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Enable Fortitude rule unnamed-end-statement

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Ole Schütt 2025-11-07 15:05:12 +01:00 • committed by Ole Schütt
parent b08f77308b
commit 9e1cd629dd
159 changed files with 781 additions and 782 deletions
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4
src/ace_wrapper.F
View file

@ -61,7 +61,7 @@ MODULE ace_wrapper
REAL(C_DOUBLE), DIMENSION(1:6) :: virialc
REAL(C_DOUBLE), DIMENSION(1:natomc) :: energyc
TYPE(C_PTR) :: acedata_ptr
END SUBROUTINE
END SUBROUTINE AcePotCompute
! **************************************************************************************************
!> \brief ...
!> \param ntypec ...
@ -144,7 +144,7 @@ CONTAINS
MARK_USED(model)
CPABORT("CP2K was compiled without ACE library.")
#endif
END SUBROUTINE
END SUBROUTINE ace_model_compute
! **************************************************************************************************
!> \brief ...

2
src/admm_dm_types.F
View file

@ -47,7 +47,7 @@ MODULE admm_dm_types
INTEGER, DIMENSION(:, :), POINTER :: block_map => Null()
TYPE(mcweeny_history_p_type), &
DIMENSION(:), POINTER :: mcweeny_history => Null()
END TYPE
END TYPE admm_dm_type
CONTAINS

6
src/admm_types.F
View file

@ -69,11 +69,11 @@ MODULE admm_types
TYPE eigvals_type
REAL(dp), DIMENSION(:), POINTER :: DATA => NULL()
END TYPE
END TYPE eigvals_type
TYPE eigvals_p_type
TYPE(eigvals_type), POINTER :: eigvals => NULL()
END TYPE
END TYPE eigvals_p_type
! **************************************************************************************************
!> \brief A subtype of the admm_env that contains the extra data needed for an ADMM GAPW calculation
@ -198,7 +198,7 @@ MODULE admm_types
TYPE(cp_fm_type), DIMENSION(:), &
POINTER :: mo_derivs_aux_fit => NULL()
END TYPE
END TYPE admm_type
CONTAINS

2
src/almo_scf_types.F
View file

@ -98,7 +98,7 @@ MODULE almo_scf_types
TYPE(dbcsr_type), DIMENSION(:, :), ALLOCATABLE :: matrix_p_up_down
!TYPE(dbcsr_type), DIMENSION(:, :), ALLOCATABLE :: matrix_x
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_t
END TYPE
END TYPE almo_scf_history_type
! the structure contains general info about the system
TYPE almo_scf_env_type

2
src/aobasis/basis_set_types.F
View file

@ -2878,6 +2878,6 @@ CONTAINS
END DO
END DO
END SUBROUTINE
END SUBROUTINE sort_gto_basis_set
END MODULE basis_set_types

2
src/aobasis/orbital_transformation_matrices.F
View file

@ -552,7 +552,7 @@ CONTAINS
v = p_func(1, l, ma + 1, mb, r1, r, lr)*(1.0_dp - dd) + p_func(-1, l, -ma - 1, mb, r1, r, lr)*SQRT(1.0_dp + dd)
w = p_func(1, l, ma - 1, mb, r1, r, lr) - p_func(-1, l, -ma + 1, mb, r1, r, lr)
END IF
END SUBROUTINE
END SUBROUTINE r_recursion
! **************************************************************************************************
!> \brief Release rotation matrices

4
src/arnoldi/arnoldi_vector.F
View file

@ -60,7 +60,7 @@ MODULE arnoldi_vector
TYPE fast_vec_access_type
TYPE(hash_table_type) :: hash_table = hash_table_type()
TYPE(block_ptr), DIMENSION(:), ALLOCATABLE :: blk_map
END TYPE
END TYPE fast_vec_access_type
PUBLIC :: dbcsr_matrix_colvec_multiply, &
create_col_vec_from_matrix, &
@ -385,7 +385,7 @@ CONTAINS
END IF
END DO
END DO
END FUNCTION
END FUNCTION matching_prime
! **************************************************************************************************
!> \brief create a hash_table of given initial size.

