Fix issues with the NVIDIA compiler (#2441)

* Fix issues with NVIDIA compiler in dbt_types * Fix issues with NVIDIA compiler
cp2k · Dec 8, 2022 · 3c4ada8 · 3c4ada8
1 parent eb88d02
commit 3c4ada8
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Showing 4 changed files with 313 additions and 314 deletions.
diff --git a/src/almo_scf_methods.F b/src/almo_scf_methods.F
@@ -1755,8 +1755,7 @@ SUBROUTINE almo_scf_t_to_proj(t, p, eps_filter, orthog_orbs, nocc_of_domain, s,
                                           para_env=para_env, &
                                           blacs_env=blacs_env, &
                                           upper_to_full=.TRUE.)
-            CALL dbcsr_filter(sigma_inv, &
-                              eps=eps_filter)
+            CALL dbcsr_filter(sigma_inv, eps_filter)
          CASE DEFAULT
             CPABORT("Illegal MO overalp inversion algorithm")
          END SELECT

diff --git a/src/almo_scf_optimizer.F b/src/almo_scf_optimizer.F
@@ -6299,7 +6299,7 @@ SUBROUTINE compute_gradient(m_grad_out, m_ks, m_s, m_t, m_t0, &
          CALL dbcsr_scale(m_tmp_no_2, &
                           envelope_amplitude)
          CALL dbcsr_set(m_tmp_no_3, 0.0_dp)
-         CALL dbcsr_filter(m_tmp_no_3, eps=eps_filter)
+         CALL dbcsr_filter(m_tmp_no_3, eps_filter)
          CALL dbcsr_hadamard_product(m_tmp_no_1, &
                                      m_tmp_no_2, &
                                      m_tmp_no_3, &
@@ -6312,7 +6312,7 @@ SUBROUTINE compute_gradient(m_grad_out, m_ks, m_s, m_t, m_t0, &
                                      m_quench_t, &
                                      m_grad_out)
       END IF
-      CALL dbcsr_filter(m_grad_out, eps=eps_filter)
+      CALL dbcsr_filter(m_grad_out, eps_filter)
 
       CALL dbcsr_release(m_tmp_no_1)
       CALL dbcsr_release(m_tmp_no_2)
@@ -6907,7 +6907,7 @@ SUBROUTINE compute_xalmos_from_main_var(m_var_in, m_t_out, m_quench_t, &
             overlap_sqrti=m_sig_sqrti_ii_out)
       END IF
 
-      CALL dbcsr_filter(m_t_out, eps=eps_filter)
+      CALL dbcsr_filter(m_t_out, eps_filter)
 
       CALL dbcsr_release(m_tmp_no_1)
       CALL dbcsr_release(m_tmp_oo_1)
@@ -7127,7 +7127,7 @@ SUBROUTINE compute_preconditioner(domain_prec_out, m_prec_out, m_ks, m_s, &
                                           upper_to_full=.TRUE.)
          END IF !skip_inversion
 
-         CALL dbcsr_filter(m_prec_out, eps=eps_filter)
+         CALL dbcsr_filter(m_prec_out, eps_filter)
 
       ELSE
 
@@ -7186,7 +7186,7 @@ SUBROUTINE compute_preconditioner(domain_prec_out, m_prec_out, m_ks, m_s, &
       !!!        blacs_env=almo_scf_env%blacs_env,&
       !!!        upper_to_full=.TRUE.)
       !!!CALL dbcsr_filter(prec_vv,&
-      !!!        eps=almo_scf_env%eps_filter)
+      !!!        almo_scf_env%eps_filter)
       !!!
 
       ! re-create the matrix because desymmetrize is buggy -
@@ -7222,7 +7222,7 @@ SUBROUTINE compute_preconditioner(domain_prec_out, m_prec_out, m_ks, m_s, &
       !CALL dbcsr_desymmetrize(almo_scf_env%matrix_sigma(ispin),&
       !        prec_oo)
       !CALL dbcsr_filter(prec_oo,&
-      !        eps=almo_scf_env%eps_filter)
+      !        almo_scf_env%eps_filter)
 
       !! invert using cholesky
       !CALL dbcsr_create(prec_oo_inv,&
@@ -9322,7 +9322,7 @@ SUBROUTINE almo_scf_xalmo_trustr(qs_env, almo_scf_env, optimizer, quench_t, &
                                        para_env=almo_scf_env%para_env, &
                                        blacs_env=almo_scf_env%blacs_env, &
                                        upper_to_full=.TRUE.)
-         CALL dbcsr_filter(m_s_inv, eps=almo_scf_env%eps_filter)
+         CALL dbcsr_filter(m_s_inv, almo_scf_env%eps_filter)
 
       END IF ! s_inv
 
@@ -9784,7 +9784,7 @@ SUBROUTINE almo_scf_xalmo_trustr(qs_env, almo_scf_env, optimizer, quench_t, &
                                                       blacs_env=almo_scf_env%blacs_env, &
                                                       upper_to_full=.TRUE.)
                         CALL dbcsr_filter(m_model_hessian_inv(ispin), &
-                                          eps=almo_scf_env%eps_filter)
+                                          almo_scf_env%eps_filter)
                      END DO
 
                   ELSE