Replace arrays of cp_fm_p_type with arrays of cp_fm_type (#2513)

This replacement improves the readibility and a layer of pointers is lost. In a few cases, the arrays can be allocated on the stack instead of the heap. In one case, I kept the cp_fm_p_type because pointers to mos are totally sufficient in that case and a copy of data was not intended.

* Remove cp_fm_p_type in negf_methods

* Replace cp_fm_p_type in kpoint_types

* Refactor cp_fm_p_type in qs_ks_utils

* Refactor cp_fm_p_type in qs_efield_berry

* qs_ks_apply_restraints

* mixed_cdft_types

* Remove a pointer attribute

* negf_env_types

* mixed_cdft_methods

* Make pretty

* et_coupling, mixed_cdft_utils

* zij_fm_set

* qs_scf_env_types

* qs_active_space_types

* qs_active_space_types

* qs_linres_op

* qs_tddfpt2_types

* qs_dcdr

* qs_wannier90

* Refactor psi0_order

* Refactor qs_loc_types

* moloc_coeff

* matrix_exp

* Fix comment

* fc_psi0

* psi1_fc

* fm_work in qs_linres_current_utils

* dipole_op_mos_occ

* some work matrices

* p_op_l1

* Continue with Sb

* Continue with b

* Continue with R,X

* mo_coeff_array

* cpmos, h1_psi0, p_psi0

* psi1

* work_arrays rr_p*, r_p*

* et_coupling_proj

* mat_h

* mat_w

* invS

* More qs_tddfpt2

* qs_moments

* More work matrices

* dBerry_psi0

* work matrices qs_linres_methods

* work matrices qs_linres_methods

* et_mo_coeff

* Remove optional argument (never used)

* Last work matrices

* S_krylov, S_evects

* t_env%evects

* Aop_evects

* Aop_ritz

* Remove never used ec_env%cpmos

* mos_occ

* qs_linres_current

* efg_psi0, pso_psi0, dso_psi0

* psi1_efg, psi1_pso, psi1_dso

* qs_dcdr

* qs_diis

* mos_occ

* qs_cdft_types

src/cp_control_types.F

@@ -10,8 +10,8 @@
 !>      settings for the DFT-based calculations.
 ! **************************************************************************************************
 MODULE cp_control_types
-   USE cp_fm_types,                     ONLY: cp_fm_p_type,&
-                                              cp_fm_release
+   USE cp_fm_types,                     ONLY: cp_fm_release,&
+                                              cp_fm_type
    USE input_constants,                 ONLY: do_full_density
    USE kinds,                           ONLY: default_path_length,&
                                               default_string_length,&
@@ -391,7 +391,7 @@ MODULE cp_control_types
 !   TDDFPT operator without the perturbation kernel.
 ! **************************************************************************************************
    TYPE tddfpt_control_type
-      TYPE(cp_fm_p_type), DIMENSION(:), &
+      TYPE(cp_fm_type), DIMENSION(:), &
          POINTER                           :: lumos
       REAL(KIND=dp)                        :: tolerance
       INTEGER                              :: n_ev
@@ -869,19 +869,11 @@ SUBROUTINE tddfpt_control_release(tddfpt_control)
       TYPE(tddfpt_control_type), POINTER                 :: tddfpt_control
 
       INTEGER                                            :: ispin
-      LOGICAL                                            :: dummy
 
       IF (ASSOCIATED(tddfpt_control)) THEN
          IF (ASSOCIATED(tddfpt_control%lumos)) THEN
             DO ispin = 1, SIZE(tddfpt_control%lumos)
-               CALL cp_fm_release(tddfpt_control%lumos(ispin)%matrix)
-               DEALLOCATE (tddfpt_control%lumos(ispin)%matrix)
-               NULLIFY (tddfpt_control%lumos(ispin)%matrix)
-               !MK the following line just avoids a crash of TDDFT runs using
-               !MK the sdbg version compiled with the NAG compiler when
-               !MK tddfpt_control%lumos is deallocated. This is most likely a
-               !MK compiler bug and thus the line might become obsolete
-               dummy = ASSOCIATED(tddfpt_control%lumos(ispin)%matrix)
+               CALL cp_fm_release(tddfpt_control%lumos(ispin))
             END DO
             DEALLOCATE (tddfpt_control%lumos)
          END IF

src/dft_plus_u.F

@@ -351,8 +351,8 @@ SUBROUTINE lowdin(qs_env, matrix_h, matrix_w, should_output, output_unit, &
       fm_work2_local_alloc = .FALSE.
 