2
src/atom_sgp.F
View file

@ -55,7 +55,7 @@ MODULE atom_sgp
INTEGER :: n_nlcc = 0
REAL(KIND=dp), DIMENSION(:), POINTER :: a_nlcc => Null()
REAL(KIND=dp), DIMENSION(:), POINTER :: c_nlcc => Null()
END TYPE
END TYPE atom_sgp_potential_type
PRIVATE
PUBLIC :: atom_sgp_potential_type, atom_sgp_release

22
src/base/machine.F
View file

@ -137,7 +137,7 @@ CONTAINS
IF (flush_should_flush) FLUSH (lunit)
END SUBROUTINE
END SUBROUTINE m_flush
! **************************************************************************************************
!> \brief returns time from a real-time clock, protected against rolling
@ -407,7 +407,7 @@ CONTAINS
SUBROUTINE m_abort()
INTERFACE
SUBROUTINE abort() BIND(C, name="abort")
END SUBROUTINE
END SUBROUTINE abort
END INTERFACE
CALL abort()
@ -432,7 +432,7 @@ CONTAINS
IMPORT
INTEGER(KIND=C_INT), VALUE :: pid, sig
INTEGER(KIND=C_INT) :: errno
END FUNCTION
END FUNCTION kill
END INTERFACE
! If sig is 0, then no signal is sent, but error checking is still
@ -472,7 +472,7 @@ CONTAINS
FUNCTION getpagesize() BIND(C, name="getpagesize") RESULT(RES)
IMPORT
INTEGER(C_INT) :: RES
END FUNCTION
END FUNCTION getpagesize
END INTERFACE
! reading from statm
@ -585,7 +585,7 @@ CONTAINS
999 CONTINUE
END IF
END IF
END FUNCTION
END FUNCTION get_field_value_in_bytes
END SUBROUTINE m_memory_details
! **************************************************************************************************
@ -608,7 +608,7 @@ CONTAINS
CHARACTER(KIND=C_CHAR), DIMENSION(*) :: buf
INTEGER(KIND=C_INT), VALUE :: buflen
INTEGER(KIND=C_INT) :: errno
END FUNCTION
END FUNCTION gethostname
END INTERFACE
istat = gethostname(buf, LEN(buf))
@ -637,7 +637,7 @@ CONTAINS
CHARACTER(KIND=C_CHAR), DIMENSION(*) :: buf
INTEGER(KIND=C_INT), VALUE :: buflen
TYPE(C_PTR) :: stat
END FUNCTION
END FUNCTION getcwd
END INTERFACE
stat = getcwd(tmp, LEN(tmp))
@ -663,7 +663,7 @@ CONTAINS
IMPORT
CHARACTER(KIND=C_CHAR), DIMENSION(*) :: path
INTEGER(KIND=C_INT) :: errno
END FUNCTION
END FUNCTION chdir
END INTERFACE
ierror = chdir(TRIM(dir)//c_null_char)
@ -680,7 +680,7 @@ CONTAINS
FUNCTION getpid() BIND(C, name="getpid") RESULT(pid)
IMPORT
INTEGER(KIND=C_INT) :: pid
END FUNCTION
END FUNCTION getpid
END INTERFACE
pid = getpid()
@ -702,7 +702,7 @@ CONTAINS
IMPORT
CHARACTER(KIND=C_CHAR), DIMENSION(*) :: path
INTEGER(KIND=C_INT) :: errno
END FUNCTION
END FUNCTION unlink
END INTERFACE
istat = unlink(TRIM(path)//c_null_char)
@ -724,7 +724,7 @@ CONTAINS
IMPORT
CHARACTER(KIND=C_CHAR), DIMENSION(*) :: src, dest
INTEGER(KIND=C_INT) :: errno
END FUNCTION
END FUNCTION rename
END INTERFACE
IF (TARGET == source) THEN

2
src/bse_full_diag.F
View file

@ -448,7 +448,7 @@ CONTAINS
END IF
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE create_hermitian_form_of_ABBA
! **************************************************************************************************
!> \brief Solving eigenvalue equation C Z^n = (Ω^n)^2 Z^n .

