Merge pull request #52 from scemama/master

merge
2024-09-27 03:51:01 +02:00 · 2019-01-09 15:34:21 +01:00 · 2019-01-09 15:34:21 +01:00 · 119150710e
commit 119150710e
parent 2efdecc167 b10f6227f3
8 changed files with 80 additions and 52 deletions
--- a/etc/irpf90.rc
+++ b/etc/irpf90.rc
@ -3,8 +3,7 @@
 export IRPF90=${QP_ROOT}/bin/irpf90

 # Load irpman shell completion
-(
-  irpman=$(tail -1 "${QP_ROOT}/bin/irpman" | cut --delimiter " " --field=2)
-  source $(dirname ${irpman})/../irpman-completions.bash
-)
+irpman=$(tail -1 "${QP_ROOT}/bin/irpman" | cut --delimiter " " --field=2)
+source $(dirname ${irpman})/../irpman-completions.bash
  
+
--- a/etc/local.rc
+++ b/etc/local.rc
@ -3,12 +3,18 @@
 # Maximum allowed memory per node
 # export QP_MAXMEM=64

-# Target number of threads for Davidson's algorithm
+# Target number of threads for Davidson's algorithm (Hyperthreading is useful)
 # export QP_NTHREADS_DAVIDSON=32

-# Target number of threads for the computation of the PT2
+# Target number of threads for the computation of the PT2 (Hyperthreading is useful)
 # export QP_NTHREADS_PT2=32

+# Number of threads for MKL
+# exort MKL_NUM_THREADS=16
+
+# Number of threads for OpenMP
+# exort OMP_NUM_THREADS=16
+
 # Name of the network interface to be chosen
 # export QP_NIC=ib0

--- a/etc/paths.rc
+++ b/etc/paths.rc
@ -4,7 +4,7 @@ if [[ -z $QP_PYTHON ]]
 then

  # Load dependencies
-  for i in ezfio.rc irpf90.rc network.rc ninja.rc ocaml.rc 
+  for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc 
  do
    source $i
  done
--- a/etc/qp.rc
+++ b/etc/qp.rc
@ -45,7 +45,11 @@ function qp()
      shift
      [[ -n $EZFIO_FILE ]] && ezfio unset_file
      NAME=$(qp_create_ezfio_from_xyz $@)
-      ezfio set_file $NAME
+      if [[ -d $NAME ]] ; then
+        ezfio set_file $NAME
+      else
+        echo $NAME | more
+      fi
      ;;

    "set_mo_class")
--- a/src/cipsi/pt2_stoch_routines.irp.f
+++ b/src/cipsi/pt2_stoch_routines.irp.f
@ -136,7 +136,8 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
      state_average_weight(pt2_stoch_istate) = 1.d0
      TOUCH state_average_weight pt2_stoch_istate

-      provide nproc pt2_F mo_two_e_integrals_in_map mo_one_e_integrals pt2_w psi_selectors 
+      PROVIDE nproc pt2_F mo_two_e_integrals_in_map mo_one_e_integrals pt2_w
+      PROVIDE psi_selectors pt2_u pt2_J pt2_R
      call new_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')

      integer, external              :: zmq_put_psi
@ -239,6 +240,12 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
              + 1.d0*pt2_n_tasks_max            & ! i_generator, subset
              + 2.d0*(N_int*2.d0*N_in + N_in)   & ! selection buffers
              + 1.d0*(N_int*2.d0*N_in + N_in)   & ! sort/merge selection buffers
+              + 1.d0*(N_int*2.d0*N_det)         & ! preinteresting_det
+              + 2.0d0*(N_det+1)                 & ! preinteresting, interesting,
+                                                  ! prefullinteresting, fullinteresting
+              + 1.0d0*(N_int*2*N_det_selectors) & ! minilist
+              + 1.0d0*(N_int*2*N_det)           & ! fullminilist
+              + 1.0d0*(N_states*mo_num*mo_num)  & ! mat
              ) / 1024.d0**3

        if (nproc_target == 0) then
--- a/src/davidson/u0_h_u0.irp.f
+++ b/src/davidson/u0_h_u0.irp.f
@ -137,6 +137,11 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
  integer, allocatable           :: idx(:), idx0(:)
  integer                        :: maxab, n_singles_a, n_singles_b, kcol_prev
  integer*8                      :: k8
+  logical                        :: compute_singles
+
+  !TODO 
+  compute_singles = .True.
+

  maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
  allocate(idx0(maxab))
@ -161,7 +166,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
      !$OMP          psi_bilinear_matrix_columns_loc,                &
      !$OMP          psi_bilinear_matrix_transp_rows_loc,            &
      !$OMP          istart, iend, istep, irp_here, v_t, s_t,        &
-      !$OMP          ishift, idx0, u_t, maxab)                       &
+      !$OMP          ishift, idx0, u_t, maxab, save_singles)         &
      !$OMP   PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i,     &
      !$OMP          lcol, lrow, l_a, l_b,                           &
      !$OMP          buffer, doubles, n_doubles,                     &
@ -196,11 +201,13 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
    tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)

