci_vectors.irp.f b/src/tools/print_ci_vectors.irp.f index 97dfdc0b..d5f86213 100644 --- a/src/tools/print_ci_vectors.irp.f +++ b/src/tools/print_ci_vectors.irp.f @@ -28,7 +28,7 @@ subroutine routine do i = 1, N_det print *, 'Determinant ', i call debug_det(psi_det(1,1,i),N_int) - print '(4E20.12,X)', (psi_coef(i,k), k=1,N_states) + print '(4ES20.12,X)', (psi_coef(i,k), k=1,N_states) print *, '' print *, '' enddo diff --git a/src/utils/c_functions.f90 b/src/utils/c_functions.f90 index 65d4ad62..a9c8900b 100644 --- a/src/utils/c_functions.f90 +++ b/src/utils/c_functions.f90 @@ -57,6 +57,12 @@ module c_functions end subroutine sscanf_sd_c end interface + interface + integer(kind=c_int) function mkl_serv_intel_cpu_true() bind(C) + use iso_c_binding + end function + end interface + contains integer function atoi(a) @@ -131,4 +137,3 @@ subroutine usleep(us) call usleep_c(u) end subroutine usleep - diff --git a/src/utils/fast_mkl.c b/src/utils/fast_mkl.c new file mode 100644 index 00000000..aa1f82f1 --- /dev/null +++ b/src/utils/fast_mkl.c @@ -0,0 +1,5 @@ +int mkl_serv_intel_cpu_true() { + return 1; +} + + diff --git a/src/utils/format_w_error.irp.f b/src/utils/format_w_error.irp.f index 7f7458b6..c253456e 100644 --- a/src/utils/format_w_error.irp.f +++ b/src/utils/format_w_error.irp.f @@ -39,7 +39,7 @@ subroutine format_w_error(value,error,size_nb,max_nb_digits,format_value,str_err write(str_size,'(I3)') size_nb ! Error - write(str_exp,'(1pE20.0)') error + write(str_exp,'(ES20.0)') error str_error = trim(adjustl(str_exp)) ! Number of digit: Y (FX.Y) from the exponent diff --git a/src/utils/fortran_mmap.c b/src/utils/fortran_mmap.c index 52df2476..e8d85a2f 100644 --- a/src/utils/fortran_mmap.c +++ b/src/utils/fortran_mmap.c @@ -9,7 +9,6 @@ void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only) { - int i; int fd; int result; void* map; @@ -22,11 +21,7 @@ void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only) perror("Error opening mmap file for reading"); exit(EXIT_FAILURE); } - map = mmap(NULL, bytes, PROT_READ, MAP_SHARED | MAP_HUGETLB, fd, 0); - if (map == MAP_FAILED) { - /* try again without huge pages */ - map = mmap(NULL, bytes, PROT_READ, MAP_SHARED, fd, 0); - } + map = mmap(NULL, bytes, PROT_READ, MAP_SHARED, fd, 0); } else { @@ -53,16 +48,12 @@ void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only) exit(EXIT_FAILURE); } - map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED | MAP_HUGETLB, fd, 0); - if (map == MAP_FAILED) { - /* try again without huge pages */ - map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED, fd, 0); - } + map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED, fd, 0); } if (map == MAP_FAILED) { close(fd); - printf("%s:\n", filename); + printf("%s: %lu\n", filename, bytes); perror("Error mmapping the file"); exit(EXIT_FAILURE); } diff --git a/src/utils/linear_algebra.irp.f b/src/utils/linear_algebra.irp.f index 76a539a6..314ad4f6 100644 --- a/src/utils/linear_algebra.irp.f +++ b/src/utils/linear_algebra.irp.f @@ -1565,7 +1565,7 @@ subroutine nullify_small_elements(m,n,A,LDA,thresh) ! Remove tiny elements do j=1,n do i=1,m - if ( dabs(A(i,j) * amax) < thresh ) then + if ( (dabs(A(i,j) * amax) < thresh).or.