34
src/bse_iterative.F
View file

@ -305,7 +305,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE do_subspace_iterations
! **************************************************************************************************
!> \brief ...
@ -353,7 +353,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE check_Z_space_dimension
! **************************************************************************************************
!> \brief ...
@ -445,7 +445,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE create_bse_work_arrays
! **************************************************************************************************
!> \brief ...
@ -548,7 +548,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE postprocess_bse
! **************************************************************************************************
!> \brief ...
@ -643,7 +643,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE print_davidson_parameter
! **************************************************************************************************
!> \brief ...
@ -681,7 +681,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE check_en_convergence
! **************************************************************************************************
!> \brief ...
@ -730,7 +730,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE check_res_convergence
! **************************************************************************************************
!> \brief ...
@ -792,7 +792,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE orthonormalize_W
! **************************************************************************************************
!> \brief ...
@ -846,7 +846,7 @@ CONTAINS
DEALLOCATE (Subspace_add_dir_reshaped)
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE compute_new_directions
! **************************************************************************************************
!> \brief ...
@ -902,7 +902,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE compute_residuals
! **************************************************************************************************
!> \brief ...
@ -977,7 +977,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE compute_diagonalize_ZAZ
! **************************************************************************************************
!> \brief ...
@ -1027,7 +1027,7 @@ CONTAINS
! we make the sum to sum over all RI basis functions
CALL para_env%sum(BZ)
END SUBROUTINE
END SUBROUTINE compute_BZ
! **************************************************************************************************
!> \brief ...
@ -1200,7 +1200,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE compute_AZ
! **************************************************************************************************
!> \brief ...
@ -1301,7 +1301,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE compute_v_ia_jb_part
! **************************************************************************************************
!> \brief ...Eigenval
@ -1347,7 +1347,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE initial_guess_Z_vectors
! **************************************************************************************************
!> \brief ...
@ -1402,7 +1402,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE fill_local_3c_arrays
! **************************************************************************************************
!> \brief ...
@ -1584,6 +1584,6 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE allocate_and_fill_local_array
END MODULE bse_iterative

8
src/bse_print.F
View file

@ -80,7 +80,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE print_BSE_start_flag
! **************************************************************************************************
!> \brief ...
@ -197,7 +197,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE print_output_header
! **************************************************************************************************
!> \brief ...
@ -488,7 +488,7 @@ CONTAINS
DEALLOCATE (eigvec_entries)
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE print_transition_amplitudes_core
! **************************************************************************************************
!> \brief Prints exciton descriptors, cf. Mewes et al., JCTC 14, 710-725 (2018)
@ -818,7 +818,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE fm_write_thresh
! **************************************************************************************************
!> \brief Write the atomic coordinates to the output unit.

2
src/bse_properties.F
View file

@ -411,7 +411,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE compute_and_print_absorption_spectrum
! **************************************************************************************************
!> \brief ...

10
src/bse_util.F
View file

@ -178,7 +178,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE mult_B_with_W
! **************************************************************************************************
!> \brief Adds and reorders full matrices with a combined index structure, e.g. adding W_ij,ab
@ -840,7 +840,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE comp_eigvec_coeff_BSE
! **************************************************************************************************
!> \brief ...
@ -1108,7 +1108,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE filter_eigvec_contrib
! **************************************************************************************************
!> \brief Reads cutoffs for BSE from mp2_env and compares to energies in Eigenval to extract
@ -1179,7 +1179,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE determine_cutoff_indices
! **************************************************************************************************
!> \brief Determines indices within the given energy cutoffs and truncates Eigenvalues and matrices
@ -1923,4 +1923,4 @@ CONTAINS
END SUBROUTINE trace_exciton_descr
END MODULE
END MODULE bse_util

