PROVIDING bug

plugins/local/tc_bi_ortho/slater_tc_opt.irp.f

@@ -8,8 +8,13 @@ subroutine provide_all_three_ints_bi_ortho()
   END_DOC
 
   implicit none
+  double precision :: t1, t2
+
   PROVIDE ao_two_e_integrals_in_map
 
+  print *, ' start provide_all_three_ints_bi_ortho'
+  call wall_time(t1)
+
   if(three_body_h_tc) then
 
     if(three_e_3_idx_term) then
@@ -32,6 +37,9 @@ subroutine provide_all_three_ints_bi_ortho()
 
   endif
 
+  call wall_time(t2)
+  print *, ' end provide_all_three_ints_bi_ortho after (min) = ', (t2-t1)/60.d0
+
   return
 end
 
@@ -83,8 +91,11 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
   integer,           intent(in) :: Nint
   integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
   double precision, intent(out) :: hmono, htwoe, hthree, htot
+
   integer                       :: degree
 
+  PROVIDE pure_three_body_h_tc
+
   hmono  = 0.d0
   htwoe  = 0.d0
   htot   = 0.d0
@@ -99,7 +110,7 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
     if(degree == 0) then
       call diag_htilde_mu_mat_fock_bi_ortho  (Nint, key_i, hmono, htwoe, hthree, htot)
     else if (degree == 1) then
-      call single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i , hmono, htwoe, hthree, htot)
+      call single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
     else if(degree == 2) then
       call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
     endif
@@ -111,7 +122,7 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
     if(degree == 0) then
       call diag_htilde_mu_mat_fock_bi_ortho  (Nint, key_i, hmono, htwoe, hthree, htot)
     else if (degree == 1) then
-      call single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i , hmono, htwoe, hthree, htot)
+      call single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
     else if(degree == 2) then
       call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
     else
@@ -154,11 +165,11 @@ subroutine htilde_mu_mat_opt_bi_ortho_no_3e(key_j, key_i, Nint, htot)
   call get_excitation_degree(key_i, key_j, degree, Nint)
   if(degree.gt.2) return
 
-  if(degree == 0)then
+  if(degree == 0) then
     call diag_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_i,htot)
-  else if (degree == 1)then
+  else if (degree == 1) then
     call single_htilde_mu_mat_fock_bi_ortho_no_3e(Nint,key_j, key_i , htot)
-  else if(degree == 2)then
+  else if(degree == 2) then
     call double_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
   endif
 

plugins/local/tc_bi_ortho/slater_tc_opt_diag.irp.f

@@ -15,6 +15,8 @@
   implicit none
   double precision :: hmono, htwoe, htot, hthree
 
+  PROVIDE N_int
+  PROVIDE HF_bitmask
   PROVIDE mo_l_coef mo_r_coef
 
   call diag_htilde_mu_mat_bi_ortho_slow(N_int, HF_bitmask, hmono, htwoe, htot)

plugins/local/tc_bi_ortho/slater_tc_opt_single.irp.f

@@ -19,6 +19,7 @@ subroutine  single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe,
   integer,           intent(in) :: Nint
   integer(bit_kind), intent(in) :: key_j(Nint,2), key_i(Nint,2)
   double precision, intent(out) :: hmono, htwoe, hthree, htot
+
   integer                       :: occ(Nint*bit_kind_size,2)
   integer                       :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
   integer                       :: degree,exc(0:2,2,2)
@@ -44,27 +45,28 @@ subroutine  single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe,
   call bitstring_to_list_ab(key_i, occ, Ne, Nint)
   call get_single_excitation(key_i, key_j, exc, phase, Nint)
   call decode_exc(exc, 1, h1, p1, h2, p2, s1, s2)
-  call get_single_excitation_from_fock_tc(key_i, key_j, h1, p1, s1, phase, hmono, htwoe, hthree, htot)
+  call get_single_excitation_from_fock_tc(Nint, key_i, key_j, h1, p1, s1, phase, hmono, htwoe, hthree, htot)
 
 end
 
 ! ---
 
-subroutine get_single_excitation_from_fock_tc(key_i, key_j, h, p, spin, phase, hmono, htwoe, hthree, htot)
+subroutine get_single_excitation_from_fock_tc(Nint, key_i, key_j, h, p, spin, phase, hmono, htwoe, hthree, htot)
 
   use bitmasks
 
   implicit none
+  integer,           intent(in)  :: Nint
   integer,           intent(in)  :: h, p, spin
   double precision,  intent(in)  :: phase
-  integer(bit_kind), intent(in)  :: key_i(N_int,2), key_j(N_int,2)
+  integer(bit_kind), intent(in)  :: key_i(Nint,2), key_j(Nint,2)
   double precision,  intent(out) :: hmono, htwoe, hthree, htot
 