    if (kcol /= kcol_prev) then
-      tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
-      call get_all_spin_singles_$N_int(                              &
-          psi_det_beta_unique, idx0,                                 &
-          tmp_det(1,2), N_det_beta_unique,                           &
-          singles_b, n_singles_b)
+      if (compute_singles) then
+        tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
+        call get_all_spin_singles_$N_int(                              &
+            psi_det_beta_unique, idx0,                                 &
+            tmp_det(1,2), N_det_beta_unique,                           &
+            singles_b, n_singles_b)
+      endif
    endif
    kcol_prev = kcol

@ -215,21 +222,23 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
      l_a = psi_bilinear_matrix_columns_loc(lcol)
      ASSERT (l_a <= N_det)

-      do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol)
-        lrow = psi_bilinear_matrix_rows(l_a)
-        ASSERT (lrow <= N_det_alpha_unique)
+      if (compute_singles) then
+        do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol)
+          lrow = psi_bilinear_matrix_rows(l_a)
+          ASSERT (lrow <= N_det_alpha_unique)

-        buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow)  ! hot spot
+          buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow)  ! hot spot

-        ASSERT (l_a <= N_det)
-        idx(j) = l_a
-        l_a = l_a+1
-      enddo
-      j = j-1
+          ASSERT (l_a <= N_det)
+          idx(j) = l_a
+          l_a = l_a+1
+        enddo
+        j = j-1

-      call get_all_spin_singles_$N_int(                              &
-          buffer, idx, tmp_det(1,1), j,                              &
-          singles_a, n_singles_a )
+        call get_all_spin_singles_$N_int(                              &
+            buffer, idx, tmp_det(1,1), j,                              &
+            singles_a, n_singles_a )
+      endif

      ! Loop over alpha singles
      ! -----------------------
--- a/src/determinants/spindeterminants.irp.f
+++ b/src/determinants/spindeterminants.irp.f
@ -129,6 +129,8 @@ BEGIN_TEMPLATE
 enddo
 N_det_$alpha_unique = j

+ call write_int(6,N_det_$alpha_unique,'Number of unique $alpha determinants')
+
 deallocate (iorder, bit_tmp, duplicate)

 END_PROVIDER
@ -1002,14 +1004,15 @@ subroutine get_all_spin_singles_1(buffer, idx, spindet, size_buffer, singles, n_
  integer, intent(out)           :: singles(size_buffer)
  integer, intent(out)           :: n_singles
  integer                        :: i
+  integer(bit_kind)              :: v
  integer                        :: degree
  include 'utils/constants.include.F'

  n_singles = 1
  do i=1,size_buffer
    degree = popcnt(xor( spindet, buffer(i) )) 
-    singles(n_singles) = idx(i)
    if (degree == 2) then
+      singles(n_singles) = idx(i)
      n_singles = n_singles+1
    endif
  enddo
--- a/src/fci/40.fci.bats
+++ b/src/fci/40.fci.bats
@ -12,7 +12,7 @@ function run() {
  ezfio set davidson threshold_davidson 1.e-10
  ezfio set davidson n_states_diag 8
  qp_run fci $1
-  energy1="$(ezfio get fci energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
+  energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
  eq $energy1 $2 $thresh
 }

@ -21,120 +21,120 @@ function run() {

@test "NH3" { # 10.6657s
  qp_set_mo_class nh3.ezfio -core "[1-4]" -act "[5-72]"
-  run nh3.ezfio -56.2447484821590 1.e-8
+  run nh3.ezfio -56.2447484821590 1.e-5
 }

@test "DHNO" { # 11.4721s
  qp_set_mo_class dhno.ezfio -core "[1-7]" -act "[8-64]" 
-  run dhno.ezfio -130.459030395165 1.e-8
+  run dhno.ezfio -130.45902272485 1.e-5
 }

@test "HCO" { # 12.2868s
-  run hco.ezfio -113.311549734862  1.444e-05 
+  run hco.ezfio -113.297580169167 1.444e-05 
 }

@test "H2O2" { # 12.9214s
  qp_set_mo_class h2o2.ezfio -core "[1-2]" -act "[3-24]" -del "[25-38]"
-  run h2o2.ezfio -151.024844964871 0.00011948
+  run h2o2.ezfio -151.004593814816 0.00011948 
 }

@test "HBO" { # 13.3144s
-  run  hbo.ezfio  -100.221374036381 1.36e-05
+  run  hbo.ezfio  -100.213113590746 1.36e-05
 }

@test "H2O" { # 11.3727s
-  run  h2o.ezfio  -76.2412334158826  1.988e-05 
+  run  h2o.ezfio  -76.2358876720796  1.988e-05 
 }