82
src/common/d3_poly.F
View file

@ -144,7 +144,7 @@ CONTAINS
END DO
module_initialized = .TRUE.
END SUBROUTINE
END SUBROUTINE init_d3_poly_module
! **************************************************************************************************
!> \brief size of a polynomial in x up to the given degree
@ -156,7 +156,7 @@ CONTAINS
INTEGER :: res
res = maxgrad + 1
END FUNCTION
END FUNCTION poly_size1
! **************************************************************************************************
!> \brief size of a polynomial in x,y up to the given degree
@ -168,7 +168,7 @@ CONTAINS
INTEGER :: res
res = (maxgrad + 1)*(maxgrad + 2)/2
END FUNCTION
END FUNCTION poly_size2
! **************************************************************************************************
!> \brief size of a polynomial in x,y,z up to the given degree
@ -180,7 +180,7 @@ CONTAINS
INTEGER :: res
res = (maxgrad + 1)*(maxgrad + 2)*(maxgrad + 3)/6
END FUNCTION
END FUNCTION poly_size3
! **************************************************************************************************
!> \brief max grad for a polynom of the given size
@ -192,7 +192,7 @@ CONTAINS
INTEGER :: res
res = n - 1
END FUNCTION
END FUNCTION grad_size1
! **************************************************************************************************
!> \brief max grad for a polynom of the given size
@ -204,7 +204,7 @@ CONTAINS
INTEGER :: res
res = INT(FLOOR(0.5_dp*(SQRT(1.0_dp + 8.0_dp*REAL(n, dp)) - 1.0_dp) - 2.e-6_dp))
END FUNCTION
END FUNCTION grad_size2
! **************************************************************************************************
!> \brief max grad for a polynom of the given size
@ -225,7 +225,7 @@ CONTAINS
g1 = (108.0_dp*nn + 12.0_dp*SQRT(81.0_dp*nn*nn - 12.0_dp))**(1.0_dp/3.0_dp)
res = FLOOR(g1/6.0_dp + 2.0_dp/g1 - 1.0_dp - 2.e-6_dp)
END IF
END FUNCTION
END FUNCTION grad_size3
! **************************************************************************************************
!> \brief 0-based index of monomial of the given degree
@ -237,7 +237,7 @@ CONTAINS
INTEGER :: res
res = i
END FUNCTION
END FUNCTION mono_index1
! **************************************************************************************************
!> \brief 0-based index of monomial of the given degree
@ -253,7 +253,7 @@ CONTAINS
grad = i + j
res = grad*(grad + 1)/2 + j
END FUNCTION
END FUNCTION mono_index2
! **************************************************************************************************
!> \brief 0-based index of monomial of the given degree
@ -271,7 +271,7 @@ CONTAINS
sgrad = j + k
grad = i + sgrad
res = grad*(grad + 1)*(grad + 2)/6 + (sgrad)*(sgrad + 1)/2 + k
END FUNCTION
END FUNCTION mono_index3
! **************************************************************************************************
!> \brief exponents of the monomial at the given 0-based index
@ -283,7 +283,7 @@ CONTAINS
INTEGER :: res
res = ii
END FUNCTION
END FUNCTION mono_exp1
! **************************************************************************************************
!> \brief exponents of the monomial at the given 0-based index
@ -299,7 +299,7 @@ CONTAINS
grad = INT(FLOOR(0.5_dp*(SQRT(9.0_dp + 8.0_dp*ii) - 1.0_dp) - 2.e-6_dp))
res(2) = ii - (grad)*(grad + 1)/2
res(1) = grad - res(2)
END FUNCTION
END FUNCTION mono_exp2
! **************************************************************************************************
!> \brief exponents of the monomial at the given 0-based index
@ -321,7 +321,7 @@ CONTAINS
res(3) = ii - grad*(grad + 1)/2
res(2) = grad - res(3)
res(1) = grad1 - grad
END FUNCTION
END FUNCTION mono_exp3
! **************************************************************************************************
!> \brief the index of the result of the multiplication of the two monomials
@ -334,7 +334,7 @@ CONTAINS
INTEGER :: res
res = ii + ij
END FUNCTION
END FUNCTION mono_mult1
! **************************************************************************************************
!> \brief the index of the result of the multiplication of the two monomials
@ -350,7 +350,7 @@ CONTAINS
