Merge pull request #167 from QuantumPackage/dev

Dev

bin/qp_convert_output_to_ezfio

@@ -120,6 +120,7 @@ def write_ezfio(res, filename):
     exponent = []
 
     res.convert_to_cartesian()
+
     # ~#~#~#~#~#~#~ #
     # P a r s i n g #
     # ~#~#~#~#~#~#~ #
@@ -177,6 +178,68 @@ def write_ezfio(res, filename):
 
     print("OK")
 
+    #   _
+    #  |_)  _.  _ o  _
+    #  |_) (_| _> | _>
+    #
+
+    print("Basis\t\t...\t", end=' ')
+    # ~#~#~#~ #
+    # I n i t #
+    # ~#~#~#~ #
+
+    coefficient = []
+    exponent = []
+
+    # ~#~#~#~#~#~#~ #
+    # P a r s i n g #
+    # ~#~#~#~#~#~#~ #
+
+    nbasis = 0
+    nucl_center = []
+    curr_center = -1
+    nucl_shell_num = []
+    ang_mom = []
+    nshell = 0
+    shell_prim_index = [1]
+    shell_prim_num = []
+    for b in res.basis:
+        s = b.sym
+        if str.count(s, "y") + str.count(s, "x") == 0:
+          c = b.center
+          nshell += 1
+          if c != curr_center:
+             curr_center = c
+             nucl_center.append(nbasis+1)
+             nucl_shell_num.append(nshell)
+             nshell = 0
+          nbasis += 1
+          coefficient += b.coef[:len(b.prim)]
+          exponent += [p.expo for p in b.prim]
+          ang_mom.append(str.count(s, "z"))
+          shell_prim_index.append(len(exponent)+1)
+          shell_prim_num.append(len(b.prim))
+
+    nucl_shell_num.append(nshell+1)
+    nucl_shell_num = nucl_shell_num[1:]
+
+    # ~#~#~#~#~ #
+    # W r i t e #
+    # ~#~#~#~#~ #
+
+    ezfio.set_basis_basis("Read from ResultsFile")
+    ezfio.set_basis_basis_nucleus_index(nucl_center)
+    ezfio.set_basis_prim_num(len(coefficient))
+    ezfio.set_basis_shell_num(len(ang_mom))
+    ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
+    ezfio.set_basis_prim_coef(coefficient)
+    ezfio.set_basis_prim_expo(exponent)
+    ezfio.set_basis_shell_ang_mom(ang_mom)
+    ezfio.set_basis_shell_prim_num(shell_prim_num)
+    ezfio.set_basis_shell_prim_index(shell_prim_index)
+
+    print("OK")
+
     #                _
     # |\/|  _   _   |_)  _.  _ o  _
     # |  | (_) _>   |_) (_| _> | _>

scripts/compilation/qp_create_ninja

@@ -709,6 +709,11 @@ def save_subninja_file(path_module):
                  "  description = Cleaning module {0}".format(path_module.rel),
                  ""]
 
+    l_string += ["rule make_tidy",
+                 "  command = module_handler.py tidy {0}".format(path_module.rel),
+                 "  description = Cleaning module {0}".format(path_module.rel),
+                 ""]
+
     l_string += ["rule executables",
             "  command = make -C {0} executables .gitignore qp_edit.native qp_run.native".format(join("$QP_ROOT","ocaml")),
                  "  description = Updating OCaml executables",
@@ -719,6 +724,7 @@ def save_subninja_file(path_module):
                  "build local: make_local_binaries dummy_target", "",
                  "build executables: executables local dummy_target", "",
                  "default executables", "", "build clean: make_clean dummy_target",
+                 "", "build tidy: make_tidy dummy_target",
                  ""]
 
     path_ninja_cur = join(path_module.abs, "build.ninja")
@@ -745,6 +751,10 @@ def create_build_ninja_global():
                  "  command = module_handler.py clean --all",
                  "  description = Cleaning all modules", ""]
 
+    l_string += ["rule make_tidy",
+                 "  command = module_handler.py tidy --all",
+                 "  description = Cleaning all modules", ""]
+
     l_string += ["rule make_ocaml",
                  "  command = make -C {0}/ocaml".format("$QP_ROOT"),
                  "  pool = console",
@@ -759,6 +769,8 @@ def create_build_ninja_global():
                  "default ocaml_target",
                  "",
                  "build clean: make_clean dummy_target",
+                 "",
+                 "build tidy: make_tidy dummy_target",
                  "", ]
 
     path_ninja_cur = join(QP_ROOT, "build.ninja")

scripts/module/module_handler.py

@@ -6,12 +6,18 @@ Module utilitary
 Usage:
     module_handler.py print_descendant      [<module_name>...]
     module_handler.py clean                 [ --all | <module_name>...]
-    module_handler.py create_git_ignore     [<module_name>...]
+    module_handler.py tidy                  [ --all | <module_name>...]
+    module_handler.py create_git_ignore     [ --all | <module_name>...]
 