-  integer(bit_kind)              :: differences(N_int,2)
+  integer(bit_kind)              :: differences(Nint,2)
-  integer(bit_kind)              :: hole(N_int,2)
+  integer(bit_kind)              :: hole(Nint,2)
-  integer(bit_kind)              :: partcl(N_int,2)
+  integer(bit_kind)              :: partcl(Nint,2)
-  integer                        :: occ_hole(N_int*bit_kind_size,2)
+  integer                        :: occ_hole(Nint*bit_kind_size,2)
-  integer                        :: occ_partcl(N_int*bit_kind_size,2)
+  integer                        :: occ_partcl(Nint*bit_kind_size,2)
   integer                        :: n_occ_ab_hole(2),n_occ_ab_partcl(2)
   integer                        :: i0,i
   double precision               :: buffer_c(mo_num),buffer_x(mo_num)
@@ -74,7 +76,7 @@ subroutine get_single_excitation_from_fock_tc(key_i, key_j, h, p, spin, phase, h
     buffer_x(i) = tc_2e_3idx_exchange_integrals(i,p,h)
   enddo
 
-  do i = 1, N_int
+  do i = 1, Nint
     differences(i,1) = xor(key_i(i,1), ref_closed_shell_bitmask(i,1))
     differences(i,2) = xor(key_i(i,2), ref_closed_shell_bitmask(i,2))
     hole       (i,1) = iand(differences(i,1), ref_closed_shell_bitmask(i,1))
@@ -83,8 +85,8 @@ subroutine get_single_excitation_from_fock_tc(key_i, key_j, h, p, spin, phase, h
     partcl     (i,2) = iand(differences(i,2), key_i(i,2))
   enddo
 
-  call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int)
+  call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, Nint)
-  call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int)
+  call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, Nint)
   hmono = mo_bi_ortho_tc_one_e(p,h)
   htwoe = fock_op_2_e_tc_closed_shell(p,h)
 
@@ -122,7 +124,7 @@ subroutine get_single_excitation_from_fock_tc(key_i, key_j, h, p, spin, phase, h
 
   hthree = 0.d0
   if (three_body_h_tc .and. elec_num.gt.2 .and. three_e_4_idx_term) then
-    call three_comp_fock_elem(key_i, h, p, spin, hthree)
+    call three_comp_fock_elem(Nint, key_i, h, p, spin, hthree)
   endif
 
   htwoe  = htwoe * phase
@@ -134,24 +136,27 @@ end
 
 ! ---
 
-subroutine three_comp_fock_elem(key_i,h_fock,p_fock,ispin_fock,hthree)
+subroutine three_comp_fock_elem(Nint, key_i, h_fock, p_fock, ispin_fock, hthree)
- implicit none
- integer,intent(in) :: h_fock,p_fock,ispin_fock
- integer(bit_kind), intent(in) :: key_i(N_int,2)
- double precision, intent(out) :: hthree
- integer :: nexc(2),i,ispin,na,nb
- integer(bit_kind) :: hole(N_int,2)
- integer(bit_kind) :: particle(N_int,2)
- integer :: occ_hole(N_int*bit_kind_size,2)
- integer :: occ_particle(N_int*bit_kind_size,2)
- integer :: n_occ_ab_hole(2),n_occ_ab_particle(2)
- integer(bit_kind)              :: det_tmp(N_int,2)
 
