(re-)run updated prettify

src/admm_methods.F

@@ -195,7 +195,7 @@ SUBROUTINE admm_mo_calc_rho_aux(qs_env)
       IF (dft_control%nspins == 1) THEN
          admm_env%gsi(3) = admm_env%gsi(1)
       ELSE
-         admm_env%gsi(3) = (admm_env%gsi(1)+admm_env%gsi(2))/2.0_dp
+         admm_env%gsi(3) = (admm_env%gsi(1) + admm_env%gsi(2))/2.0_dp
       END IF
 
       CALL qs_rho_set(rho_aux_fit, rho_r_valid=.TRUE., rho_g_valid=.TRUE.)
@@ -657,7 +657,7 @@ SUBROUTINE purify_dm_cauchy(admm_env, mo_set, density_matrix, ispin, blocked)
       CALL cp_fm_set_all(admm_env%M_purify(ispin)%matrix, 0.0_dp)
       pole = 0.0_dp
       DO i = 1, nao_aux_fit
-         pole = Heaviside(admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data(i)-0.5_dp)
+         pole = Heaviside(admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data(i) - 0.5_dp)
          CALL cp_fm_set_element(admm_env%M_purify(ispin)%matrix, i, i, pole)
       END DO
       CALL cp_fm_upper_to_full(admm_env%M_purify(ispin)%matrix, admm_env%work_aux_aux)
@@ -762,17 +762,17 @@ SUBROUTINE merge_ks_matrix_cauchy(qs_env)
          pole = 0.0_dp
          DO i = 1, nao_aux_fit
             DO j = i, nao_aux_fit
-               eig_diff = (admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data(i)- &
+               eig_diff = (admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data(i) - &
                            admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data(j))
                ! *** two eigenvalues could be the degenerated. In that case use 2nd order formula for the poles
                IF (ABS(eig_diff) == 0.0_dp) THEN
-                  pole = delta(admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data(i)-0.5_dp)
+                  pole = delta(admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data(i) - 0.5_dp)
                   CALL cp_fm_set_element(admm_env%M_purify(ispin)%matrix, i, j, pole)
                ELSE
-                  pole = 1.0_dp/(admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data(i)- &
+                  pole = 1.0_dp/(admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data(i) - &
                                  admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data(j))
-                  tmp = Heaviside(admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data(i)-0.5_dp)
-                  tmp = tmp-Heaviside(admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data(j)-0.5_dp)
+                  tmp = Heaviside(admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data(i) - 0.5_dp)
+                  tmp = tmp - Heaviside(admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data(j) - 0.5_dp)
                   pole = tmp*pole
                   CALL cp_fm_set_element(admm_env%M_purify(ispin)%matrix, i, j, pole)
                END IF
@@ -1053,7 +1053,7 @@ SUBROUTINE merge_mo_derivs_diag(ispin, admm_env, mo_set, mo_coeff, mo_coeff_aux_
       pole = 0.0_dp
       DO i = 1, nmo
          DO j = i, nmo
-            eig_diff = (admm_env%eigvals_lambda(ispin)%eigvals%data(i)- &
+            eig_diff = (admm_env%eigvals_lambda(ispin)%eigvals%data(i) - &
                         admm_env%eigvals_lambda(ispin)%eigvals%data(j))
             ! *** two eigenvalues could be the degenerated. In that case use 2nd order formula for the poles
             IF (ABS(eig_diff) < 0.0001_dp) THEN
@@ -1062,12 +1062,12 @@ SUBROUTINE merge_mo_derivs_diag(ispin, admm_env, mo_set, mo_coeff, mo_coeff_aux_
                tmp72 = tmp52/admm_env%eigvals_lambda(ispin)%eigvals%data(j)*eig_diff
                tmp92 = tmp72/admm_env%eigvals_lambda(ispin)%eigvals%data(j)*eig_diff
 