(dabs(A(i,j)) < 1.d-99) ) then A(i,j) = 0.d0 endif enddo @@ -1661,7 +1661,15 @@ subroutine restore_symmetry(m,n,A,LDA,thresh) ! Update i i = i + 1 enddo - copy(i:) = 0.d0 + + ! To nullify the remaining elements that are below the threshold + if (i == sze) then + if (-copy(i) <= thresh) then + copy(i) = 0d0 + endif + else + copy(i:) = 0.d0 + endif !$OMP PARALLEL if (sze>10000) & !$OMP SHARED(m,sze,copy_sign,copy,key,A,ii,jj) & diff --git a/src/utils/map_functions.irp.f b/src/utils/map_functions.irp.f index cd3b28a8..97d0e8bf 100644 --- a/src/utils/map_functions.irp.f +++ b/src/utils/map_functions.irp.f @@ -11,6 +11,10 @@ subroutine map_save_to_disk(filename,map) integer*8 :: n_elements n_elements = int(map % n_elements,8) + if (n_elements <= 0) then + print *, 'Unable to write map to disk: n_elements = ', n_elements + stop -1 + endif if (map % consolidated) then diff --git a/src/utils/memory.irp.f b/src/utils/memory.irp.f index 115b2cbe..41ec0428 100644 --- a/src/utils/memory.irp.f +++ b/src/utils/memory.irp.f @@ -4,8 +4,10 @@ BEGIN_PROVIDER [ integer, qp_max_mem ] ! Maximum memory in Gb END_DOC character*(128) :: env + integer, external :: get_total_available_memory - qp_max_mem = 2000 + qp_max_mem = get_total_available_memory() + call write_int(6,qp_max_mem,'Total available memory (GB)') call getenv('QP_MAXMEM',env) if (trim(env) /= '') then call lock_io() @@ -97,16 +99,15 @@ subroutine check_mem(rss_in,routine) END_DOC double precision, intent(in) :: rss_in character*(*) :: routine - double precision :: rss - !$OMP CRITICAL - call resident_memory(rss) - rss += rss_in - if (int(rss)+1 > qp_max_mem) then + double precision :: mem + call total_memory(mem) + mem += rss_in + if (mem > qp_max_mem) then + call print_memory_usage() print *, 'Not enough memory: aborting in ', routine - print *, int(rss)+1, ' GB required' + print *, mem, ' GB required' stop -1 endif - !$OMP END CRITICAL end subroutine print_memory_usage() @@ -122,3 +123,35 @@ subroutine print_memory_usage() '.. >>>>> [ RES MEM : ', rss , & ' GB ] [ VIRT MEM : ', mem, ' GB ] <<<<< ..' end + +integer function get_total_available_memory() result(res) + implicit none + BEGIN_DOC +! Returns the total available memory on the current machine + END_DOC + + character(len=128) :: line + integer :: status + integer :: iunit + integer*8, parameter :: KB = 1024 + integer*8, parameter :: GiB = 1024**3 + integer, external :: getUnitAndOpen + + iunit = getUnitAndOpen('/proc/meminfo','r') + + res = 512 + do + read(iunit, '(A)', END=10) line + if (line(1:10) == "MemTotal: ") then + read(line(11:), *, ERR=20) res + res = int((res*KB) / GiB,4) + exit + 20 continue + end if + end do + 10 continue + close(iunit) + +end function get_total_available_memory + + diff --git