fixed index-4 bug in use_pw

QuantumPackage · Oct 18, 2024 · f672853 · f672853
1 parent 45481ac
commit f672853
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Showing 4 changed files with 18 additions and 18 deletions.
diff --git a/src/ao_one_e_ints/aos_cgtos.irp.f b/src/ao_one_e_ints/aos_cgtos.irp.f
@@ -18,8 +18,8 @@
 ! ---
 
  BEGIN_PROVIDER [complex*16, ao_expo_cgtos_ord_transp, (ao_prim_num_max, ao_num)]
-&BEGIN_PROVIDER [complex*16, ao_expo_pw_ord_transp, (4, ao_prim_num_max, ao_num)]
-&BEGIN_PROVIDER [complex*16, ao_expo_phase_ord_transp, (4, ao_prim_num_max, ao_num)]
+&BEGIN_PROVIDER [double precision, ao_expo_pw_ord_transp, (4, ao_prim_num_max, ao_num)]
+&BEGIN_PROVIDER [double precision, ao_expo_phase_ord_transp, (4, ao_prim_num_max, ao_num)]
 
   implicit none
 

diff --git a/src/ao_one_e_ints/one_e_coul_integrals_cgtos.irp.f b/src/ao_one_e_ints/one_e_coul_integrals_cgtos.irp.f
@@ -129,6 +129,7 @@
 
   complex*16, external         :: V_n_e_cgtos
   complex*16, external         :: crint_sum
+  complex*16, external         :: crint_1
 
 
 
@@ -178,8 +179,7 @@
 
   n_pt = 2 * ((power_A(1) + power_B(1)) + (power_A(2) + power_B(2)) + (power_A(3) + power_B(3)))
   if(n_pt == 0) then
-    !NAI_pol_mult_cgtos = coeff * crint_1(0, const)
-    NAI_pol_mult_cgtos = coeff * crint_sum(0, const, (1.d0, 0.d0))
+    NAI_pol_mult_cgtos = coeff * crint_1(0, const)
     return
   endif
 

diff --git a/src/ao_two_e_ints/two_e_coul_integrals_cgtos.irp.f b/src/ao_two_e_ints/two_e_coul_integrals_cgtos.irp.f
@@ -1690,8 +1690,8 @@ recursive subroutine I_x2_pol_mult_cgtos(c, B_10, B_01, B_00, C_00, D_00, d, nd,
 
   call ezfio_has_ao_basis_ao_expo_pw(exist)
   if(exist) then
-    PROVIDE ao_expo_pw
-    if(maxval(dabs(ao_expo_pw(4,:,:))) .gt. 1d-15) use_pw = .true.
+    PROVIDE ao_expo_pw_ord_transp
+    if(maxval(dabs(ao_expo_pw_ord_transp(4,:,:))) .gt. 1d-15) use_pw = .true.
   endif
 
 END_PROVIDER

diff --git a/src/utils/cpx_boys.irp.f b/src/utils/cpx_boys.irp.f
@@ -143,7 +143,7 @@ subroutine crint_1_vec(n_max, rho, vals)
               - 0.33333333333333333333d0) * rho &
               + 1.0d0
 
-      if(n > 0) then
+      if(n_max > 0) then
 
         vals(1) = (((((((((1.198144314086343d-08 * rho &
                 - 1.312253296380281d-07) * rho &
@@ -157,7 +157,7 @@ subroutine crint_1_vec(n_max, rho, vals)
                 - 2.000000000000000d-01) * rho &
                 + 3.333333333333333d-01
 
-        if(n > 1) then
+        if(n_max > 1) then
 
           vals(2) = (((((((((1.102292768959436d-08 * rho &
                   - 1.198144314086343d-07) * rho &
@@ -171,7 +171,7 @@ subroutine crint_1_vec(n_max, rho, vals)
                   - 1.428571428571428d-01) * rho &
                   + 2.000000000000000d-01 
 
-          if(n > 2) then
+          if(n_max > 2) then
 
             vals(3) = (((((((((1.020641452740218d-08 * rho &
                     - 1.102292768959436d-07) * rho &
@@ -200,9 +200,9 @@ subroutine crint_1_vec(n_max, rho, vals)
                       + 1.0d0 / tmp
             enddo
 
-          endif ! n > 2
-        endif ! n > 1
-      endif ! n > 0
+          endif ! n_max > 2
+        endif ! n_max > 1
+      endif ! n_max > 0
 
     else
 
@@ -515,7 +515,7 @@ subroutine crint_2_vec(n_max, rho, vals)
               - 0.33333333333333333333d0) * rho &
               + 1.0d0
 
-      if(n > 0) then
+      if(n_max > 0) then
 
         vals(1) = (((((((((1.198144314086343d-08 * rho &
                 - 1.312253296380281d-07) * rho &
@@ -529,7 +529,7 @@ subroutine crint_2_vec(n_max, rho, vals)
                 - 2.000000000000000d-01) * rho &
                 + 3.333333333333333d-01
 
-        if(n > 1) then
+        if(n_max > 1) then
 
           vals(2) = (((((((((1.102292768959436d-08 * rho &
                   - 1.198144314086343d-07) * rho &
@@ -543,7 +543,7 @@ subroutine crint_2_vec(n_max, rho, vals)
                   - 1.428571428571428d-01) * rho &
                   + 2.000000000000000d-01 
 
-          if(n > 2) then
+          if(n_max > 2) then
 
             vals(3) = (((((((((1.020641452740218d-08 * rho &
                     - 1.102292768959436d-07) * rho &
@@ -572,9 +572,9 @@ subroutine crint_2_vec(n_max, rho, vals)
                       + 1.0d0 / tmp
             enddo
 
-          endif ! n > 2
-        endif ! n > 1
-      endif ! n > 0
+          endif ! n_max > 2
+        endif ! n_max > 1
+      endif ! n_max > 0
 
     else