+  implicit none
+  integer,           intent(in)  :: Nint
+  integer,           intent(in)  :: h_fock, p_fock, ispin_fock
+  integer(bit_kind), intent(in)  :: key_i(Nint,2)
+  double precision,  intent(out) :: hthree
+
+  integer                        :: nexc(2),i,ispin,na,nb
+  integer(bit_kind)              :: hole(Nint,2)
+  integer(bit_kind)              :: particle(Nint,2)
+  integer                        :: occ_hole(Nint*bit_kind_size,2)
+  integer                        :: occ_particle(Nint*bit_kind_size,2)
+  integer                        :: n_occ_ab_hole(2),n_occ_ab_particle(2)
+  integer(bit_kind)              :: det_tmp(Nint,2)
 
   nexc(1) = 0
   nexc(2) = 0
+
   !! Get all the holes and particles of key_i with respect to the ROHF determinant
-  do i=1,N_int
+  do i = 1, Nint
     hole(i,1)     = xor(key_i(i,1),ref_bitmask(i,1))
     hole(i,2)     = xor(key_i(i,2),ref_bitmask(i,2))
     particle(i,1) = iand(hole(i,1),key_i(i,1))
@@ -161,13 +166,14 @@ subroutine three_comp_fock_elem(key_i,h_fock,p_fock,ispin_fock,hthree)
     nexc(1)       = nexc(1) + popcnt(hole(i,1))
     nexc(2)       = nexc(2) + popcnt(hole(i,2))
   enddo
+
   integer                        :: tmp(2)
   !DIR$ FORCEINLINE
-  call bitstring_to_list_ab(particle, occ_particle, tmp, N_int)
+  call bitstring_to_list_ab(particle, occ_particle, tmp, Nint)
   ASSERT (tmp(1) == nexc(1)) ! Number of particles alpha
   ASSERT (tmp(2) == nexc(2)) ! Number of particle beta 
   !DIR$ FORCEINLINE
-  call bitstring_to_list_ab(hole, occ_hole, tmp, N_int)
+  call bitstring_to_list_ab(hole, occ_hole, tmp, Nint)
   ASSERT (tmp(1) == nexc(1)) ! Number of holes alpha
   ASSERT (tmp(2) == nexc(2)) ! Number of holes beta 
 
@@ -181,15 +187,18 @@ subroutine three_comp_fock_elem(key_i,h_fock,p_fock,ispin_fock,hthree)
   do ispin=1,2
     na = elec_num_tab(ispin)
     nb = elec_num_tab(iand(ispin,1)+1)
-    do i=1,nexc(ispin)
+    do i = 1, nexc(ispin)
       !DIR$ FORCEINLINE
-      call fock_ac_tc_operator( occ_particle(i,ispin), ispin, det_tmp, h_fock,p_fock, ispin_fock, hthree, N_int,na,nb)
+      call fock_ac_tc_operator( occ_particle(i,ispin), ispin, det_tmp, h_fock,p_fock, ispin_fock, hthree, Nint, na, nb)
       !DIR$ FORCEINLINE
-      call fock_a_tc_operator ( occ_hole    (i,ispin), ispin, det_tmp, h_fock,p_fock, ispin_fock, hthree, N_int,na,nb)
+      call fock_a_tc_operator ( occ_hole    (i,ispin), ispin, det_tmp, h_fock,p_fock, ispin_fock, hthree, Nint, na, nb)
     enddo
   enddo
+
 end
 
+! ---
+
 subroutine fock_ac_tc_operator(iorb,ispin,key, h_fock,p_fock, ispin_fock,hthree,Nint,na,nb)
   use bitmasks
   implicit none
@@ -365,12 +374,18 @@ subroutine fock_a_tc_operator(iorb,ispin,key, h_fock,p_fock, ispin_fock,hthree,N
 
 end
 
+! ---
+
+BEGIN_PROVIDER [double precision, fock_op_2_e_tc_closed_shell, (mo_num, mo_num)]
 