 Options:
     print_descendant        Print the genealogy of the needed modules
+    clean                   Used for ninja clean
+    tidy                    A light version of clean, where only the intermediate
+                            files are removed
+    create_git_ignore       deprecated
     NEED                    The path of NEED file.
                             by default try to open the file in the current path
+
 """
 import os
 import sys
@@ -209,7 +215,7 @@ if __name__ == '__main__':
         # Remove all produced ezfio_config files
         for filename in os.listdir( os.path.join(QP_EZFIO, "config") ):
             os.remove( os.path.join(QP_EZFIO, "config", filename) )
-            
+
 
     elif not arguments['<module_name>']:
         dir_ = os.getcwd()
@@ -230,11 +236,11 @@ if __name__ == '__main__':
         for module in l_module:
             print(" ".join(sorted(m.l_descendant_unique([module]))))
 
-    if arguments["clean"]:
+    if arguments["clean"] or arguments["tidy"]:
 
         l_dir = ['IRPF90_temp', 'IRPF90_man']
         l_file = ["irpf90_entities", "tags", "irpf90.make", "Makefile",
-                  "Makefile.depend", ".ninja_log", ".ninja_deps", 
+                  "Makefile.depend", ".ninja_log", ".ninja_deps",
                   "ezfio_interface.irp.f"]
 
         for module in l_module:
@@ -242,25 +248,25 @@ if __name__ == '__main__':
             l_symlink = m.l_descendant_unique([module])
             l_exe = get_binaries(module_abs)
 
+            for f in l_dir:
+                try:
+                    shutil.rmtree(os.path.join(module_abs, f))
+                except:
+                    pass
+
+            for symlink in l_symlink:
+                try:
+                    os.unlink(os.path.join(module_abs, symlink))
+                except:
+                    pass
+
+            for f in l_file:
+                try:
+                    os.remove(os.path.join(module_abs, f))
+                except:
+                    pass
+
             if arguments["clean"]:
-                for f in l_dir:
-                    try:
-                        shutil.rmtree(os.path.join(module_abs, f))
-                    except:
-                        pass
-
-                for symlink in l_symlink:
-                    try:
-                        os.unlink(os.path.join(module_abs, symlink))
-                    except:
-                        pass
-
-                for f in l_file:
-                    try:
-                        os.remove(os.path.join(module_abs, f))
-                    except:
-                        pass
-
                 for f in l_exe:
 
                     try:
@@ -268,6 +274,4 @@ if __name__ == '__main__':
                     except:
                         pass
 
-            if arguments["create_git_ignore"]:
-               pass
 

src/cipsi/pt2_stoch_routines.irp.f

@@ -132,6 +132,8 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
   PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
   PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted
   PROVIDE psi_det_hii selection_weight pseudo_sym
+  PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
+  PROVIDE pert_2rdm excitation_beta_max  excitation_alpha_max excitation_max
 
   if (h0_type == 'CFG') then
     PROVIDE psi_configuration_hii det_to_configuration

src/cipsi/stochastic_cipsi.irp.f

@@ -13,7 +13,7 @@ subroutine run_stochastic_cipsi
 
   double precision :: rss
   double precision, external :: memory_of_double
-  PROVIDE H_apply_buffer_allocated
+  PROVIDE H_apply_buffer_allocated distributed_davidson mo_two_e_integrals_in_map
 
   N_iter = 1
   threshold_generators = 1.d0

src/cipsi/zmq_selection.irp.f

@@ -21,7 +21,8 @@ subroutine ZMQ_selection(N_in, pt2_data)
     PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
     PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
     PROVIDE psi_bilinear_matrix_transp_order selection_weight pseudo_sym
-
+    PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
+    PROVIDE pert_2rdm excitation_beta_max  excitation_alpha_max excitation_max
 
     call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'selection')
 

src/csf/tree_utils.c

@@ -62,7 +62,8 @@ void getIthBF(Node *inode, int isomo, bool foundBF, int NSOMOMax, int getaddr, i
 
     if(isomo == NSOMOMax){
         if(inode->addr == getaddr){
-            for(int i = NSOMOMax-1; i > -1; i--){
+            int i;
+            for(i = NSOMOMax-1; i > -1; i--){
                 vecBF[i] = inode->cpl;
                 inode = inode->PREV;
             }
@@ -150,7 +151,8 @@ void getIthDet(Node *inode, int isomo, bool foundBF, int NSOMOMax, int getaddr,
 