a/src/utils/mmap.f90 b/src/utils/mmap.f90 index 49147283..41e60224 100644 --- a/src/utils/mmap.f90 +++ b/src/utils/mmap.f90 @@ -46,7 +46,13 @@ module mmap_module integer(c_size_t) :: length integer(c_int) :: fd_ - length = PRODUCT( shape(:) ) * bytes + integer :: i + + length = int(bytes,8) + do i=1,size(shape) + length = length * shape(i) + enddo + if (read_only) then map = c_mmap_fortran( trim(filename)//char(0), length, fd_, 1) else @@ -66,7 +72,12 @@ module mmap_module integer(c_size_t) :: length integer(c_int) :: fd_ - length = PRODUCT( shape(:) ) * bytes + integer :: i + + length = int(bytes,8) + do i=1,size(shape) + length = length * shape(i) + enddo fd_ = fd call c_munmap_fortran( length, fd_, map) end subroutine @@ -82,7 +93,12 @@ module mmap_module integer(c_size_t) :: length integer(c_int) :: fd_ - length = PRODUCT( shape(:) ) * bytes + integer :: i + + length = int(bytes,8) + do i=1,size(shape) + length = length * shape(i) + enddo fd_ = fd call c_msync_fortran( length, fd_, map) end subroutine diff --git a/src/utils_cc/mo_integrals_cc.irp.f b/src/utils_cc/mo_integrals_cc.irp.f index dafcf7af..b2b68d05 100644 --- a/src/utils_cc/mo_integrals_cc.irp.f +++ b/src/utils_cc/mo_integrals_cc.irp.f @@ -48,32 +48,31 @@ subroutine gen_v_space(n1,n2,n3,n4,list1,list2,list3,list4,v) integer :: i1,i2,i3,i4,idx1,idx2,idx3,idx4,k if (do_ao_cholesky) then - double precision, allocatable :: buffer(:,:,:) - !$OMP PARALLEL & - !$OMP SHARED(n1,n2,n3,n4,list1,list2,list3,list4,v,mo_num,cholesky_mo_transp,cholesky_ao_num) & - !$OMP PRIVATE(i1,i2,i3,i4,idx1,idx2,idx3,idx4,k,buffer)& - !$OMP DEFAULT(NONE) - allocate(buffer(mo_num,mo_num,mo_num)) - !$OMP DO + double precision, allocatable :: buffer(:,:,:,:) + double precision, allocatable :: v1(:,:,:), v2(:,:,:) + allocate(v1(cholesky_mo_num,n1,n3), v2(cholesky_mo_num,n2,n4)) + allocate(buffer(n1,n3,n2,n4)) + + call gen_v_space_chol(n1,n3,list1,list3,v1,cholesky_mo_num) + call gen_v_space_chol(n2,n4,list2,list4,v2,cholesky_mo_num) + + call dgemm('T','N', n1*n3, n2*n4, cholesky_mo_num, 1.d0, & + v1, cholesky_mo_num, & + v2, cholesky_mo_num, 0.d0, buffer, n1*n3) + + deallocate(v1,v2) + + !$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4) do i4 = 1, n4 - idx4 = list4(i4) - call dgemm('T','N', mo_num*mo_num, mo_num, cholesky_ao_num, 1.d0, & - cholesky_mo_transp, cholesky_ao_num, & - cholesky_mo_transp(1,1,idx4), cholesky_ao_num, 0.d0, buffer, mo_num*mo_num) - do i2 = 1, n2 - idx2 = list2(i2) - do i3 = 1, n3 - idx3 = list3(i3) + do i3 = 1, n3 + do i2 = 1, n2 do i1 = 1, n1 - idx1 = list1(i1) - v(i1,i2,i3,i4) = buffer(idx1,idx3,idx2) + v(i1,i2,i3,i4) = buffer(i1,i3,i2,i4) enddo enddo enddo enddo - !$OMP END DO - deallocate(buffer) - !$OMP END PARALLEL + !$OMP END PARALLEL DO else double precision :: get_two_e_integral @@ -105,6 +104,30 @@ subroutine gen_v_space(n1,n2,n3,n4,list1,list2,list3,list4,v) end +subroutine gen_v_space_chol(n1,n3,list1,list3,v,ldv) + + implicit none + + integer, intent(in) :: n1,n3,ldv + integer, intent(in) :: list1(n1),list3(n3) + double precision, intent(out) :: v(ldv,n1,n3) + + integer :: i1,i3,idx1,idx3,k + + !