-               pole = -0.5_dp*tmp32+3.0_dp/8.0_dp*tmp52-5.0_dp/16.0_dp*tmp72+35.0_dp/128.0_dp*tmp92
+               pole = -0.5_dp*tmp32 + 3.0_dp/8.0_dp*tmp52 - 5.0_dp/16.0_dp*tmp72 + 35.0_dp/128.0_dp*tmp92
                CALL cp_fm_set_element(admm_env%M(ispin)%matrix, i, j, pole)
             ELSE
                pole = 1.0_dp/SQRT(admm_env%eigvals_lambda(ispin)%eigvals%data(i))
-               pole = pole-1.0_dp/SQRT(admm_env%eigvals_lambda(ispin)%eigvals%data(j))
-               pole = pole/(admm_env%eigvals_lambda(ispin)%eigvals%data(i)- &
+               pole = pole - 1.0_dp/SQRT(admm_env%eigvals_lambda(ispin)%eigvals%data(j))
+               pole = pole/(admm_env%eigvals_lambda(ispin)%eigvals%data(i) - &
                             admm_env%eigvals_lambda(ispin)%eigvals%data(j))
                CALL cp_fm_set_element(admm_env%M(ispin)%matrix, i, j, pole)
             END IF
@@ -1279,11 +1279,11 @@ SUBROUTINE merge_ks_matrix_none(qs_env)
                   CALL calc_spin_dep_aux_exch_ener(qs_env=qs_env, admm_env=admm_env, ener_k_ispin=ener_k(ispin), &
                                                    ener_x_ispin=ener_x(ispin), ispin=ispin)
                   admm_env%lambda_merlot(ispin) = 2.0_dp*(admm_env%gsi(ispin))**2* &
-                                                  (ener_k(ispin)+ener_x(ispin))/(admm_env%n_large_basis(ispin))
+                                                  (ener_k(ispin) + ener_x(ispin))/(admm_env%n_large_basis(ispin))
 
                ELSE
                   admm_env%lambda_merlot(ispin) = 2.0_dp*(admm_env%gsi(ispin))**2* &
-                                                  (energy%ex+energy%exc_aux_fit)/(admm_env%n_large_basis(ispin))
+                                                  (energy%ex + energy%exc_aux_fit)/(admm_env%n_large_basis(ispin))
                ENDIF
 
             ELSE IF (admm_env%charge_constrain .AND. &
@@ -1295,12 +1295,12 @@ SUBROUTINE merge_ks_matrix_none(qs_env)
                   CALL calc_spin_dep_aux_exch_ener(qs_env=qs_env, admm_env=admm_env, ener_k_ispin=ener_k(ispin), &
                                                    ener_x_ispin=ener_x(ispin), ispin=ispin)
                   admm_env%lambda_merlot(ispin) = &
-                     (trace_tmp+2.0_dp/3.0_dp*((admm_env%gsi(ispin))**(2.0_dp/3.0_dp))*ener_x(ispin)- &
+                     (trace_tmp + 2.0_dp/3.0_dp*((admm_env%gsi(ispin))**(2.0_dp/3.0_dp))*ener_x(ispin) - &
                       ((admm_env%gsi(ispin))**(2.0_dp/3.0_dp))*trace_tmp_two)/(admm_env%n_large_basis(ispin))
 