-BEGIN_PROVIDER [double precision, fock_op_2_e_tc_closed_shell, (mo_num, mo_num) ]
- implicit none
   BEGIN_DOC
-! Closed-shell part of the Fock operator for the TC operator
+  ! Closed-shell part of the Fock operator for the TC operator
   END_DOC
+ 
+  implicit none
+
+  PROVIDE N_int
+
   integer           :: h0,p0,h,p,k0,k,i
   integer           :: n_occ_ab(2)
   integer           :: occ(N_int*bit_kind_size,2)
@@ -382,6 +397,7 @@ BEGIN_PROVIDER [double precision, fock_op_2_e_tc_closed_shell, (mo_num, mo_num)
  
   fock_op_2_e_tc_closed_shell = -1000.d0
   call bitstring_to_list_ab(ref_closed_shell_bitmask, occ, n_occ_ab, N_int)
+
   do i = 1, N_int
     key_virt(i,1) = full_ijkl_bitmask(i)
     key_virt(i,2) = full_ijkl_bitmask(i)
@@ -391,7 +407,7 @@ BEGIN_PROVIDER [double precision, fock_op_2_e_tc_closed_shell, (mo_num, mo_num)
   call bitstring_to_list_ab(key_virt, occ_virt, n_occ_ab_virt, N_int)
   ! docc ---> virt single excitations
   do h0 = 1,  n_occ_ab(1)
-  h=occ(h0,1)
+    h = occ(h0,1)
     do p0 = 1, n_occ_ab_virt(1)
       p = occ_virt(p0,1)
       accu = 0.d0
@@ -406,7 +422,7 @@ BEGIN_PROVIDER [double precision, fock_op_2_e_tc_closed_shell, (mo_num, mo_num)
   do h0 = 1, n_occ_ab_virt(1)
     h = occ_virt(h0,1)
     do p0 = 1,  n_occ_ab(1)
-   p=occ(p0,1)
+      p = occ(p0,1)
       accu = 0.d0
       do k0 = 1, n_occ_ab(1)
         k = occ(k0,1)
@@ -477,8 +493,10 @@ BEGIN_PROVIDER [double precision, fock_op_2_e_tc_closed_shell, (mo_num, mo_num)
 
 END_PROVIDER
 
+! ---
 
 subroutine  single_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
+
   BEGIN_DOC
   ! <key_j |H_tilde | key_i> for single excitation ONLY FOR ONE- AND TWO-BODY TERMS 
   !!
@@ -493,6 +511,7 @@ subroutine  single_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
   integer,           intent(in) :: Nint
   integer(bit_kind), intent(in) :: key_j(Nint,2), key_i(Nint,2)
   double precision, intent(out) :: htot
+
   double precision              :: hmono, htwoe
   integer                       :: occ(Nint*bit_kind_size,2)
   integer                       :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
@@ -517,30 +536,38 @@ subroutine  single_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
 
   call get_single_excitation(key_i, key_j, exc, phase, Nint)
   call decode_exc(exc,1,h1,p1,h2,p2,s1,s2)
-  call get_single_excitation_from_fock_tc_no_3e(key_i,key_j,h1,p1,s1,phase,hmono,htwoe,htot)
+  call get_single_excitation_from_fock_tc_no_3e(Nint, key_i, key_j, h1, p1, s1, phase, hmono, htwoe, htot)
+
 end
 
+! ---
+
+subroutine get_single_excitation_from_fock_tc_no_3e(Nint, key_i, key_j, h, p, spin, phase, hmono, htwoe, htot)
 