$OMP PARALLEL DO PRIVATE(i1,i3,idx1,idx3,k) + do i3=1,n3 + idx3 = list3(i3) + do i1=1,n1 + idx1 = list1(i1) + do k=1,cholesky_mo_num + v(k,i1,i3) = cholesky_mo_transp(k,idx1,idx3) + enddo + enddo + enddo + !$OMP END PARALLEL DO + +end + ! full BEGIN_PROVIDER [double precision, cc_space_v, (mo_num,mo_num,mo_num,mo_num)] @@ -112,16 +135,17 @@ BEGIN_PROVIDER [double precision, cc_space_v, (mo_num,mo_num,mo_num,mo_num)] if (do_ao_cholesky) then integer :: i1,i2,i3,i4 double precision, allocatable :: buffer(:,:,:) + call set_multiple_levels_omp(.False.) !$OMP PARALLEL & - !$OMP SHARED(cc_space_v,mo_num,cholesky_mo_transp,cholesky_ao_num) & + !$OMP SHARED(cc_space_v,mo_num,cholesky_mo_transp,cholesky_mo_num) & !$OMP PRIVATE(i1,i2,i3,i4,k,buffer)& !$OMP DEFAULT(NONE) allocate(buffer(mo_num,mo_num,mo_num)) !$OMP DO do i4 = 1, mo_num - call dgemm('T','N', mo_num*mo_num, mo_num, cholesky_ao_num, 1.d0, & - cholesky_mo_transp, cholesky_ao_num, & - cholesky_mo_transp(1,1,i4), cholesky_ao_num, 0.d0, buffer, mo_num*mo_num) + call dgemm('T','N', mo_num*mo_num, mo_num, cholesky_mo_num, 1.d0, & + cholesky_mo_transp, cholesky_mo_num, & + cholesky_mo_transp(1,1,i4), cholesky_mo_num, 0.d0, buffer, mo_num*mo_num) do i2 = 1, mo_num do i3 = 1, mo_num do i1 = 1, mo_num @@ -166,7 +190,40 @@ BEGIN_PROVIDER [double precision, cc_space_v_oooo, (cc_nOa, cc_nOa, cc_nOa, cc_n implicit none - call gen_v_space(cc_nOa,cc_nOa,cc_nOa,cc_nOa, cc_list_occ,cc_list_occ,cc_list_occ,cc_list_occ, cc_space_v_oooo) + if (do_ao_cholesky) then + + integer :: i1, i2, i3, i4 + integer :: n1, n2, n3, n4 + + n1 = size(cc_space_v_oooo,1) + n2 = size(cc_space_v_oooo,2) + n3 = size(cc_space_v_oooo,3) + n4 = size(cc_space_v_oooo,4) + + double precision, allocatable :: buffer(:,:,:,:) + allocate(buffer(n1,n3,n2,n4)) + + call dgemm('T','N', n1*n3, n2*n4, cholesky_mo_num, 1.d0, & + cc_space_v_oo_chol, cholesky_mo_num, & + cc_space_v_oo_chol, cholesky_mo_num, 0.d0, buffer, n1*n3) + + !$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4) COLLAPSE(2) + do i4 = 1, n4 + do i3 = 1, n3 + do i2 = 1, n2 + do i1 = 1, n1 + cc_space_v_oooo(i1,i2,i3,i4) = buffer(i1,i3,i2,i4) + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + + deallocate(buffer) + + else + call gen_v_space(cc_nOa,cc_nOa,cc_nOa,cc_nOa, cc_list_occ,cc_list_occ,cc_list_occ,cc_list_occ, cc_space_v_oooo) + endif END_PROVIDER @@ -176,7 +233,40 @@ BEGIN_PROVIDER [double precision, cc_space_v_vooo, (cc_nVa, cc_nOa, cc_nOa, cc_n implicit none - call gen_v_space(cc_nVa,cc_nOa,cc_nOa,cc_nOa, cc_list_vir,cc_list_occ,cc_list_occ,cc_list_occ, cc_space_v_vooo) + if (do_ao_cholesky) then + + integer :: i1, i2, i3, i4 + integer :: n1, n2, n3, n4 + + n1 = size(cc_space_v_vooo,1) + n2 = size(cc_space_v_vooo,2) + n3 = size(cc_space_v_vooo,3) + n4 = size(cc_space_v_vooo,4) + + double precision, allocatable :: buffer(:,:,:,:) + allocate(buffer(n1,n3,n2,n4)) + + call dgemm('T','N', n1*n3, n2*n4, cholesky_mo_num, 1.d0, & + cc_space_v_vo_chol, cholesky_mo_num, & + cc_space_v_oo_chol, cholesky_mo_num, 0.d0, buffer, n1*n3) + + !