PROVIDING bug

QuantumPackage · Mar 1, 2024 · b0fdf35 · b0fdf35
1 parent 5226bb2
commit b0fdf35
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Showing 5 changed files with 278 additions and 201 deletions.
diff --git a/plugins/local/tc_bi_ortho/slater_tc_opt.irp.f b/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
@@ -149,16 +160,16 @@ subroutine htilde_mu_mat_opt_bi_ortho_no_3e(key_j, key_i, Nint, htot)
   double precision, intent(out) :: htot
   integer                       :: degree
 
-  htot   = 0.d0
+  htot = 0.d0
 
   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
 

diff --git a/plugins/local/tc_bi_ortho/slater_tc_opt_diag.irp.f b/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)