@test "ClO" { # 13.3755s
-  run clo.ezfio -534.572693465448 0.00019344
+  run clo.ezfio -534.545851735243 0.00019344
 }

@test "SO" { # 13.4952s
-  run so.ezfio -26.0465405831268 0.00014494
+  run so.ezfio -26.0118045926651 0.00014494
 }

@test "H2S" { # 13.6745s
  [[ -n $TRAVIS ]] && skip
-  run h2s.ezfio -398.865096897874 8.46e-06
+  run h2s.ezfio -398.859198067009 8.46e-06
 }

@test "OH" { # 13.865s 
  [[ -n $TRAVIS ]] && skip
-  run oh.ezfio -75.6188293682445 1.744e-05 
+  run oh.ezfio -75.6120973654659 1.744e-05 
 }

@test "SiH2_3B1" { # 13.938ss
  [[ -n $TRAVIS ]] && skip
-  run sih2_3b1.ezfio -290.017547995946 1.e-8
+  run sih2_3b1.ezfio -290.017547995946 1.e-5
 }

@test "H3COH" { # 14.7299s
  [[ -n $TRAVIS ]] && skip
-  run h3coh.ezfio  -115.223624478701 0.00018132
+  run h3coh.ezfio  -115.200348295051 0.00018132
 }

@test "SiH3" { # 15.99s
  [[ -n $TRAVIS ]] && skip
-  run sih3.ezfio -5.57759237300615 1.116e-05 
+  run sih3.ezfio -5.57259338826877 1.116e-05 
 }

@test "CH4" { # 16.1612s
  [[ -n $TRAVIS ]] && skip
  qp_set_mo_class ch4.ezfio -core "[1]" -act "[2-30]" -del "[31-59]"
-  run ch4.ezfio -40.2418916955354 3.02e-06
+  run ch4.ezfio -40.2410273920655 3.02e-06
 }

@test "ClF" { # 16.8864s
  [[ -n $TRAVIS ]] && skip
-  run clf.ezfio  -559.19410640102 0.00021062
+  run clf.ezfio  -559.171627972338 0.00021062
 }

@test "SO2" { # 17.5645s
  [[ -n $TRAVIS ]] && skip
  qp_set_mo_class so2.ezfio -core "[1-8]" -act "[9-87]" 
-  run so2.ezfio -41.5746738710646 1.e-8
+  run so2.ezfio -41.5746738710646 1.e-5
 }

@test "C2H2" { # 17.6827s
  [[ -n $TRAVIS ]] && skip
  qp_set_mo_class c2h2.ezfio -act "[1-30]" -del "[31-36]"
-  run c2h2.ezfio -12.3844530031717 9.402e-05 
+  run c2h2.ezfio -12.3681909988587 9.402e-05 
 }

@test "N2" { # 18.0198s
  [[ -n $TRAVIS ]] && skip
  qp_set_mo_class n2.ezfio -core "[1,2]" -act "[3-40]" -del "[41-60]"
-  run n2.ezfio -109.312048711981 0.00010052
+  run n2.ezfio -109.291407960731 0.00010052
 }

@test "N2H4" { # 18.5006s
  [[ -n $TRAVIS ]] && skip
  qp_set_mo_class n2h4.ezfio -core "[1-2]" -act "[3-24]" -del "[25-48]"
-  run n2h4.ezfio -111.382145310854 0.00010255
+  run n2h4.ezfio -111.367266319251 0.00010255
 }

@test "CO2" { # 21.1748s
  [[ -n $TRAVIS ]] && skip
  qp_set_mo_class co2.ezfio -core "[1,2]" -act "[3-30]" -del "[31-42]"
-  run co2.ezfio -188.002445507874 0.00028902
+  run co2.ezfio -187.968251806361 0.00028902
 }

@test "F2" { # 21.331s
  [[ -n $TRAVIS ]] && skip
  qp_set_mo_class f2.ezfio -core "[1,2]" -act "[3-30]" -del "[31-62]"
-  run f2.ezfio  -199.084484583825 0.00014534
+  run f2.ezfio  -199.068698950474 0.00014534
 }

@test "[Cu(NH3)4]2+" { # 25.0417s
  [[ -n $TRAVIS ]] && skip
  qp_set_mo_class cu_nh3_4_2plus.ezfio -core "[1-24]" -act "[25-45]" -del "[46-87]"
-  run  cu_nh3_4_2plus.ezfio -1862.98649500346  5.e-07
+  run  cu_nh3_4_2plus.ezfio -1862.98632761077  5.e-07
 }

@test "HCN" { # 20.3273s
  [[ -n $TRAVIS ]] && skip
  qp_set_mo_class hcn.ezfio -core "[1,2]" -act "[3-40]" -del "[41-55]"
-  run hcn.ezfio -93.0959693071658 0.00016522
+  run hcn.ezfio -93.0774580352237 0.00016522
 }