$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4) COLLAPSE(2) + do i4 = 1, n4 + do i3 = 1, n3 + do i2 = 1, n2 + do i1 = 1, n1 + cc_space_v_vooo(i1,i2,i3,i4) = buffer(i1,i3,i2,i4) + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + + deallocate(buffer) + + else + call gen_v_space(cc_nVa,cc_nOa,cc_nOa,cc_nOa, cc_list_vir,cc_list_occ,cc_list_occ,cc_list_occ, cc_space_v_vooo) + endif END_PROVIDER @@ -186,7 +276,32 @@ BEGIN_PROVIDER [double precision, cc_space_v_ovoo, (cc_nOa, cc_nVa, cc_nOa, cc_n implicit none - call gen_v_space(cc_nOa,cc_nVa,cc_nOa,cc_nOa, cc_list_occ,cc_list_vir,cc_list_occ,cc_list_occ, cc_space_v_ovoo) + + if (do_ao_cholesky) then + + integer :: i1, i2, i3, i4 + integer :: n1, n2, n3, n4 + + n1 = size(cc_space_v_ovoo,1) + n2 = size(cc_space_v_ovoo,2) + n3 = size(cc_space_v_ovoo,3) + n4 = size(cc_space_v_ovoo,4) + + !$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4) COLLAPSE(2) + do i4 = 1, n4 + do i3 = 1, n3 + do i2 = 1, n2 + do i1 = 1, n1 + cc_space_v_ovoo(i1,i2,i3,i4) = cc_space_v_vooo(i2,i1,i4,i3) + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + + else + call gen_v_space(cc_nOa,cc_nVa,cc_nOa,cc_nOa, cc_list_occ,cc_list_vir,cc_list_occ,cc_list_occ, cc_space_v_ovoo) + endif END_PROVIDER @@ -196,7 +311,31 @@ BEGIN_PROVIDER [double precision, cc_space_v_oovo, (cc_nOa, cc_nOa, cc_nVa, cc_n implicit none - call gen_v_space(cc_nOa,cc_nOa,cc_nVa,cc_nOa, cc_list_occ,cc_list_occ,cc_list_vir,cc_list_occ, cc_space_v_oovo) + if (do_ao_cholesky) then + + integer :: i1, i2, i3, i4 + integer :: n1, n2, n3, n4 + + n1 = size(cc_space_v_oovo,1) + n2 = size(cc_space_v_oovo,2) + n3 = size(cc_space_v_oovo,3) + n4 = size(cc_space_v_oovo,4) + + !$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4) COLLAPSE(2) + do i4 = 1, n4 + do i3 = 1, n3 + do i2 = 1, n2 + do i1 = 1, n1 + cc_space_v_oovo(i1,i2,i3,i4) = cc_space_v_vooo(i3,i2,i1,i4) + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + + else + call gen_v_space(cc_nOa,cc_nOa,cc_nVa,cc_nOa, cc_list_occ,cc_list_occ,cc_list_vir,cc_list_occ, cc_space_v_oovo) + endif END_PROVIDER @@ -206,7 +345,31 @@ BEGIN_PROVIDER [double precision, cc_space_v_ooov, (cc_nOa, cc_nOa, cc_nOa, cc_n implicit none - call gen_v_space(cc_nOa,cc_nOa,cc_nOa,cc_nVa, cc_list_occ,cc_list_occ,cc_list_occ,cc_list_vir, cc_space_v_ooov) + if (do_ao_cholesky) then + + integer :: i1, i2, i3, i4 + integer :: n1, n2, n3, n4 + + n1 = size(cc_space_v_oovo,1) + n2 = size(cc_space_v_oovo,2) + n3 = size(cc_space_v_oovo,3) + n4 = size(cc_space_v_oovo,4) + + !