     if(isomo == NSOMOMax){
         if(inode->addr == getaddr){
-            for(int i = NSOMOMax-1; i > -1; i--){
+            int i;
+            for(i = NSOMOMax-1; i > -1; i--){
                 vecBF[i] = inode->cpl;
                 inode = inode->PREV;
             }
@@ -224,7 +226,8 @@ void getDetlist(Node *inode, int isomo, int NSOMOMax, int *vecBF, int *detlist){
 
     if(isomo == NSOMOMax){
         int idet=0;
-        for(int k=0;k<NSOMOMax;k++){
+        int k;
+        for(k=0;k<NSOMOMax;k++){
             if(vecBF[k] == 1) idet = idet | (1<<(NSOMOMax-1-k));
         }
         detlist[inode->addr]=idet;

src/davidson/EZFIO.cfg

@@ -34,6 +34,12 @@ doc: If |true|, a memory-mapped file may be used to store the W and S2 vectors i
 default: True
 interface: ezfio,provider,ocaml
 
+[csf_based]
+type: logical
+doc: If |true|, use the CSF-based algorithm
+default: False
+interface: ezfio,provider,ocaml
+
 [distributed_davidson]
 type: logical
 doc: If |true|, use the distributed algorithm
@@ -52,3 +58,8 @@ doc: Maximum number of determinants where |H| is fully diagonalized
 interface: ezfio,provider,ocaml
 default: 1000
 
+[without_diagonal]
+type: logical
+doc: If |true|, don't use denominator
+default: False
+interface: ezfio,provider,ocaml

src/davidson/diagonalization_hcsf_dressed.irp.f

@@ -447,14 +447,24 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
       ! Compute residual vector and davidson step
       ! -----------------------------------------
 
-      !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
+      if (without_diagonal) then
-      do k=1,N_st_diag
+        !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
-        do i=1,sze
+        do k=1,N_st_diag
-           U(i,k) =  (lambda(k) * U(i,k) - W(i,k) )      &
+          do i=1,sze
-              /max(H_jj(i) - lambda (k),1.d-2)
+             U(i,k) =  (lambda(k) * U(i,k) - W(i,k) )      &
+                /max(H_jj(i) - lambda (k),1.d-2)
+          enddo
         enddo
-      enddo
+        !$OMP END PARALLEL DO
-      !$OMP END PARALLEL DO
+      else
+        !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
+        do k=1,N_st_diag
+          do i=1,sze
+             U(i,k) =  (lambda(k) * U(i,k) - W(i,k) )  
+          enddo
+        enddo
+        !$OMP END PARALLEL DO
+      endif
 
       do k=1,N_st
         residual_norm(k) = u_dot_u(U(1,k),sze)

src/davidson/diagonalize_ci.irp.f

@@ -42,7 +42,7 @@ END_PROVIDER
    logical                        :: converged
    logical                        :: do_csf
 
-   PROVIDE threshold_davidson nthreads_davidson
+   PROVIDE threshold_davidson nthreads_davidson distributed_davidson
    ! Guess values for the "N_states" states of the |CI| eigenvectors
    do j=1,min(N_states,N_det)
      do i=1,N_det
@@ -56,9 +56,7 @@ END_PROVIDER
      enddo
    enddo
 
-!   Deactivated temporarily: bug in N_csf
+   do_csf = s2_eig .and. only_expected_s2 .and. csf_based
-!   do_csf = s2_eig .and. only_expected_s2 .and. (expected_s2 == 0.d0)
-   do_csf = .False.
 
    if (diag_algorithm == "Davidson") then
 

src/davidson/u0_h_u0.irp.f

@@ -46,7 +46,7 @@ subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
   do i=1,N_st
     norm = u_dot_u(u_0(1,i),n)
     if (norm /= 0.d0) then
-      e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)
+      e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n) / dsqrt(norm)
     else
       e_0(i) = 0.d0
     endif

src/davidson/u0_hs2_u0.irp.f

@@ -75,8 +75,8 @@ subroutine u_0_HS2_u_0(e_0,s_0,u_0,n,keys_tmp,Nint,N_st,sze)
   do i=1,N_st
     norm = u_dot_u(u_0(1,i),n)
     if (norm /= 0.d0) then
-      e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)
+      e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/norm
-      s_0(i) = u_dot_v(s_vec(1,i),u_0(1,i),n)
+      s_0(i) = u_dot_v(s_vec(1,i),u_0(1,i),n)/norm
     else
       e_0(i) = 0.d0
       s_0(i) = 0.d0

src/mo_one_e_ints/mo_overlap.irp.f

@@ -1,4 +1,3 @@
-
 BEGIN_PROVIDER [ double precision, mo_overlap,(mo_num,mo_num) ]
   implicit none
   BEGIN_DOC