                ELSE
-                  admm_env%lambda_merlot(ispin) = (trace_tmp+(admm_env%gsi(ispin))**(2.0_dp/3.0_dp)* &
-                                                   (2.0_dp/3.0_dp*energy%exc_aux_fit-trace_tmp_two))/ &
+                  admm_env%lambda_merlot(ispin) = (trace_tmp + (admm_env%gsi(ispin))**(2.0_dp/3.0_dp)* &
+                                                   (2.0_dp/3.0_dp*energy%exc_aux_fit - trace_tmp_two))/ &
                                                   (admm_env%n_large_basis(ispin))
                END IF
             END IF
@@ -1363,8 +1363,8 @@ SUBROUTINE merge_ks_matrix_none(qs_env)
                energy%exc_aux_fit = 0.0_dp
                energy%ex = 0.0_dp
                DO ispin = 1, dft_control%nspins
-                  energy%exc_aux_fit = energy%exc_aux_fit+(admm_env%gsi(ispin))**2.0_dp*ener_x(ispin)
-                  energy%ex = energy%ex+(admm_env%gsi(ispin))**2.0_dp*ener_k(ispin)
+                  energy%exc_aux_fit = energy%exc_aux_fit + (admm_env%gsi(ispin))**2.0_dp*ener_x(ispin)
+                  energy%ex = energy%ex + (admm_env%gsi(ispin))**2.0_dp*ener_k(ispin)
                END DO
             ELSE
                energy%exc_aux_fit = (admm_env%gsi(1))**2.0_dp*energy%exc_aux_fit
@@ -1375,7 +1375,7 @@ SUBROUTINE merge_ks_matrix_none(qs_env)
             IF (dft_control%nspins == 2) THEN
                energy%exc_aux_fit = 0.0_dp
                DO ispin = 1, dft_control%nspins
-                  energy%exc_aux_fit = energy%exc_aux_fit+(admm_env%gsi(ispin))**(2.0_dp/3.0_dp)*ener_x(ispin)
+                  energy%exc_aux_fit = energy%exc_aux_fit + (admm_env%gsi(ispin))**(2.0_dp/3.0_dp)*ener_x(ispin)
                END DO
             ELSE
                energy%exc_aux_fit = (admm_env%gsi(1))**(2.0_dp/3.0_dp)*energy%exc_aux_fit
@@ -2071,7 +2071,7 @@ SUBROUTINE calculate_dm_mo_no_diag(admm_env, mo_set, density_matrix, overlap_mat
          ! Calculate number of electrons in the original density matrix, transposing doesn't matter
          ! since both matrices are symmetric
          CALL dbcsr_dot(density_matrix_large, overlap_matrix_large, admm_env%n_large_basis(ispin))
-         admm_env%n_large_basis(3) = admm_env%n_large_basis(3)+admm_env%n_large_basis(ispin)
+         admm_env%n_large_basis(3) = admm_env%n_large_basis(3) + admm_env%n_large_basis(ispin)
          ! Calculate number of electrons in the auxiliary density matrix
          CALL dbcsr_dot(density_matrix, overlap_matrix, nel_tmp_aux)
          admm_env%gsi(ispin) = admm_env%n_large_basis(ispin)/nel_tmp_aux

src/almo_scf.F

@@ -285,8 +285,8 @@ SUBROUTINE almo_scf_init(qs_env, almo_scf_env, calc_forces)
          DO idomain = 1, ndomains
             nelec = almo_scf_env%nocc_of_domain(idomain, 1)
             multip = almo_scf_env%multiplicity_of_domain(idomain)
-            nelec_a = (nelec+multip-1)/2
-            nelec_b = nelec-nelec_a
+            nelec_a = (nelec + multip - 1)/2
+            nelec_b = nelec - nelec_a
             almo_scf_env%nocc_of_domain(idomain, 1) = nelec_a
             IF (nelec_a .NE. nelec_b) THEN
                IF (nspins .EQ. 1) THEN
@@ -305,14 +305,14 @@ SUBROUTINE almo_scf_init(qs_env, almo_scf_env, calc_forces)
                !! Add a number of added_mos equal to the number of atoms in domain
                !! (since fragments were computed this way with smearing)
                almo_scf_env%nocc_of_domain(idomain, :) = almo_scf_env%nocc_of_domain(idomain, :) &
-                                                         +(almo_scf_env%last_atom_of_domain(idomain) &
-                                                           -almo_scf_env%first_atom_of_domain(idomain)+1)
+                                                         + (almo_scf_env%last_atom_of_domain(idomain) &
+                                                            - almo_scf_env%first_atom_of_domain(idomain) + 1)
             END IF
          ENDDO
          DO ispin = 1, nspins
             ! take care of the full virtual subspace
             almo_scf_env%nvirt_full_of_domain(:, ispin) = &
-               almo_scf_env%nbasis_of_domain(:)- &
+               almo_scf_env%nbasis_of_domain(:) - &
                almo_scf_env%nocc_of_domain(:, ispin)
             ! and the truncated virtual subspace
             SELECT CASE (almo_scf_env%deloc_truncate_virt)
@@ -326,7 +326,7 @@ SUBROUTINE almo_scf_init(qs_env, almo_scf_env, calc_forces)
                      MIN(almo_scf_env%deloc_virt_per_domain, &
                          almo_scf_env%nvirt_full_of_domain(idomain, ispin))
                   almo_scf_env%nvirt_disc_of_domain(idomain, ispin) = &
-                     almo_scf_env%nvirt_full_of_domain(idomain, ispin)- &
+                     almo_scf_env%nvirt_full_of_domain(idomain, ispin) - &
                      almo_scf_env%nvirt_of_domain(idomain, ispin)
                ENDDO
             CASE (virt_occ_size)
@@ -335,7 +335,7 @@ SUBROUTINE almo_scf_init(qs_env, almo_scf_env, calc_forces)
                      MIN(almo_scf_env%nocc_of_domain(idomain, ispin), &
                          almo_scf_env%nvirt_full_of_domain(idomain, ispin))
                   almo_scf_env%nvirt_disc_of_domain(idomain, ispin) = &
-                     almo_scf_env%nvirt_full_of_domain(idomain, ispin)- &
+                     almo_scf_env%nvirt_full_of_domain(idomain, ispin) - &
                      almo_scf_env%nvirt_of_domain(idomain, ispin)
                ENDDO
             CASE DEFAULT
@@ -351,7 +351,7 @@ SUBROUTINE almo_scf_init(qs_env, almo_scf_env, calc_forces)
       DO idomain = 1, ndomains
          DO iao = 1, almo_scf_env%nbasis_of_domain(idomain)
             almo_scf_env%domain_index_of_ao(ao) = idomain
-            ao = ao+1
+            ao = ao + 1
          ENDDO
       ENDDO
 