monoRes = mono_exp2(ii) + mono_exp2(ij)
res = mono_index2(monoRes(1), monoRes(2))
END FUNCTION
END FUNCTION mono_mult2
! **************************************************************************************************
!> \brief the index of the result of the multiplication of the two monomials
@ -366,7 +366,7 @@ CONTAINS
monoRes = mono_exp3(ii) + mono_exp3(ij)
res = mono_index3(monoRes(1), monoRes(2), monoRes(3))
END FUNCTION
END FUNCTION mono_mult3
! **************************************************************************************************
!> \brief multiplies the polynomials p1 with p2 using pRes to store the result
@ -411,7 +411,7 @@ CONTAINS
END DO
resShift_0 = resShift_0 + newSize
END DO
END SUBROUTINE
END SUBROUTINE poly_mult1
! **************************************************************************************************
!> \brief multiplies p1 with p2 using pRes to store the result
@ -489,7 +489,7 @@ CONTAINS
msize_p1 = msize_p1 + size_p1
END DO
END IF
END SUBROUTINE
END SUBROUTINE poly_mult2
! **************************************************************************************************
!> \brief multiplies p1 with p2 using pRes to store the result
@ -522,7 +522,7 @@ CONTAINS
newSize = SIZE(pRes)/myNp1
CPASSERT(newSize >= poly_size3(newGrad))
CALL poly_mult3b(p1, SIZE(p1), grad1, p2, SIZE(p2), grad2, pRes, SIZE(pRes), myNp1, mySumUp)
END SUBROUTINE
END SUBROUTINE poly_mult3
! **************************************************************************************************
!> \brief low level routine of poly_mult3 without checks
@ -626,7 +626,7 @@ CONTAINS
msize_p1 = msize_p1 + my_size_p1
END DO
END IF
END SUBROUTINE
END SUBROUTINE poly_mult3b
! **************************************************************************************************
!> \brief low level routine that multiplies with a polynomial of grad 1
@ -726,7 +726,7 @@ CONTAINS
msize_p1 = msize_p1 + my_size_p1
END DO
END IF
END SUBROUTINE
END SUBROUTINE poly_mult3ab
! **************************************************************************************************
!> \brief writes out a 1d polynomial in a human readable form
@ -750,7 +750,7 @@ CONTAINS
END IF
END DO
IF (.NOT. did_write) WRITE (out_f, '("0.0")', advance='NO')
END SUBROUTINE
END SUBROUTINE poly_write1
! **************************************************************************************************
!> \brief writes out a 2d polynomial in a human readable form
@ -778,7 +778,7 @@ CONTAINS
END IF
END DO
IF (.NOT. did_write) WRITE (out_f, '("0.0")', advance='NO')
END SUBROUTINE
END SUBROUTINE poly_write2
! **************************************************************************************************
!> \brief writes out the polynomial in a human readable form
@ -807,7 +807,7 @@ CONTAINS
END IF
END DO
IF (.NOT. did_write) WRITE (out_f, '("0.0")', advance='NO')
END SUBROUTINE
END SUBROUTINE poly_write3
! **************************************************************************************************
!> \brief random poly with coeffiecents that are easy to print exactly,
@ -840,7 +840,7 @@ CONTAINS
p(i) = 0.0_dp
END DO
res = pSize
END FUNCTION
END FUNCTION poly_random
! **************************************************************************************************
!> \brief returns in the polynomials pRes the transpose of the
@ -1001,7 +1001,7 @@ CONTAINS
! monoFullDim1=monoFullDim2
END DO
DEALLOCATE (monoG1, monoG2)
END SUBROUTINE
END SUBROUTINE poly_affine_t3t
! **************************************************************************************************
!> \brief returns in the polynomials pRes the affine transformation x -> m*x+b of p
@ -1161,7 +1161,7 @@ CONTAINS
! monoFullDim1=monoFullDim2
END DO
DEALLOCATE (monoG1, monoG2)
END SUBROUTINE
END SUBROUTINE poly_affine_t3
! **************************************************************************************************
!> \brief evaluates the 3d polymial at x (the result is a polynomial in two variables)
@ -1190,7 +1190,7 @@ CONTAINS
ALLOCATE (xi(grad + 1))
CALL poly_p_eval3b(p, SIZE(p), x, pRes, SIZE(pRes), my_npoly, grad, xi)