src/mo_two_e_ints/map_integrals.irp.f

@@ -296,6 +296,8 @@ end
  ! If true, the excitation is banned in the selection. Useful with local MOs.
  END_DOC
  banned_excitation = .False.
+ use_banned_excitation = .False.
+
  integer :: i,j, icount
  integer(key_kind)              :: idx
  double precision :: tmp

src/zmq/utils.irp.f

@@ -127,9 +127,9 @@ function zmq_port(ishift)
   END_DOC
   integer, intent(in)            :: ishift
   character*(8)                  :: zmq_port
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   write(zmq_port,'(I8)') zmq_port_start+ishift
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
   zmq_port = adjustl(trim(zmq_port))
 end
 
@@ -520,9 +520,9 @@ subroutine new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in)
 
   zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
   zmq_socket_pull      = new_zmq_pull_socket ()
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   write(name,'(A,I8.8)') trim(name_in)//'.', icount
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
   sze = len(trim(name))
   zmq_state = trim(name)
   call lowercase(name,sze)
@@ -586,9 +586,9 @@ subroutine end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in)
   integer, save                  :: icount=0
 
   icount = icount+1
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   write(name,'(A,I8.8)') trim(name_in)//'.', icount
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
   sze = len(trim(name))
   call lowercase(name,sze)
   if (name /= zmq_state) then
@@ -710,9 +710,9 @@ integer function disconnect_from_taskserver_state(zmq_to_qp_run_socket, worker_i
 
   disconnect_from_taskserver_state = -1
 
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   write(message,*) 'disconnect '//trim(state), worker_id
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
 
   sze = min(510,len(trim(message)))
   rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
@@ -789,9 +789,9 @@ integer function zmq_abort(zmq_to_qp_run_socket)
   character*(512)                :: message
   zmq_abort = 0
 
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   write(message,*) 'abort '
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
 
 
   sze = len(trim(message))
@@ -833,9 +833,9 @@ integer function task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_i
 
   task_done_to_taskserver = 0
 
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   write(message,*) 'task_done '//trim(zmq_state), worker_id, task_id
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
 
   sze = len(trim(message))
   rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
@@ -868,11 +868,11 @@ integer function tasks_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_
 
   tasks_done_to_taskserver = 0
 
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   allocate(character(LEN=64+n_tasks*12) :: message)
   write(fmt,*) '(A,X,A,I10,X,', n_tasks, '(I11,1X))'
   write(message,*) 'task_done '//trim(zmq_state), worker_id, (task_id(k), k=1,n_tasks)
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
 
   sze = len(trim(message))
   rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
@@ -914,9 +914,9 @@ integer function get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id
 
   get_task_from_taskserver = 0
 
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   write(message,*) 'get_task '//trim(zmq_state), worker_id
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
 
   sze = len(trim(message))
   rc = f77_zmq_send(zmq_to_qp_run_socket, message, sze, 0)
@@ -977,9 +977,9 @@ integer function get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id,task_i
 
   get_tasks_from_taskserver = 0
 
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   write(message,'(A,A,X,I10,I10)') 'get_tasks ', trim(zmq_state), worker_id, n_tasks
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
 
   sze = len(trim(message))
   rc = f77_zmq_send(zmq_to_qp_run_socket, message, sze, 0)
@@ -1079,9 +1079,9 @@ integer function zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,mo
 
   zmq_delete_task = 0
 
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   write(message,*) 'del_task ', zmq_state, task_id
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
   rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)
   if (rc /= len(trim(message))) then
     zmq_delete_task = -1
@@ -1121,9 +1121,9 @@ integer function zmq_delete_task_async_send(zmq_to_qp_run_socket,task_id,sending
   endif
   zmq_delete_task_async_send = 0
 
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   write(message,*) 'del_task ', zmq_state, task_id
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
   rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)
   if (rc /= len(trim(message))) then
     zmq_delete_task_async_send = -1
@@ -1181,10 +1181,10 @@ integer function zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n
 
   allocate(character(LEN=64+n_tasks*12) :: message)
 
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   write(fmt,*) '(A,1X,A,1X,', n_tasks, '(I11,1X))'
   write(message,*) 'del_task '//trim(zmq_state), (task_id(k), k=1,n_tasks)
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
 
 
   rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)
@@ -1230,10 +1230,10 @@ integer function zmq_delete_tasks_async_send(zmq_to_qp_run_socket,task_id,n_task
 
   allocate(character(LEN=64+n_tasks*12) :: message)
 
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   write(fmt,*) '(A,1X,A,1X,', n_tasks, '(I11,1X))'
   write(message,*) 'del_task '//trim(zmq_state), (task_id(k), k=1,n_tasks)
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
 
 
   rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)