@@ -401,7 +401,7 @@ SUBROUTINE almo_scf_init(qs_env, almo_scf_env, calc_forces)
             CPABORT("Forces for perturbative methods are NYI. Change DELOCALIZE_METHOD")
          ENDIF
          ! switch to ASPC after a certain number of exact steps is done
-         IF (almo_scf_env%almo_history%istore .GT. (almo_scf_env%almo_history%nstore+1)) THEN
+         IF (almo_scf_env%almo_history%istore .GT. (almo_scf_env%almo_history%nstore + 1)) THEN
             IF (almo_scf_env%opt_block_diag_pcg%eps_error_early .GT. 0.0_dp) THEN
                almo_scf_env%opt_block_diag_pcg%eps_error = almo_scf_env%opt_block_diag_pcg%eps_error_early
                almo_scf_env%opt_block_diag_pcg%early_stopping_on = .TRUE.
@@ -426,7 +426,7 @@ SUBROUTINE almo_scf_init(qs_env, almo_scf_env, calc_forces)
             almo_scf_env%opt_block_diag_diis%early_stopping_on = .FALSE.
             almo_scf_env%opt_block_diag_pcg%early_stopping_on = .FALSE.
          ENDIF
-         IF (almo_scf_env%xalmo_history%istore .GT. (almo_scf_env%xalmo_history%nstore+1)) THEN
+         IF (almo_scf_env%xalmo_history%istore .GT. (almo_scf_env%xalmo_history%nstore + 1)) THEN
             IF (almo_scf_env%opt_xalmo_pcg%eps_error_early .GT. 0.0_dp) THEN
                almo_scf_env%opt_xalmo_pcg%eps_error = almo_scf_env%opt_xalmo_pcg%eps_error_early
                almo_scf_env%opt_xalmo_pcg%early_stopping_on = .TRUE.
@@ -639,9 +639,9 @@ SUBROUTINE almo_scf_initial_guess(qs_env, almo_scf_env)
 
             ! extrapolation
             DO iaspc = 1, naspc
-               istore = MOD(almo_scf_env%almo_history%istore-iaspc, almo_scf_env%almo_history%nstore)+1
-               alpha = (-1.0_dp)**(iaspc+1)*REAL(iaspc, KIND=dp)* &
-                       binomial(2*naspc, naspc-iaspc)/binomial(2*naspc-2, naspc-1)
+               istore = MOD(almo_scf_env%almo_history%istore - iaspc, almo_scf_env%almo_history%nstore) + 1
+               alpha = (-1.0_dp)**(iaspc + 1)*REAL(iaspc, KIND=dp)* &
+                       binomial(2*naspc, naspc - iaspc)/binomial(2*naspc - 2, naspc - 1)
                IF (unit_nr > 0) THEN
                   WRITE (unit_nr, FMT="(T3,A2,I0,A4,F10.6)") &
                      "B(", iaspc, ") = ", alpha
@@ -776,11 +776,11 @@ SUBROUTINE almo_scf_store_extrapolation_data(almo_scf_env)
 
