Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable

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
+

external/ezfio

@@ -1 +1 @@
-Subproject commit 0520b5e2cf70e2451c37ce5b7f2f64f6d2e5e956
+Subproject commit ed1df9f3c1f51752656ca98da5693a4119add05c

external/irpf90

@@ -1 +1 @@
-Subproject commit 0007f72f677fe7d61c5e1ed461882cb239517102
+Subproject commit 33ca5e1018f3bbb5e695e6ee558f5dac0753b271

src/ao_two_e_ints/cholesky.irp.f

@@ -1,46 +1,3 @@
-BEGIN_PROVIDER [ integer, mini_basis_size, (128) ]
- implicit none
- BEGIN_DOC
- ! Size of the minimal basis set per element
- END_DOC
-
- mini_basis_size(1:2) = 1
- mini_basis_size(3:4) = 2
- mini_basis_size(5:10) = 5
- mini_basis_size(11:12) = 6
- mini_basis_size(13:18) = 9
- mini_basis_size(19:20) = 13
- mini_basis_size(21:36) = 18
- mini_basis_size(37:38) = 22
- mini_basis_size(39:54) = 27
- mini_basis_size(55:) = 36
-END_PROVIDER
-
- 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 !sum(mini_basis_size(int(nucl_charge(:))))
-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):
- ! <ij|kl> = (ik|jl) = sum_a (ik|a).(a|jl)
- END_DOC
-
- cholesky_ao_num = cholesky_ao_num_guess
-
- call direct_cholesky(cholesky_ao, ao_num*ao_num, cholesky_ao_num, ao_cholesky_threshold)
- print *, 'Rank  : ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)'
-
-END_PROVIDER
-
 BEGIN_PROVIDER [ double precision, cholesky_ao_transp, (cholesky_ao_num, ao_num, ao_num) ]
  implicit none
  BEGIN_DOC
@@ -57,41 +14,74 @@ BEGIN_PROVIDER [ double precision, cholesky_ao_transp, (cholesky_ao_num, ao_num,
 END_PROVIDER
 
 
-subroutine direct_cholesky(L, ndim, rank, tau)
+BEGIN_PROVIDER [ integer, cholesky_ao_num ]
+&BEGIN_PROVIDER [ double precision, cholesky_ao, (ao_num, ao_num, 1) ]
   implicit none
   BEGIN_DOC
-! Cholesky-decomposed AOs.
+  ! Cholesky vectors in AO basis: (ik|a):
-!
+  ! <ij|kl> = (ik|jl) = sum_a (ik|a).(a|jl)
-! https://www.diva-portal.org/smash/get/diva2:396223/FULLTEXT01.pdf :
+  !
-! Page 32, section 13.5
+  ! Last dimension of cholesky_ao is cholesky_ao_num
   END_DOC
-  integer                          :: ndim
-  integer, intent(out)             :: rank
-  double precision, intent(out)    :: L(ndim, ndim)
-  double precision, intent(in)     :: tau
 
-  double precision, parameter :: s = 1.d-2
+  integer                          :: rank, ndim
+  double precision                 :: tau
+  double precision, pointer        :: L(:,:), L_old(:,:)
+
+
+  double precision, parameter :: s = 1.d-1
   double precision, parameter :: dscale = 1.d0
 
-  double precision, allocatable :: D(:), Delta(:,:)
+  double precision, allocatable :: D(:), Delta(:,:), Ltmp_p(:,:), Ltmp_q(:,:)
-  integer, allocatable :: Lset(:), Dset(:), addr(:,:)
+  integer, allocatable :: Lset(:), Dset(:), addr(:,:), LDmap(:), DLmap(:)
+  integer, allocatable :: Lset_rev(:), Dset_rev(:)
 
-  integer :: i,j,k,m,p,q, qj, dj
+  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
 
-  allocate( D(ndim), Lset(ndim), Dset(ndim) )
+  integer :: block_size, iblock, ierr
-  allocate( addr(2,ndim) )
+
+  integer(omp_lock_kind), allocatable :: lock(:)
+
+  PROVIDE ao_two_e_integrals_in_map
+  deallocate(cholesky_ao)
+
+  ndim = ao_num*ao_num
+  tau = ao_cholesky_threshold
+
+
+  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), LDmap(ndim), DLmap(ndim), Dset(ndim) )
+  allocate( Lset_rev(ndim), Dset_rev(ndim), lock(ndim) )
+  allocate( addr(3,ndim) )
+  do k=1,ndim
+    call omp_init_lock(lock(k))
+  enddo
 