       IF (ASSOCIATED(scf_env%scf_work1)) THEN
-         IF (ASSOCIATED(scf_env%scf_work1(1)%matrix)) THEN
-            fm_work1 => scf_env%scf_work1(1)%matrix
+         IF (ASSOCIATED(scf_env%scf_work1(1)%matrix_struct)) THEN
+            fm_work1 => scf_env%scf_work1(1)
          END IF
       END IF
 

src/ec_env_types.F

@@ -13,8 +13,6 @@
 ! **************************************************************************************************
 MODULE ec_env_types
    USE cp_dbcsr_operations,             ONLY: dbcsr_deallocate_matrix_set
-   USE cp_fm_types,                     ONLY: cp_fm_p_type,&
-                                              cp_fm_release
    USE dbcsr_api,                       ONLY: dbcsr_p_type
    USE dm_ls_scf_types,                 ONLY: ls_scf_env_type,&
                                               ls_scf_release
@@ -95,7 +93,6 @@ MODULE ec_env_types
       TYPE(dbcsr_p_type), DIMENSION(:), POINTER        :: mao_coef
       ! CP equations
       TYPE(qs_p_env_type), POINTER                     :: p_env
-      TYPE(cp_fm_p_type), DIMENSION(:), POINTER        :: cpmos
       TYPE(dbcsr_p_type), DIMENSION(:), POINTER        :: matrix_hz, matrix_z, matrix_wz, z_admm
       ! Harris (rhoout), and response density (rhoz) on grid
       TYPE(pw_type), DIMENSION(:), POINTER           :: rhoout_r, rhoz_r
@@ -146,15 +143,6 @@ SUBROUTINE ec_env_release(ec_env)
          IF (ASSOCIATED(ec_env%dispersion_env)) THEN
             CALL qs_dispersion_release(ec_env%dispersion_env)
          END IF
-         ! CP env
-         IF (ASSOCIATED(ec_env%cpmos)) THEN
-            DO iab = 1, SIZE(ec_env%cpmos)
-               CALL cp_fm_release(ec_env%cpmos(iab)%matrix)
-               DEALLOCATE (ec_env%cpmos(iab)%matrix)
-            END DO
-            DEALLOCATE (ec_env%cpmos)
-            NULLIFY (ec_env%cpmos)
-         END IF
 
          IF (ASSOCIATED(ec_env%matrix_z)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_z)
          IF (ASSOCIATED(ec_env%matrix_hz)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_hz)

src/ec_environment.F

@@ -141,7 +141,6 @@ SUBROUTINE init_ec_env(qs_env, ec_env, dft_section, ec_section)
       NULLIFY (ec_env%force)
       NULLIFY (ec_env%dispersion_env)
       NULLIFY (ec_env%xc_section)
-      NULLIFY (ec_env%cpmos)
       NULLIFY (ec_env%matrix_z)
       NULLIFY (ec_env%matrix_hz)
       NULLIFY (ec_env%matrix_wz)

src/et_coupling.F

@@ -21,7 +21,6 @@ MODULE et_coupling
    USE cp_fm_struct,                    ONLY: cp_fm_struct_type
    USE cp_fm_types,                     ONLY: cp_fm_create,&
                                               cp_fm_get_info,&
-                                              cp_fm_p_type,&
                                               cp_fm_release,&
                                               cp_fm_type
    USE cp_log_handling,                 ONLY: cp_get_default_logger,&
@@ -74,18 +73,18 @@ SUBROUTINE calc_et_coupling(qs_env)
       REAL(KIND=dp), ALLOCATABLE, DIMENSION(:)           :: a, b, S_det
       REAL(KIND=dp), DIMENSION(2)                        :: eigenv
       REAL(KIND=dp), DIMENSION(2, 2)                     :: S_mat, tmp_mat, U, W_mat
-      TYPE(cp_fm_p_type), DIMENSION(:), POINTER          :: rest_MO
       TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER     :: mo_mo_fm_pools
       TYPE(cp_fm_struct_type), POINTER                   :: mo_mo_fmstruct
       TYPE(cp_fm_type)                                   :: inverse_mat, SMO, Tinverse, tmp2
+      TYPE(cp_fm_type), DIMENSION(2)                     :: rest_MO
       TYPE(cp_logger_type), POINTER                      :: logger
       TYPE(cp_para_env_type), POINTER                    :: para_env
       TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: matrix_s
       TYPE(dft_control_type), POINTER                    :: dft_control
       TYPE(qs_energy_type), POINTER                      :: energy
       TYPE(section_vals_type), POINTER                   :: et_coupling_section
 
-      NULLIFY (rest_MO, mo_mo_fmstruct, rest_MO, energy, matrix_s, dft_control, para_env)
+      NULLIFY (mo_mo_fmstruct, energy, matrix_s, dft_control, para_env)
 
       CALL timeset(routineN, handle)
 
