added new feature for new dft functionals

ocaml/.gitignore

@@ -17,6 +17,7 @@ Input_dressing.ml
 Input_mo_one_e_ints.ml
 Input_mo_two_e_erf_ints.ml
 Input_mo_two_e_ints.ml
+Input_new_functionals.ml
 Input_nuclei.ml
 Input_perturbation.ml
 Input_pseudo.ml

scripts/functionals/do_not_touch_func/EZFIO.cfg

@@ -0,0 +1,18 @@
+[new_exchange_functional]
+type: character*(32)
+doc: name of the exchange functional
+interface: ezfio, provider, ocaml
+default: short_range_LDA
+
+[new_correlation_functional]
+type: character*(32)
+doc: name of the correlation functional
+interface: ezfio, provider, ocaml
+default: short_range_LDA
+
+[new_HF_exchange]
+type: double precision
+doc: Percentage of HF exchange in the DFT model
+interface: ezfio,provider,ocaml
+default: 0.
+

scripts/functionals/do_not_touch_func/NEED

@@ -0,0 +1 @@
+

scripts/functionals/do_not_touch_func/e_x.irp.f

@@ -0,0 +1,33 @@
+
+ BEGIN_PROVIDER[double precision, energy_x_new_functional, (N_states) ]
+&BEGIN_PROVIDER[double precision, energy_c_new_functional, (N_states) ]
+ implicit none
+ BEGIN_DOC
+! energy_x_new_functional = define here your functional 
+! energy_c_new_functional = define here your functional 
+ END_DOC
+ energy_x_new_functional = 0.d0
+ energy_c_new_functional = 0.d0
+ if(trim(new_exchange_functional)=="your_new_keyword")then
+  energy_x_new_functional = 0.d0 ! replace by your new provider  
+ else if(new_exchange_functional.EQ."None")then
+  energy_x_new_functional = 0.d0 ! replace by your new provider  
+ else 
+   print*, 'Exchange functional required does not exist ...'
+   print*,'new_exchange_functional',new_exchange_functional
+   stop
+ endif
+
+ if(trim(new_correlation_functional)=="your_new_keyword")then
+  energy_c_new_functional = 0.d0  ! replace by your new provider  
+ else if(new_correlation_functional.EQ."None")then
+  energy_c_new_functional = 0.d0  ! replace by your new provider  
+ else 
+   print*, 'Correlation functional required does not exist ...'
+   print*,'new_correlation_functional',new_correlation_functional
+   stop
+ endif
+
+END_PROVIDER 
+
+

scripts/functionals/do_not_touch_func/pot_x_general.irp.f

@@ -0,0 +1,40 @@
+
+ BEGIN_PROVIDER [double precision, potential_new_functional_x_alpha_ao,(ao_num,ao_num,N_states)]
+&BEGIN_PROVIDER [double precision, potential_new_functional_x_beta_ao,(ao_num,ao_num,N_states)]
+&BEGIN_PROVIDER [double precision, potential_new_functional_c_alpha_ao,(ao_num,ao_num,N_states)]
+&BEGIN_PROVIDER [double precision, potential_new_functional_c_beta_ao,(ao_num,ao_num,N_states)]
+ implicit none
+ BEGIN_DOC
+! define here your exchange/correlation potentials for alpha/beta electrons 
+ END_DOC
+ potential_new_functional_x_alpha_ao = 0.d0
+ potential_new_functional_c_alpha_ao = 0.d0
+ potential_new_functional_x_beta_ao = 0.d0
+ potential_new_functional_c_beta_ao = 0.d0
+  if(trim(new_exchange_functional)=="your_new_keyword")then
+   potential_new_functional_x_alpha_ao = 0.d0 ! replace by your new provider 
+   potential_new_functional_x_beta_ao  = 0.d0 ! replace by your new provider 
+  else if(new_exchange_functional.EQ."None")then
+   potential_new_functional_x_alpha_ao = 0.d0
+   potential_new_functional_x_beta_ao = 0.d0
+  else
+   print*, 'Exchange functional required does not exist ...'
+   print*,'new_exchange_functional',new_exchange_functional
+   stop
+  endif
+
+  if(trim(new_correlation_functional)=="your_new_keyword")then
+   potential_new_functional_c_alpha_ao = 0.d0 ! replace by your new provider 
+   potential_new_functional_c_beta_ao  = 0.d0 ! replace by your new provider 
+  else if(new_correlation_functional.EQ."None")then
+   potential_new_functional_c_alpha_ao = 0.d0
+   potential_new_functional_c_beta_ao = 0.d0
+  else
+   print*, 'Correlation functional required does not ecist ...'
+   print*,'new_correlation_functional',new_correlation_functional
+   stop
+  endif
+
+
+END_PROVIDER
+

src/davidson/davidson_parallel.irp.f

@@ -35,31 +35,50 @@ subroutine davidson_run_slave(thread,iproc)
   integer(ZMQ_PTR)               :: zmq_socket_push
 
   integer, external              :: connect_to_taskserver
-  integer                        :: doexit, send, receive
+  integer, external              :: zmq_get_N_states_diag
 
+  PROVIDE mpi_rank
   zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
+  zmq_socket_push      = new_zmq_push_socket(thread)
 