   ! 1.
   k=0
-  do i=1,ao_num
+  do j=1,ao_num
-    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
 
@@ -107,10 +97,12 @@ subroutine direct_cholesky(L, ndim, rank, tau)
 
   ! 2.
   np=0
+  Lset_rev = 0
   do p=1,ndim
     if ( dscale*dscale*Dmax*D(p) > tau*tau ) then
       np = np+1
       Lset(np) = p
+      Lset_rev(p) = np
     endif
   enddo
 
@@ -126,53 +118,148 @@ subroutine direct_cholesky(L, ndim, rank, tau)
     i = i+1
 
     ! b.
-    Dmin = max(s*Dmax, tau)
+     Dmin = max(s*Dmax,tau)
 
     ! c.
     nq=0
-    do q=1,np
+    LDmap = 0
-      if ( D(Lset(q)) > Dmin ) then
+    DLmap = 0
+    do p=1,np
+      if ( D(Lset(p)) > Dmin ) then
         nq = nq+1
-        Dset(nq) = Lset(q)
+        Dset(nq) = Lset(p)
+        Dset_rev(Dset(nq)) = nq
+        LDmap(p) = nq
+        DLmap(nq) = p
       endif
     enddo
 
     ! d., e.
-    allocate(Delta(np,nq))
+    block_size = max(N,24)
-    !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(m,k)
-    do m=1,nq
-      do k=1,np
-        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)
-      enddo
 
-      do p=1,N
+    L_old => L
-        f = L(Dset(m),p)
+    allocate(L(ndim,rank+nq), stat=ierr)
-        do k=1,np
+    if (ierr /= 0) then
-          Delta(k,m) = Delta(k,m) - L(Lset(k),p) * f
+      print *,  irp_here, ': allocation failed : (L(ndim,rank+nq))'
-        enddo
+      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
+      print *,  irp_here, ': allocation failed : (Delta(np,nq))'
+      stop -1
+    endif
+
+    allocate(Ltmp_p(np,block_size), stat=ierr)
+    if (ierr /= 0) then
+      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
+      print *,  irp_here, ': allocation failed : (Ltmp_q(nq,block_size))'
+      stop -1
+    endif
+
+    Delta(:,:) = 0.d0
+
+    !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(m,k,p,q,j)
+
+    !$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
-    !$OMP END PARALLEL DO
+    !$OMP END DO
 
-    ! f.
+    !$OMP DO  SCHEDULE(dynamic,8)
+    do m=1,nq
+
+      call omp_set_lock(lock(m))
+      do k=1,np
+        ! Apply only to (k,m) pairs where k is not in Dset
+        if (LDmap(k) /= 0) cycle
+        q = Lset_rev(addr(3,Lset(k)))
+        if ((0 < q).and.(q < k)) cycle
+        if (.not.ao_two_e_integral_zero( addr(1,Lset(k)), addr(1,Dset(m)), &
+                                    addr(2,Lset(k)), addr(2,Dset(m)) ) ) then
+           Delta(k,m) = get_ao_two_e_integral( addr(1,Lset(k)), addr(1,Dset(m)), &
+                           addr(2,Lset(k)), addr(2,Dset(m)), ao_integrals_map)
+           if (q /= 0) Delta(q,m) = Delta(k,m)
+        endif
+      enddo
+
+      j = Dset_rev(addr(3,Dset(m)))
+      if ((0 < j).and.(j < m)) then
+        call omp_unset_lock(lock(m))
+        cycle
+      endif
+
+      if ((j /= m).and.(j /= 0)) then
+        call omp_set_lock(lock(j))
+      endif
+      do k=1,nq
+        ! Apply only to (k,m) pairs both in Dset
+        p = DLmap(k)
+        q = Lset_rev(addr(3,Dset(k)))
+        if ((0 < q).and.(q < p)) cycle
+        if (.not.ao_two_e_integral_zero( addr(1,Dset(k)), addr(1,Dset(m)), &
+                                    addr(2,Dset(k)), addr(2,Dset(m)) ) ) then
+          Delta(p,m) = get_ao_two_e_integral( addr(1,Dset(k)), addr(1,Dset(m)), &
+                             addr(2,Dset(k)), addr(2,Dset(m)), ao_integrals_map)
+          if (q   /= 0) Delta(q,m) = Delta(p,m)
+          if (j   /= 0) Delta(p,j) = Delta(p,m)
+          if (q*j /= 0) Delta(q,j) = Delta(p,m)
+        endif
+      enddo
+      call omp_unset_lock(lock(m))
+      if ((j /= m).and.(j /= 0)) then
+        call omp_unset_lock(lock(j))
+      endif
+    enddo
+    !$OMP END DO
+
+    !$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.
-    j = 0
 