DEALLOCATE (xi)
END SUBROUTINE
END SUBROUTINE poly_p_eval3
! **************************************************************************************************
!> \brief low level routine of poly_p_eval3 without checks
@ -1263,7 +1263,7 @@ CONTAINS
msize_p = msize_p + inSize
END DO
END IF
END SUBROUTINE
END SUBROUTINE poly_p_eval3b
! **************************************************************************************************
!> \brief unevaluates a 2d polymial to a 3d polynomial at x
@ -1294,7 +1294,7 @@ CONTAINS
ALLOCATE (xi(grad + 1))
CALL poly_padd_uneval3b(p, SIZE(p), x, pRes, SIZE(pRes), my_npoly, grad, xi)
DEALLOCATE (xi)
END SUBROUTINE
END SUBROUTINE poly_padd_uneval3
! **************************************************************************************************
!> \brief low level routine of poly_padd_uneval3 without checks
@ -1368,7 +1368,7 @@ CONTAINS
msize_p = msize_p + inSize
END DO
END IF
END SUBROUTINE
END SUBROUTINE poly_padd_uneval3b
! **************************************************************************************************
!> \brief evaluates the 2d polynomial at x (the result is a polynomial in one variable)
@ -1397,7 +1397,7 @@ CONTAINS
ALLOCATE (xi(grad + 1))
CALL poly_p_eval2b(p, SIZE(p), x, pRes, SIZE(pRes), my_npoly, grad, xi)
DEALLOCATE (xi)
END SUBROUTINE
END SUBROUTINE poly_p_eval2
! **************************************************************************************************
!> \brief low level routine of poly_p_eval2 without checks
@ -1465,7 +1465,7 @@ CONTAINS
ii0 = ii0 + inSize
END DO
END IF
END SUBROUTINE
END SUBROUTINE poly_p_eval2b
! **************************************************************************************************
!> \brief unevaluates a 1d polynomial to 2d at x
@ -1496,7 +1496,7 @@ CONTAINS
ALLOCATE (xi(grad + 1))
CALL poly_padd_uneval2b(p, SIZE(p), x, pRes, SIZE(pRes), my_npoly, grad, xi)
DEALLOCATE (xi)
END SUBROUTINE
END SUBROUTINE poly_padd_uneval2
! **************************************************************************************************
!> \brief low level routine of poly_p_uneval2 without checks
@ -1565,7 +1565,7 @@ CONTAINS
ii0 = ii0 + inSize
END DO
END IF
END SUBROUTINE
END SUBROUTINE poly_padd_uneval2b
! **************************************************************************************************
!> \brief evaluates the 1d polynomial at the given place, results are stored contiguosly
@ -1598,7 +1598,7 @@ CONTAINS
pRes(ipoly) = vv
pShift = pShift + size_p
END DO
END SUBROUTINE
END SUBROUTINE poly_eval1
! **************************************************************************************************
!> \brief evaluates the 2d polynomial at the given place, results are stored contiguosly
@ -1664,7 +1664,7 @@ CONTAINS
msize_p = msize_p + size_p
END DO
END IF
END SUBROUTINE
END SUBROUTINE poly_eval2
! **************************************************************************************************
!> \brief evaluates the 3d polynomial at the given place, results are stored contiguosly
@ -1739,7 +1739,7 @@ CONTAINS
msize_p = msize_p + size_p
END DO
END IF
END SUBROUTINE
END SUBROUTINE poly_eval3
! **************************************************************************************************
!> \brief returns an array with all dp/dx, the all dp/dy, and finally all dp/dz
@ -1822,7 +1822,7 @@ CONTAINS
msize_p = msize_p + size_p
END DO
END IF
END SUBROUTINE
END SUBROUTINE poly_derive3
! **************************************************************************************************
!> \brief subroutine that converts from the cp2k poly format to the d3 poly format
@ -1871,7 +1871,7 @@ CONTAINS
IF (SIZE(poly_d3) >= size_p) THEN
poly_d3(size_p + 1:) = 0.0_dp
END IF
END SUBROUTINE
END SUBROUTINE poly_cp2k2d3
! **************************************************************************************************
!> \brief subroutine that converts from the d3 poly format to the cp2k poly format
@ -1920,6 +1920,6 @@ CONTAINS
IF (SIZE(poly_d3) >= size_p) THEN
poly_cp2k(size_p + 1:) = 0.0_dp
END IF
END SUBROUTINE
END SUBROUTINE poly_d32cp2k
END MODULE d3_poly

