Accelerated S^2

plugins/MRCC_CASSD/.gitignore

@@ -28,5 +28,5 @@ Utils
 ezfio_interface.irp.f
 irpf90.make
 irpf90_entities
-mrcc
+mrcc_cassd
 tags

plugins/MRCC_CASSD/README.rst

@@ -24,10 +24,10 @@ Documentation
 .. Do not edit this section. It was auto-generated from the
 .. by the `update_README.py` script.
 
-`mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_CASSD/mrcc.irp.f#L1>`_
+`mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_CASSD/mrcc_cassd.irp.f#L1>`_
   Undocumented
 
 
-`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_CASSD/mrcc.irp.f#L7>`_
+`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_CASSD/mrcc_cassd.irp.f#L11>`_
   Undocumented
 

scripts/qp_set_frozen_core.py

@@ -3,7 +3,7 @@
 import os
 import sys
 
-sys.path = [ os.environ["QP_ROOT"]+"/EZFIO/Python" ] + sys.path
+sys.path = [ os.environ["QP_ROOT"]+"/install/EZFIO/Python" ] + sys.path
 from ezfio import ezfio
 
 ezfio.set_filename(sys.argv[1])

src/Determinants/README.rst

@@ -217,7 +217,7 @@ Documentation
   det_coef
 
 
-`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1139>`_
+`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1138>`_
   Build connection proxy between determinants
 
 
@@ -391,7 +391,11 @@ Documentation
   Returns <S^2>
 
 
-`get_s2_u0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L82>`_
+`get_s2_u0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L109>`_
+  Undocumented
+
+
+`get_s2_u0_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L82>`_
   Undocumented
 
 
@@ -508,7 +512,7 @@ Documentation
   Energy of the reference bitmask used in Slater rules
 
 
-`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1131>`_
+`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1130>`_
   Number of integers to represent the connections between determinants
 
 

src/Determinants/s2.irp.f

@@ -79,7 +79,7 @@ BEGIN_PROVIDER [ double precision, s2_values, (N_states) ]
 END_PROVIDER
 
 
-subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
+subroutine get_s2_u0_old(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
  implicit none
  use bitmasks
  integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax)
@@ -89,32 +89,60 @@ subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
  integer :: i,j,l
  double precision :: s2_tmp
  s2 = 0.d0
-!print*,'IN get_s2_u0'
-!print*,'n,nmax = ',n,nmax
- double precision :: accu
- accu = 0.d0
- do i = 1,n
-  accu += psi_coefs_tmp(i) * psi_coefs_tmp(i)
-! print*,'psi_coef = ',psi_coefs_tmp(i)
- enddo
-!print*,'accu = ',accu
-!print*,''
  !$OMP PARALLEL DO DEFAULT(NONE) &
  !$OMP PRIVATE(i,j,s2_tmp) SHARED(n,psi_coefs_tmp,psi_keys_tmp,N_int) REDUCTION(+:s2) SCHEDULE(dynamic) 
  do i=1,n
    do j=i+1,n
      call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,j),s2_tmp,N_int)
-     s2 += (psi_coefs_tmp(i)+psi_coefs_tmp(i))*psi_coefs_tmp(j)*s2_tmp
+     s2 += psi_coefs_tmp(i)*psi_coefs_tmp(j)*s2_tmp
-!    s2 = s2 + 2.d0 * psi_coefs_tmp(i)*psi_coefs_tmp(j)*s2_tmp
    enddo
  enddo
  !$OMP END PARALLEL DO
+ s2 = s2+s2
  do i=1,n
    call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,i),s2_tmp,N_int)
    s2 += psi_coefs_tmp(i)*psi_coefs_tmp(i)*s2_tmp
  enddo
  s2 +=  S_z2_Sz
-!print*,'s2 = ',s2
+end
-!print*,''
+
+subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
+ implicit none
+ use bitmasks
+ integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax)
+ integer, intent(in) :: n,nmax
+ double precision, intent(in) :: psi_coefs_tmp(nmax)
+ double precision, intent(out) :: s2
+ double precision :: s2_tmp
+ integer :: i,j,l,jj
+ integer, allocatable           :: idx(:)
+ s2 = 0.d0
+ !$OMP PARALLEL DEFAULT(NONE)                                        &
+     !$OMP PRIVATE(i,j,s2_tmp,idx)                                   &
+     !$OMP SHARED(n,psi_coefs_tmp,psi_keys_tmp,N_int,davidson_threshold)&
+     !$OMP REDUCTION(+:s2)
+ allocate(idx(0:n))
+ !$OMP DO SCHEDULE(dynamic)
+ do i=1,n
+   idx(0) = i
+   call filter_connected_davidson(psi_keys_tmp,psi_keys_tmp(1,1,i),N_int,i-1,idx)
+   do jj=1,idx(0)
+     j = idx(jj)
+     if ( dabs(psi_coefs_tmp(j)) + dabs(psi_coefs_tmp(i))            &
+           > davidson_threshold ) then
+       call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,j),s2_tmp,N_int)
+       s2 = s2 + psi_coefs_tmp(i)*psi_coefs_tmp(j)*s2_tmp
+     endif
+   enddo
+ enddo
+ !$OMP END DO
+ deallocate(idx)
+ !$OMP END PARALLEL
+ s2 = s2+s2
+ do i=1,n
+   call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,i),s2_tmp,N_int)
+   s2 = s2 + psi_coefs_tmp(i)*psi_coefs_tmp(i)*s2_tmp
+ enddo
+ s2 = s2 + S_z2_Sz
 end
 

src/Determinants/slater_rules.irp.f

@@ -1092,10 +1092,9 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
   ASSERT (Nint == N_int)
   ASSERT (n>0)
   PROVIDE ref_bitmask_energy
-  integer, parameter             :: block_size = 157
   !$OMP PARALLEL DEFAULT(NONE)                                       &
       !$OMP PRIVATE(i,hij,j,k,idx,jj,vt)                             &
-      !$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0)
+      !$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,davidson_threshold)
   !$OMP DO SCHEDULE(static)
   do i=1,n
     v_0(i) = H_jj(i) * u_0(i)
@@ -1109,7 +1108,7 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
     call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
     do jj=1,idx(0)
       j = idx(jj)
-      if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
+      if ( dabs(u_0(j)) + dabs(u_0(i)) > davidson_threshold ) then
         call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
         vt (i) = vt (i) + hij*u_0(j)
         vt (j) = vt (j) + hij*u_0(i)

src/Ezfio_files/README.rst

@@ -90,12 +90,12 @@ Documentation
   Output file for MOGuess
 
 
-`output_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
+`output_mrcc_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
-  Output file for MRCC
+  Output file for MRCC_CASSD
 
 
-`output_mrcc_general <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
+`output_mrcc_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
-  Output file for MRCC_general
+  Output file for MRCC_Utils
 
 
 `output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_