$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4) COLLAPSE(2) + do i4 = 1, n4 + do i3 = 1, n3 + do i2 = 1, n2 + do i1 = 1, n1 + cc_space_v_ooov(i1,i2,i3,i4) = cc_space_v_ovoo(i1,i4,i3,i2) + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + + else + call gen_v_space(cc_nOa,cc_nOa,cc_nOa,cc_nVa, cc_list_occ,cc_list_occ,cc_list_occ,cc_list_vir, cc_space_v_ooov) + endif END_PROVIDER @@ -216,7 +379,40 @@ BEGIN_PROVIDER [double precision, cc_space_v_vvoo, (cc_nVa, cc_nVa, cc_nOa, cc_n implicit none - call gen_v_space(cc_nVa,cc_nVa,cc_nOa,cc_nOa, cc_list_vir,cc_list_vir,cc_list_occ,cc_list_occ, cc_space_v_vvoo) + if (do_ao_cholesky) then + + integer :: i1, i2, i3, i4 + integer :: n1, n2, n3, n4 + + n1 = size(cc_space_v_vvoo,1) + n2 = size(cc_space_v_vvoo,2) + n3 = size(cc_space_v_vvoo,3) + n4 = size(cc_space_v_vvoo,4) + + double precision, allocatable :: buffer(:,:,:,:) + allocate(buffer(n1,n3,n2,n4)) + + call dgemm('T','N', n1*n3, n2*n4, cholesky_mo_num, 1.d0, & + cc_space_v_vo_chol, cholesky_mo_num, & + cc_space_v_vo_chol, cholesky_mo_num, 0.d0, buffer, n1*n3) + + !$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4) COLLAPSE(2) + do i4 = 1, n4 + do i3 = 1, n3 + do i2 = 1, n2 + do i1 = 1, n1 + cc_space_v_vvoo(i1,i2,i3,i4) = buffer(i1,i3,i2,i4) + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + + deallocate(buffer) + + else + call gen_v_space(cc_nVa,cc_nVa,cc_nOa,cc_nOa, cc_list_vir,cc_list_vir,cc_list_occ,cc_list_occ, cc_space_v_vvoo) + endif END_PROVIDER @@ -226,7 +422,40 @@ BEGIN_PROVIDER [double precision, cc_space_v_vovo, (cc_nVa, cc_nOa, cc_nVa, cc_n implicit none - call gen_v_space(cc_nVa,cc_nOa,cc_nVa,cc_nOa, cc_list_vir,cc_list_occ,cc_list_vir,cc_list_occ, cc_space_v_vovo) + if (do_ao_cholesky) then + + integer :: i1, i2, i3, i4 + integer :: n1, n2, n3, n4 + + n1 = size(cc_space_v_vovo,1) + n2 = size(cc_space_v_vovo,2) + n3 = size(cc_space_v_vovo,3) + n4 = size(cc_space_v_vovo,4) + + double precision, allocatable :: buffer(:,:,:,:) + allocate(buffer(n1,n3,n2,n4)) + + call dgemm('T','N', n1*n3, n2*n4, cholesky_mo_num, 1.d0, & + cc_space_v_vv_chol, cholesky_mo_num, & + cc_space_v_oo_chol, cholesky_mo_num, 0.d0, buffer, n1*n3) + + !$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4) COLLAPSE(2) + do i4 = 1, n4 + do i3 = 1, n3 + do i2 = 1, n2 + do i1 = 1, n1 + cc_space_v_vovo(i1,i2,i3,i4) = buffer(i1,i3,i2,i4) + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + + deallocate(buffer) + + else + call gen_v_space(cc_nVa,cc_nOa,cc_nVa,cc_nOa, cc_list_vir,cc_list_occ,cc_list_vir,cc_list_occ, cc_space_v_vovo) + endif END_PROVIDER @@ -236,7 +465,31 @@ BEGIN_PROVIDER [double precision, cc_space_v_voov, (cc_nVa, cc_nOa, cc_nOa, cc_n implicit none - call gen_v_space(cc_nVa,cc_nOa,cc_nOa,cc_nVa, cc_list_vir,cc_list_occ,cc_list_occ,cc_list_vir, cc_space_v_voov) + if (do_ao_cholesky) then + + integer :: i1, i2, i3, i4 + integer :: n1, n2, n3, n4 + + n1 = size(cc_space_v_voov,1) + n2 = size(cc_space_v_voov,2) + n3 = size(cc_space_v_voov,3) + n4 = size(cc_space_v_voov,4) + + !