14
src/common/memory_utilities_unittest.F
View file

@ -41,7 +41,7 @@ CONTAINS
DEALLOCATE (real_arr)
PRINT *, "check_real_rank1_allocated: OK"
END SUBROUTINE
END SUBROUTINE check_real_rank1_allocated
! **************************************************************************************************
!> \brief Check that an unallocated and unassociated (null) r1 array can be extended
@ -59,7 +59,7 @@ CONTAINS
DEALLOCATE (real_arr)
PRINT *, "check_real_rank1_unallocated: OK"
END SUBROUTINE
END SUBROUTINE check_real_rank1_unallocated
! **************************************************************************************************
!> \brief Check that an allocated r2 array can be extended
@ -82,7 +82,7 @@ CONTAINS
DEALLOCATE (real_arr)
PRINT *, "check_real_rank1_allocated: OK"
END SUBROUTINE
END SUBROUTINE check_real_rank2_allocated
! **************************************************************************************************
!> \brief Check that an unallocated and unassociated (null) r2 array can be extended
@ -100,7 +100,7 @@ CONTAINS
DEALLOCATE (real_arr)
PRINT *, "check_real_rank2_unallocated: OK"
END SUBROUTINE
END SUBROUTINE check_real_rank2_unallocated
! **************************************************************************************************
!> \brief Check that an allocated string array can be extended
@ -123,7 +123,7 @@ CONTAINS
DEALLOCATE (str_arr)
PRINT *, "check_string_rank1_allocated: OK"
END SUBROUTINE
END SUBROUTINE check_string_rank1_allocated
! **************************************************************************************************
!> \brief Check that an unallocated string array can be extended
@ -141,7 +141,7 @@ CONTAINS
DEALLOCATE (str_arr)
PRINT *, "check_string_rank1_unallocated: OK"
END SUBROUTINE
END SUBROUTINE check_string_rank1_unallocated
END PROGRAM
END PROGRAM memory_utilities_TEST
! vim: set ts=3 sw=3 tw=132 :

2
src/common/parallel_rng_types.F
View file

@ -1197,6 +1197,6 @@ CONTAINS
arr(idxa) = arr(idxb)
arr(idxb) = tmp
END DO
END SUBROUTINE
END SUBROUTINE shuffle
END MODULE parallel_rng_types

4
src/common/parallel_rng_types_unittest.F
View file

@ -191,7 +191,7 @@ CONTAINS
WRITE (UNIT=default_output_unit, FMT="(T4,A)") &
"Serialized record matches the expected output"
END SUBROUTINE
END SUBROUTINE dump_reload_check
! **************************************************************************************************
!> \brief ...
@ -241,6 +241,6 @@ CONTAINS
WRITE (UNIT=default_output_unit, FMT="(T4,A)") &
" successful"
END SUBROUTINE
END SUBROUTINE shuffle_check
END PROGRAM parallel_rng_types_TEST
! vim: set ts=3 sw=3 tw=132 :

4
src/common/reference_manager.F
View file

@ -67,7 +67,7 @@ MODULE reference_manager
! useful to build arrays
TYPE reference_p_type
TYPE(reference_type), POINTER :: ref => NULL()
END TYPE
END TYPE reference_p_type
! the bibliography
INTEGER, SAVE :: nbib = 0
@ -89,7 +89,7 @@ CONTAINS
! set as cited
thebib(key)%ref%is_cited = .TRUE.
END SUBROUTINE
END SUBROUTINE cite_reference
! **************************************************************************************************
!> \brief Checks for each reference if any mpi-rank has marked it for citation.