+
+  integer :: ierr, doexit
+  do
     doexit = 0
+    if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
+      call sleep( int(1.5+float(mpi_rank)/10.) )
       if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
         doexit=1
       endif
+    endif
+
     IRP_IF MPI
       include 'mpif.h'
-    integer :: ierr
+      integer :: sendbuf, recvbuf
-    send = doexit
+      sendbuf = doexit
-    call MPI_AllReduce(send, receive, 1, MPI_INTEGER, MPI_SUM, MPI_COMM_WORLD, ierr)
+      recvbuf = doexit
+      call MPI_ALLREDUCE(sendbuf, recvbuf, 1, MPI_INTEGER, MPI_SUM, MPI_COMM_WORLD, ierr)
       if (ierr /= MPI_SUCCESS) then
-      doexit=1
+        print *,  irp_here//': Unable to reduce '
+        stop -1
       endif
-    doexit = receive 
+      doexit = recvbuf
     IRP_ENDIF
-  if (doexit) then
+
-    call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
+    if (doexit == 0) then
-    return
+        exit
+    else
+        print *,  irp_here, ': retrying connection (', doexit, ')'
     endif
+  enddo
 
-  zmq_socket_push      = new_zmq_push_socket(thread)
+  do
-      
+    if (zmq_get_N_states_diag(zmq_to_qp_run_socket, 1) /= -1) then
+      exit
+    endif
+    print *,  irp_here, ': Waiting for N_states_diag'
+    call sleep(1)
+  enddo
   call davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_states_diag, N_det, worker_id)
 
   integer, external :: disconnect_from_taskserver
@@ -72,8 +91,7 @@ subroutine davidson_run_slave(thread,iproc)
   endif
 
   call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
-  call end_zmq_push_socket(zmq_socket_push)
+  call end_zmq_push_socket(zmq_socket_push,thread)
-
 end subroutine
 
 
@@ -123,9 +141,8 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze,
   endif
 
   do while (zmq_get_dmatrix(zmq_to_qp_run_socket, worker_id, 'u_t', u_t, ni, nj, size(u_t,kind=8)) == -1)
-    print *,  'mpi_rank, N_states_diag, N_det'
+    call sleep(1)
-    print *,  mpi_rank, N_states_diag, N_det
+    print *,  irp_here, ': waiting for u_t...'
-    stop 'u_t'
   enddo
 
   IRP_IF MPI
@@ -330,9 +347,9 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
 
   call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'davidson')
 
-!  integer :: N_states_diag_save
+  integer :: N_states_diag_save
-!  N_states_diag_save = N_states_diag
+  N_states_diag_save = N_states_diag
-!  N_states_diag = N_st
+  N_states_diag = N_st
   if (zmq_put_N_states_diag(zmq_to_qp_run_socket, 1) == -1) then
     stop 'Unable to put N_states_diag on ZMQ server'
   endif
@@ -451,8 +468,8 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
   !$OMP TASKWAIT
   !$OMP END PARALLEL
 
-!  N_states_diag = N_states_diag_save
+  N_states_diag = N_states_diag_save
-!  SOFT_TOUCH N_states_diag
+  SOFT_TOUCH N_states_diag
 end
 
 
@@ -565,4 +582,3 @@ integer function zmq_get_N_states_diag(zmq_to_qp_run_socket, worker_id)
     endif
   IRP_ENDIF
 end
-

src/dft_one_e/NEED

@@ -1 +1,2 @@
 dft_utils_one_e
+new_functionals

src/dft_one_e/e_xc_general.irp.f

@@ -20,6 +20,8 @@
   else if(exchange_functional.EQ."None")then
    energy_x = 0.d0
    energy_x = 0.d0
+  else if(exchange_functional.EQ."my_functional")then
+   energy_x = energy_x_new_functional
   else
    print*, 'Exchange functional required does not exist ...'
    print*,'exchange_functional',exchange_functional
@@ -41,6 +43,8 @@
   else if(correlation_functional.EQ."None")then
    energy_c = 0.d0
    energy_c = 0.d0
+  else if(correlation_functional.EQ."my_functional")then
+   energy_c = energy_c_new_functional
   else
    print*, 'Correlation functional required does not ecist ...'
    print*,'correlation_functional',correlation_functional

src/dft_one_e/pot_general.irp.f

@@ -20,6 +20,9 @@
   else if(exchange_functional.EQ."PBE")then
    potential_x_alpha_ao = potential_x_alpha_ao_PBE
    potential_x_beta_ao = potential_x_beta_ao_PBE
+  else if(exchange_functional.EQ."my_functional")then
+   potential_x_alpha_ao = potential_new_functional_x_alpha_ao
+   potential_x_beta_ao  = potential_new_functional_x_beta_ao
   else if(exchange_functional.EQ."None")then
    potential_x_alpha_ao = 0.d0
    potential_x_beta_ao = 0.d0
@@ -41,6 +44,9 @@
   else if(correlation_functional.EQ."PBE")then
    potential_c_alpha_ao = potential_c_alpha_ao_PBE
    potential_c_beta_ao = potential_c_beta_ao_PBE
+  else if(correlation_functional.EQ."my_functional")then
+   potential_c_alpha_ao = potential_new_functional_c_alpha_ao
+   potential_c_beta_ao  = potential_new_functional_c_beta_ao
   else if(correlation_functional.EQ."None")then
    potential_c_alpha_ao = 0.d0
    potential_c_beta_ao = 0.d0