$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4) COLLAPSE(2) + do i4 = 1, n4 + do i3 = 1, n3 + do i2 = 1, n2 + do i1 = 1, n1 + cc_space_v_voov(i1,i2,i3,i4) = cc_space_v_vvoo(i1,i4,i3,i2) + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + + else + call gen_v_space(cc_nVa,cc_nOa,cc_nOa,cc_nVa, cc_list_vir,cc_list_occ,cc_list_occ,cc_list_vir, cc_space_v_voov) + endif END_PROVIDER @@ -246,7 +499,31 @@ BEGIN_PROVIDER [double precision, cc_space_v_ovvo, (cc_nOa, cc_nVa, cc_nVa, cc_n implicit none - call gen_v_space(cc_nOa,cc_nVa,cc_nVa,cc_nOa, cc_list_occ,cc_list_vir,cc_list_vir,cc_list_occ, cc_space_v_ovvo) + if (do_ao_cholesky) then + + integer :: i1, i2, i3, i4 + integer :: n1, n2, n3, n4 + + n1 = size(cc_space_v_ovvo,1) + n2 = size(cc_space_v_ovvo,2) + n3 = size(cc_space_v_ovvo,3) + n4 = size(cc_space_v_ovvo,4) + + !$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4) COLLAPSE(2) + do i4 = 1, n4 + do i3 = 1, n3 + do i2 = 1, n2 + do i1 = 1, n1 + cc_space_v_ovvo(i1,i2,i3,i4) = cc_space_v_vvoo(i3,i2,i1,i4) + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + + else + call gen_v_space(cc_nOa,cc_nVa,cc_nVa,cc_nOa, cc_list_occ,cc_list_vir,cc_list_vir,cc_list_occ, cc_space_v_ovvo) + endif END_PROVIDER @@ -256,7 +533,31 @@ BEGIN_PROVIDER [double precision, cc_space_v_ovov, (cc_nOa, cc_nVa, cc_nOa, cc_n implicit none - call gen_v_space(cc_nOa,cc_nVa,cc_nOa,cc_nVa, cc_list_occ,cc_list_vir,cc_list_occ,cc_list_vir, cc_space_v_ovov) + if (do_ao_cholesky) then + + integer :: i1, i2, i3, i4 + integer :: n1, n2, n3, n4 + + n1 = size(cc_space_v_ovov,1) + n2 = size(cc_space_v_ovov,2) + n3 = size(cc_space_v_ovov,3) + n4 = size(cc_space_v_ovov,4) + + !$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4) COLLAPSE(2) + do i4 = 1, n4 + do i3 = 1, n3 + do i2 = 1, n2 + do i1 = 1, n1 + cc_space_v_ovov(i1,i2,i3,i4) = cc_space_v_vovo(i2,i1,i4,i3) + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + + else + call gen_v_space(cc_nOa,cc_nVa,cc_nOa,cc_nVa, cc_list_occ,cc_list_vir,cc_list_occ,cc_list_vir, cc_space_v_ovov) + endif END_PROVIDER @@ -266,7 +567,31 @@ BEGIN_PROVIDER [double precision, cc_space_v_oovv, (cc_nOa, cc_nOa, cc_nVa, cc_n implicit none - call gen_v_space(cc_nOa,cc_nOa,cc_nVa,cc_nVa, cc_list_occ,cc_list_occ,cc_list_vir,cc_list_vir, cc_space_v_oovv) + if (do_ao_cholesky) then + + integer :: i1, i2, i3, i4 + integer :: n1, n2, n3, n4 + + n1 = size(cc_space_v_oovv,1) + n2 = size(cc_space_v_oovv,2) + n3 = size(cc_space_v_oovv,3) + n4 = size(cc_space_v_oovv,4) + + !$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4) COLLAPSE(2) + do i4 = 1, n4 + do i3 = 1, n3 + do i2 = 1, n2 + do i1 = 1, n1 + cc_space_v_oovv(i1,i2,i3,i4) = cc_space_v_vvoo(i3,i4,i1,i2) + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + + else + call gen_v_space(cc_nOa,cc_nOa,cc_nVa,cc_nVa, cc_list_occ,cc_list_occ,cc_list_vir,cc_list_vir, cc_space_v_oovv) + endif END_PROVIDER @@ -320,6 +645,38 @@ BEGIN_PROVIDER [double precision, cc_space_v_vvvv, (cc_nVa, cc_nVa, cc_nVa, cc_n END_PROVIDER +BEGIN_PROVIDER [double precision, cc_space_v_vv_chol, (cholesky_mo_num, cc_nVa, cc_nVa)] + + implicit none + + call gen_v_space_chol(cc_nVa, cc_nVa, cc_list_vir, cc_list_vir, cc_space_v_vv_chol, cholesky_mo_num) + +END_PROVIDER + +BEGIN_PROVIDER [double precision, cc_space_v_vo_chol, (cholesky_mo_num, cc_nVa, cc_nOa)] + + implicit none + + call gen_v_space_chol(cc_nVa, cc_nOa, cc_list_vir, cc_list_occ, cc_space_v_vo_chol, cholesky_mo_num) + +END_PROVIDER + +BEGIN_PROVIDER [double precision, cc_space_v_ov_chol, (cholesky_mo_num, cc_nOa, cc_nVa)] + + implicit none + + call gen_v_space_chol(cc_nOa, cc_nVa, cc_list_occ, cc_list_vir, cc_space_v_ov_chol, cholesky_mo_num) + +END_PROVIDER + +BEGIN_PROVIDER [double precision, cc_space_v_oo_chol, (cholesky_mo_num, cc_nOa, cc_nOa)] + + implicit none + + call gen_v_space_chol(cc_nOa, cc_nOa, cc_list_occ, cc_list_occ, cc_space_v_oo_chol, cholesky_mo_num) + +END_PROVIDER + ! ppqq BEGIN_PROVIDER [double precision, cc_space_v_ppqq, (cc_n_mo, cc_n_mo)] diff --git a/src/utils_trust_region/rotation_matrix_iterative.irp.f b/src/utils_trust_region/rotation_matrix_iterative.irp.f index f268df04..db3d5c99 100644 --- a/src/utils_trust_region/rotation_matrix_iterative.irp.f +++ b/src/utils_trust_region/rotation_matrix_iterative.irp.f @@ -73,7 +73,7 @@ subroutine rotation_matrix_iterative(m,X,R) !print*,'R' !do i = 1, m - ! write(*,'(10(E12.5))') R(i,:) + ! write(*,'(10(ES12.5))') R(i,:) !enddo do i = 1, m @@ -82,7 +82,7 @@ subroutine rotation_matrix_iterative(m,X,R) !print*,'RRT' !do i = 1, m - ! write(*,'(10(E12.5))') RRT(i,:) + ! write(*,'(10(ES12.5))') RRT(i,:) !enddo max_elem = 0d0 diff --git a/src/utils_trust_region/trust_region_optimal_lambda.irp.f b/src/utils_trust_region/trust_region_optimal_lambda.irp.f index b7dcf875..e98bbfb7 100644 --- a/src/utils_trust_region/trust_region_optimal_lambda.irp.f +++ b/src/utils_trust_region/trust_region_optimal_lambda.irp.f @@ -336,7 +336,7 @@ subroutine trust_region_optimal_lambda(n,e_val,tmp_wtg,delta,lambda) d_1 = d1_norm_inverse_trust_region_omp(n,e_val,tmp_wtg,lambda,delta) ! first derivative of (1/||x(lambda)||^2 - 1/delta^2)^2 d_2 = d2_norm_inverse_trust_region_omp(n,e_val,tmp_wtg,lambda,delta) ! second derivative of (1/||x(lambda)||^2 - 1/delta^2)^2 endif - !write(*,'(a,E12.5,a,E12.5)') ' 1st and 2nd derivative: ', d_1,', ', d_2 + !write(*,'(a,ES12.5,a,ES12.5)') ' 1st and 2nd derivative: ', d_1,', ', d_2 ! Newton's step y = -(1d0/DABS(d_2))*d_1 @@ -345,7 +345,7 @@ subroutine trust_region_optimal_lambda(n,e_val,tmp_wtg,delta,lambda) if (DABS(y) > alpha) then y = alpha * (y/DABS(y)) ! preservation of the sign of y endif - !write(*,'(a,E12.5)') ' Step length: ', y + !write(*,'(a,ES12.5)') ' Step length: ', y ! Predicted value of (||x(lambda)||^2 - delta^2)^2, Taylor series model = prev_f_R + d_1 * y + 0.5d0 * d_2 * y**2 @@ -414,7 +414,7 @@ subroutine trust_region_optimal_lambda(n,e_val,tmp_wtg,delta,lambda) else alpha = 0.25d0 * alpha endif - !write(*,'(a,E12.5)') ' New trust length alpha: ', alpha + !write(*,'(a,ES12.5)') ' New trust length alpha: ', alpha ! cancellaion of the step if rho < 0.1 if (rho_2 < thresh_rho_2) then !0.1d0) then