       IF (almo_scf_env%almo_history%nstore > 0) THEN
 
-         almo_scf_env%almo_history%istore = almo_scf_env%almo_history%istore+1
+         almo_scf_env%almo_history%istore = almo_scf_env%almo_history%istore + 1
 
          DO ispin = 1, SIZE(almo_scf_env%matrix_t_blk)
 
-            istore = MOD(almo_scf_env%almo_history%istore-1, almo_scf_env%almo_history%nstore)+1
+            istore = MOD(almo_scf_env%almo_history%istore - 1, almo_scf_env%almo_history%nstore) + 1
 
             IF (almo_scf_env%almo_history%istore == 1) THEN
                CALL dbcsr_create(almo_scf_env%almo_history%matrix_t(ispin), &
@@ -830,11 +830,11 @@ SUBROUTINE almo_scf_store_extrapolation_data(almo_scf_env)
       IF (almo_scf_env%xalmo_history%nstore > 0 .AND. &
           delocalization_uses_extrapolation) THEN
 
-         almo_scf_env%xalmo_history%istore = almo_scf_env%xalmo_history%istore+1
+         almo_scf_env%xalmo_history%istore = almo_scf_env%xalmo_history%istore + 1
 
          DO ispin = 1, SIZE(almo_scf_env%matrix_t)
 
-            istore = MOD(almo_scf_env%xalmo_history%istore-1, almo_scf_env%xalmo_history%nstore)+1
+            istore = MOD(almo_scf_env%xalmo_history%istore - 1, almo_scf_env%xalmo_history%nstore) + 1
 
             IF (almo_scf_env%xalmo_history%istore == 1) THEN
                CALL dbcsr_create(almo_scf_env%xalmo_history%matrix_t(ispin), &
@@ -1073,16 +1073,16 @@ SUBROUTINE almo_scf_print_job_info(almo_scf_env, unit_nr)
             IF (idomain .EQ. 1) THEN
                index1_prev = 1
             ELSE
-               index1_prev = almo_scf_env%domain_map(1)%index1(idomain-1)
+               index1_prev = almo_scf_env%domain_map(1)%index1(idomain - 1)
             ENDIF
 
             SELECT CASE (almo_scf_env%deloc_method)
             CASE (almo_deloc_none)
                nneighbors(idomain) = 0
             CASE (almo_deloc_x, almo_deloc_scf, almo_deloc_x_then_scf)
-               nneighbors(idomain) = almo_scf_env%ndomains-1 ! minus self
+               nneighbors(idomain) = almo_scf_env%ndomains - 1 ! minus self
             CASE (almo_deloc_xalmo_1diag, almo_deloc_xalmo_x, almo_deloc_xalmo_scf)
-               nneighbors(idomain) = almo_scf_env%domain_map(1)%index1(idomain)-index1_prev-1 ! minus self
+               nneighbors(idomain) = almo_scf_env%domain_map(1)%index1(idomain) - index1_prev - 1 ! minus self
             CASE DEFAULT
                nneighbors(idomain) = -1
             END SELECT
@@ -1143,13 +1143,13 @@ SUBROUTINE almo_scf_print_job_info(almo_scf_env, unit_nr)
                   IF (idomain .EQ. 1) THEN
                      index1_prev = 1
                   ELSE
-                     index1_prev = almo_scf_env%domain_map(1)%index1(idomain-1)
+                     index1_prev = almo_scf_env%domain_map(1)%index1(idomain - 1)
                   ENDIF
 
                   WRITE (unit_nr, '(T2,I10,":")') idomain
                   WRITE (unit_nr, '(T12,11I6)') &
                      almo_scf_env%domain_map(1)%pairs &
-                     (index1_prev:almo_scf_env%domain_map(1)%index1(idomain)-1, 1) ! includes self
+                     (index1_prev:almo_scf_env%domain_map(1)%index1(idomain) - 1, 1) ! includes self
 
                ENDDO ! cycle over domains