-    do while ( (j <= nq).and.(Qmax > Dmin) )
+    iblock = 0
+    do j=1,nq
+
+      if ( (Qmax <= Dmin).or.(N+j > ndim) ) exit
       ! i.
-      j = j+1
       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)
@@ -181,32 +268,51 @@ subroutine direct_cholesky(L, ndim, rank, tau)
         endif
       enddo
 
-      ! iii.
+      L(1:ndim, rank) = 0.d0
-      f = 1.d0/dsqrt(Qmax)
+
+      iblock = iblock+1
       do p=1,np
-        L(Lset(p), rank) = Delta(p,dj) * f
+        Ltmp_p(p,iblock) = Delta(p,dj)
       enddo
 
       ! iv.
-      do m=1, nq
+      if (iblock > 1) then
-        f = L(Dset(m),rank)
+        call dgemv('N', np, iblock-1, -1.d0, Ltmp_p, np, Ltmp_q(dj,1), nq, 1.d0, &
-        do k=1, np
+          Ltmp_p(1,iblock), 1)
-          Delta(k,m) = Delta(k,m) - L(Lset(k),rank) * f
+      endif
-        enddo
-      enddo
 
-      do k=1, np
+      ! iii.
-        D(Lset(k)) = D(Lset(k)) - L(Lset(k),rank) * L(Lset(k),rank)
+      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,np
+      do q=1,nq
-        Qmax = max(Qmax, D(Lset(q)))
+        Qmax = max(Qmax, D(Dset(q)))
       enddo
 
     enddo
 
-    deallocate(Delta)
+    print '(I10, 4X, ES12.3)', rank, Qmax
+
+    deallocate(Delta, stat=ierr)
+    deallocate(Ltmp_p, stat=ierr)
+    deallocate(Ltmp_q, stat=ierr)
 
     ! i.
     N = N+j
@@ -218,13 +324,30 @@ subroutine direct_cholesky(L, ndim, rank, tau)
     enddo
 
     np=0
+    Lset_rev = 0
     do p=1,ndim
       if ( dscale*dscale*Dmax*D(p) > tau*tau ) then
         np = np+1
         Lset(np) = p
+        Lset_rev(p) = np
       endif
     enddo
 
   enddo
 
-end
+  do k=1,ndim
+    call omp_destroy_lock(lock(k))
+  enddo
+
+  allocate(cholesky_ao(ao_num,ao_num,rank))
+  call dcopy(ndim*rank, L, 1, cholesky_ao, 1)
+  deallocate(L)
+  cholesky_ao_num = rank
+
+  print *,  '============ ============='
+  print *,  ''
+  print *, 'Rank  : ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)'
+  print *,  ''
+
+END_PROVIDER
+

src/ccsd/ccsd_space_orb_sub.irp.f

@@ -112,7 +112,7 @@ subroutine run_ccsd_space_orb
 
     ! 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,' |'
+    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 +132,7 @@ 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
@@ -1549,19 +1549,26 @@ subroutine compute_B1_gam(nO,nV,t1,t2,B1,gam)
   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)
-  !$omp do
+
-    do beta = 1, nV
+!  !$omp do
-      do b = 1, nV
+!    do beta = 1, nV
-        do a = 1, nV
+!      do b = 1, nV
-          B1(a,b,beta) = cc_space_v_vvvv(a,b,beta,gam)
+!        do a = 1, nV
-        enddo
+!          B1(a,b,beta) = cc_space_v_vvvv(a,b,beta,gam)
-      enddo
+!        enddo
-    enddo
+!      enddo
-  !$omp end do nowait
+!    enddo
+!  !$omp end do nowait
+
   do i = 1, nO
     !$omp do
       do b = 1, nV
@@ -1569,7 +1576,7 @@ subroutine compute_B1_gam(nO,nV,t1,t2,B1,gam)
           X_vvvo(a,b,i) = cc_space_v_vvov(a,b,i,gam)
         enddo
       enddo
-    !$omp end do nowait
+    !$omp end do
   enddo
   !$omp end parallel
 