-subroutine get_single_excitation_from_fock_tc_no_3e(key_i,key_j,h,p,spin,phase,hmono,htwoe,htot)
   use bitmasks
+
   implicit none
- integer,intent(in) :: h,p,spin
+  integer,           intent(in) :: Nint
+  integer,           intent(in) :: h, p, spin
   double precision,  intent(in) :: phase
- integer(bit_kind), intent(in) :: key_i(N_int,2), key_j(N_int,2)
+  integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
   double precision, intent(out) :: hmono,htwoe,htot
- integer(bit_kind) :: differences(N_int,2)
+
- integer(bit_kind) :: hole(N_int,2)
+  integer(bit_kind)             :: differences(Nint,2)
- integer(bit_kind) :: partcl(N_int,2)
+  integer(bit_kind)             :: hole(Nint,2)
- integer :: occ_hole(N_int*bit_kind_size,2)
+  integer(bit_kind)             :: partcl(Nint,2)
- integer :: occ_partcl(N_int*bit_kind_size,2)
+  integer                       :: occ_hole(Nint*bit_kind_size,2)
+  integer                       :: occ_partcl(Nint*bit_kind_size,2)
   integer                       :: n_occ_ab_hole(2),n_occ_ab_partcl(2)
   integer                       :: i0,i
- double precision :: buffer_c(mo_num),buffer_x(mo_num)
+  double precision              :: buffer_c(mo_num), buffer_x(mo_num)
- do i=1, mo_num
+
+  do i = 1, mo_num
     buffer_c(i) = tc_2e_3idx_coulomb_integrals(i,p,h)
     buffer_x(i) = tc_2e_3idx_exchange_integrals(i,p,h)
   enddo
- do i = 1, N_int
+
+  do i = 1, Nint
    differences(i,1) = xor(key_i(i,1),ref_closed_shell_bitmask(i,1))
    differences(i,2) = xor(key_i(i,2),ref_closed_shell_bitmask(i,2))
    hole(i,1) = iand(differences(i,1),ref_closed_shell_bitmask(i,1))
@@ -548,10 +575,12 @@ subroutine get_single_excitation_from_fock_tc_no_3e(key_i,key_j,h,p,spin,phase,h
    partcl(i,1) = iand(differences(i,1),key_i(i,1))
    partcl(i,2) = iand(differences(i,2),key_i(i,2))
   enddo
- call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int)
+
- call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int)
+  call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, Nint)
+  call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, Nint)
   hmono = mo_bi_ortho_tc_one_e(p,h)
   htwoe = fock_op_2_e_tc_closed_shell(p,h)
+
   ! holes :: direct terms
   do i0 = 1, n_occ_ab_hole(1)
     i = occ_hole(i0,1)

plugins/local/tc_bi_ortho/tc_bi_ortho.irp.f

@@ -7,6 +7,10 @@ program tc_bi_ortho
   !
   END_DOC
 
+  implicit none
+
+  PROVIDE N_int
+
   my_grid_becke = .True.
   PROVIDE tc_grid1_a tc_grid1_r
   my_n_pt_r_grid = tc_grid1_r
@@ -66,6 +70,15 @@ subroutine routine_diag()
   ! provide overlap_bi_ortho
   ! provide htilde_matrix_elmt_bi_ortho
 
+  if(noL_standard) then
+    PROVIDE noL_0e
+    PROVIDE noL_1e
+    PROVIDE noL_2e
+  endif
+
+  PROVIDE htilde_matrix_elmt_bi_ortho
+  return
+
   if(N_states .eq. 1) then
 
     print*,'eigval_right_tc_bi_orth   = ',eigval_right_tc_bi_orth(1)

plugins/local/tc_bi_ortho/tc_hmat.irp.f

@@ -13,16 +13,34 @@ BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho, (N_det,N_det)]
  
   implicit none
   integer          :: i, j
+  double precision :: t1, t2
   double precision :: htot
  
-  call provide_all_three_ints_bi_ortho
+  PROVIDE N_int
+  PROVIDE psi_det
+  PROVIDE three_e_3_idx_term
+
+  if(noL_standard) then
+    PROVIDE noL_0e
+    PROVIDE noL_1e
+    PROVIDE noL_2e
+  endif
+
+  print *, ' PROVIDING htilde_matrix_elmt_bi_ortho ...'
+  call wall_time(t1)
+
+  call provide_all_three_ints_bi_ortho()
 
   i = 1
   j = 1
   call htilde_mu_mat_opt_bi_ortho_tot(psi_det(1,1,j), psi_det(1,1,i), N_int, htot)
 
-  !$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j, htot) &
+
+  !$OMP PARALLEL            &
+  !$OMP DEFAULT(NONE)       &
+  !$OMP PRIVATE(i, j, htot) &
   !$OMP SHARED (N_det, psi_det, N_int, htilde_matrix_elmt_bi_ortho)
+  !$OMP DO 
   do i = 1, N_det
     do j = 1, N_det
       ! < J |Htilde | I >
@@ -31,7 +49,11 @@ BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho, (N_det,N_det)]
       htilde_matrix_elmt_bi_ortho(j,i) = htot
     enddo
   enddo
-  !$OMP END PARALLEL DO
+  !$OMP END DO
+  !$OMP END PARALLEL
+
+  call wall_time(t2)
+  print *, ' wall time for htilde_matrix_elmt_bi_ortho (min) =', (t2-t1)/60.d0 
 
 END_PROVIDER