@@ -99,7 +98,6 @@ SUBROUTINE calc_et_coupling(qs_env)
                                 extension=".log")
 
       is_spin_constraint = .FALSE.
-      ALLOCATE (rest_MO(2))
       ALLOCATE (a(dft_control%nspins))
       ALLOCATE (b(dft_control%nspins))
       ALLOCATE (S_det(dft_control%nspins))
@@ -126,16 +124,15 @@ SUBROUTINE calc_et_coupling(qs_env)
                            matrix_struct=mo_mo_fmstruct, &
                            name="ET_SMO"//TRIM(ADJUSTL(cp_to_string(1)))//"MATRIX")
          DO j = 1, 2
-            ALLOCATE (rest_MO(j)%matrix)
-            CALL cp_fm_create(matrix=rest_MO(j)%matrix, &
+            CALL cp_fm_create(matrix=rest_MO(j), &
                               matrix_struct=mo_mo_fmstruct, &
                               name="ET_rest_MO"//TRIM(ADJUSTL(cp_to_string(j)))//"MATRIX")
          END DO
 
 !   calculate MO-overlap
 
          CALL get_qs_env(qs_env, matrix_s=matrix_s)
-         CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, qs_env%et_coupling%et_mo_coeff(i)%matrix, &
+         CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, qs_env%et_coupling%et_mo_coeff(i), &
                                       tmp2, nmo, 1.0_dp, 0.0_dp)
          CALL parallel_gemm('T', 'N', nmo, nmo, nao, 1.0_dp, &
                             qs_env%mos(i)%mo_coeff, &
@@ -144,12 +141,12 @@ SUBROUTINE calc_et_coupling(qs_env)
 !    calculate the MO-representation of the restraint matrix A
 
          CALL cp_dbcsr_sm_fm_multiply(qs_env%et_coupling%rest_mat(1)%matrix, &
-                                      qs_env%et_coupling%et_mo_coeff(i)%matrix, &
+                                      qs_env%et_coupling%et_mo_coeff(i), &
                                       tmp2, nmo, 1.0_dp, 0.0_dp)
 
          CALL parallel_gemm('T', 'N', nmo, nmo, nao, 1.0_dp, &
                             qs_env%mos(i)%mo_coeff, &
-                            tmp2, 0.0_dp, rest_MO(1)%matrix)
+                            tmp2, 0.0_dp, rest_MO(1))
 
 !    calculate the MO-representation of the restraint matrix D
 
@@ -158,8 +155,8 @@ SUBROUTINE calc_et_coupling(qs_env)
                                       tmp2, nmo, 1.0_dp, 0.0_dp)
 
          CALL parallel_gemm('T', 'N', nmo, nmo, nao, 1.0_dp, &
-                            qs_env%et_coupling%et_mo_coeff(i)%matrix, &
-                            tmp2, 0.0_dp, rest_MO(2)%matrix)
+                            qs_env%et_coupling%et_mo_coeff(i), &
+                            tmp2, 0.0_dp, rest_MO(2))
 
          CALL cp_fm_invert(SMO, inverse_mat, S_det(i))
 
@@ -169,15 +166,15 @@ SUBROUTINE calc_et_coupling(qs_env)
 
          DO j = 1, ncol_local
             DO k = 1, nrow_local
-               b(i) = b(i) + rest_MO(2)%matrix%local_data(k, j)*inverse_mat%local_data(k, j)
+               b(i) = b(i) + rest_MO(2)%local_data(k, j)*inverse_mat%local_data(k, j)
             END DO
          END DO
 
          CALL cp_fm_transpose(inverse_mat, Tinverse)
          a(i) = 0.0_dp
          DO j = 1, ncol_local
             DO k = 1, nrow_local
-               a(i) = a(i) + rest_MO(1)%matrix%local_data(k, j)*Tinverse%local_data(k, j)
+               a(i) = a(i) + rest_MO(1)%local_data(k, j)*Tinverse%local_data(k, j)
             END DO
          END DO
          IF (is_spin_constraint) THEN
@@ -190,16 +187,12 @@ SUBROUTINE calc_et_coupling(qs_env)
 
          CALL cp_fm_release(tmp2)
          DO j = 1, 2
-         IF (ASSOCIATED(rest_MO(j)%matrix)) THEN
-            CALL cp_fm_release(rest_MO(j)%matrix)
-            DEALLOCATE (rest_MO(j)%matrix)
-         END IF
+            CALL cp_fm_release(rest_MO(j))
          END DO
          CALL cp_fm_release(SMO)
          CALL cp_fm_release(Tinverse)
          CALL cp_fm_release(inverse_mat)
       END DO
-      DEALLOCATE (rest_MO)
 
 !    solve eigenstates for the projector matrix