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

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)', ' ======================= ============== =========='
-  print '(A)', ' |      E(CCSD(T))      |   Error      |     %    |'
+  print '(A)', '        E(CCSD(T))          Error            %    '
-  print '(A)', ' +----------------------+--------------+----------+'
+  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
 
 

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), &

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

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

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

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

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

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

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

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

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

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(ES16.8))') 'x_dipole_moment = ',x_dipole_moment
-  write(*,'(A17,100(1pE16.8))') 'y_dipole_moment = ',y_dipole_moment
+  write(*,'(A17,100(ES16.8))') 'y_dipole_moment = ',y_dipole_moment
-  write(*,'(A17,100(1pE16.8))') 'z_dipole_moment = ',z_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

src/ezfio_files/NEED

@@ -1,2 +1,3 @@
 mpi
 zmq
+utils

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
 

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
 

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, '(ES15.7, 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, l, m, n, i, j, k
                 endif
               enddo
             enddo

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)

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)

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

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
 
-

src/utils/fast_mkl.c

@@ -0,0 +1,5 @@
+int mkl_serv_intel_cpu_true() {
+  return 1;
+}
+
+

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

src/utils_cc/mo_integrals_cc.irp.f

@@ -48,32 +48,56 @@ 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(:,:,:)
+    double precision, allocatable :: buffer(:,:,:,:)
-    !$OMP PARALLEL &
+    double precision, allocatable :: v1(:,:,:), v2(:,:,:)
-    !$OMP SHARED(n1,n2,n3,n4,list1,list2,list3,list4,v,mo_num,cholesky_mo_transp,cholesky_ao_num) &
+    allocate(v1(cholesky_ao_num,n1,n3), v2(cholesky_ao_num,n2,n4))
-    !$OMP PRIVATE(i1,i2,i3,i4,idx1,idx2,idx3,idx4,k,buffer)&
+    allocate(buffer(n1,n3,n2,n4))
-    !$OMP DEFAULT(NONE)
+
-    allocate(buffer(mo_num,mo_num,mo_num))
+    !$OMP PARALLEL PRIVATE(i1,i2,i3,i4,idx1,idx2,idx3,idx4,k)
     !$OMP DO
-    do i4 = 1, n4
+    do i3=1,n3
+      idx3 = list3(i3)
+      do i1=1,n1
+        idx1 = list1(i1)
+        do k=1,cholesky_ao_num
+          v1(k,i1,i3) = cholesky_mo_transp(k,idx1,idx3)
+        enddo
+      enddo
+    enddo
+    !$OMP END DO NOWAIT
+
+    !$OMP DO
+    do i4=1,n4
       idx4 = list4(i4)
-      call dgemm('T','N', mo_num*mo_num, mo_num, cholesky_ao_num, 1.d0, &
+      do i2=1,n2
-         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
+        do k=1,cholesky_ao_num
-          idx3 = list3(i3)
+          v2(k,i2,i4) = cholesky_mo_transp(k,idx2,idx4)
+        enddo
+      enddo
+    enddo
+    !$OMP END DO NOWAIT
+
+    !$OMP BARRIER
+    !$OMP END PARALLEL
+
+    call dgemm('T','N', n1*n3, n2*n4, cholesky_ao_num, 1.d0, &
+         v1, cholesky_ao_num, &
+         v2, cholesky_ao_num, 0.d0, buffer, n1*n3)
+
+    deallocate(v1,v2)
+
+    !$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4)
+    do i4 = 1, n4
+      do i3 = 1, n3
+        do i2 = 1, n2
           do i1 = 1, n1
-            idx1 = list1(i1)
+            v(i1,i2,i3,i4) = buffer(i1,i3,i2,i4)
-            v(i1,i2,i3,i4) = buffer(idx1,idx3,idx2)
           enddo
         enddo
       enddo
     enddo
-    !$OMP END DO
+    !$OMP END PARALLEL DO
-    deallocate(buffer)
-    !$OMP END PARALLEL
 
   else
     double precision              :: get_two_e_integral
@@ -112,6 +136,7 @@ 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 PRIVATE(i1,i2,i3,i4,k,buffer)&

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

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