24
src/common/splines.F
View file

@ -66,7 +66,7 @@ CONTAINS
ip = iixmin(xnew(i), x, ip)
ynew(i) = poly3(xnew(i), c(:, ip))
END DO
END FUNCTION
END FUNCTION spline3
! **************************************************************************************************
!> \brief ...
@ -94,7 +94,7 @@ CONTAINS
IF (PRESENT(dynew)) dynew(i) = dpoly3(xnew(i), c(:, ip))
IF (PRESENT(d2ynew)) d2ynew(i) = d2poly3(xnew(i), c(:, ip))
END DO
END SUBROUTINE
END SUBROUTINE spline3ders
! **************************************************************************************************
!> \brief ...
@ -245,7 +245,7 @@ CONTAINS
c(3, i) = 3*c3/hi(i)**2
c(4, i) = (-c3 + c4)/hi(i)**3
END DO
END SUBROUTINE
END SUBROUTINE spline3pars
!--------------------------------------------------------------------------------------------------!
@ -283,7 +283,7 @@ CONTAINS
! return value and derivative
val = poly3(x, c(:, i1))
der = dpoly3(x, c(:, i1))
END SUBROUTINE
END SUBROUTINE spline3valder
!--------------------------------------------------------------------------------------------------!
@ -340,7 +340,7 @@ CONTAINS
END IF
END DO
END IF
END FUNCTION
END FUNCTION iix
! **************************************************************************************************
!> \brief ...
@ -359,7 +359,7 @@ CONTAINS
ELSE
ip = iix(x, xi)
END IF
END FUNCTION
END FUNCTION iixmin
!--------------------------------------------------------------------------------------------------!
@ -395,7 +395,7 @@ CONTAINS
IF (i < 1) i = 1
IF (i > n - 1) i = n - 1
iixun = i
END FUNCTION
END FUNCTION iixun
!--------------------------------------------------------------------------------------------------!
@ -438,7 +438,7 @@ CONTAINS
IF (i < 1) i = 1
IF (i > n - 1) i = n - 1
iixexp = i
END FUNCTION
END FUNCTION iixexp
!--------------------------------------------------------------------------------------------------!
@ -460,7 +460,7 @@ CONTAINS
dx = x - c(0)
poly3 = c(1) + c(2)*dx + c(3)*dx**2 + c(4)*dx**3
END FUNCTION
END FUNCTION poly3
!--------------------------------------------------------------------------------------------------!
@ -482,7 +482,7 @@ CONTAINS
dx = x - c(0)
dpoly3 = c(2) + 2*c(3)*dx + 3*c(4)*dx**2
END FUNCTION
END FUNCTION dpoly3
!--------------------------------------------------------------------------------------------------!
@ -504,7 +504,7 @@ CONTAINS
dx = x - c(0)
d2poly3 = 2*c(3) + 6*c(4)*dx
END FUNCTION
END FUNCTION d2poly3
!--------------------------------------------------------------------------------------------------!
@ -518,6 +518,6 @@ CONTAINS
! Message to print on stdout
CPABORT(msg)
END SUBROUTINE
END SUBROUTINE stop_error
END MODULE splines

2
src/common/string_table.F
View file

@ -49,7 +49,7 @@ MODULE string_table
TYPE hash_element_type
CHARACTER(LEN=default_string_length), POINTER :: str => NULL()
TYPE(hash_element_type), POINTER :: next => NULL()
END TYPE
END TYPE hash_element_type
! the array of linked lists of hashed strings
TYPE(hash_element_type), SAVE, ALLOCATABLE, TARGET, DIMENSION(:) :: hash_table

2
src/cp2k_info.F
View file

@ -345,7 +345,7 @@ CONTAINS
CALL m_timestamp(r_timestamp)
CALL m_getcwd(r_cwd)
END SUBROUTINE
END SUBROUTINE get_runtime_info
! **************************************************************************************************
!> \brief Writes the header for the restart file

2
src/cp_dbcsr_diag.F
View file

@ -317,6 +317,6 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE cp_dbcsr_power
END MODULE cp_dbcsr_diag

2
src/ct_types.F
View file

@ -124,7 +124,7 @@ MODULE ct_types
TYPE(mp_para_env_type), POINTER :: para_env => NULL()
TYPE(cp_blacs_env_type), POINTER :: blacs_env => NULL()
END TYPE
END TYPE ct_step_env_type
CONTAINS

4
src/dbt/dbt_allocate_wrap.F
View file

@ -77,6 +77,6 @@ CONTAINS
ALLOCATE (array(${arrlist("shape_prv", nmax=dim)}$))
END IF
END SUBROUTINE
END SUBROUTINE allocate_${dim}$d
#:endfor
END MODULE
END MODULE dbt_allocate_wrap

52
src/dbt/dbt_block.F
View file

@ -70,19 +70,19 @@ MODULE dbt_block
TYPE block_nd
INTEGER, DIMENSION(:), ALLOCATABLE :: sizes
REAL(dp), DIMENSION(:), ALLOCATABLE :: blk
END TYPE
END TYPE block_nd
INTERFACE create_block
MODULE PROCEDURE create_block_data
MODULE PROCEDURE create_block_nodata
END INTERFACE
END INTERFACE create_block
INTERFACE dbt_put_block
#:for ndim in ndims
MODULE PROCEDURE dbt_put_${ndim}$d_block
#:endfor
MODULE PROCEDURE dbt_put_anyd_block
END INTERFACE
END INTERFACE dbt_put_block
INTERFACE dbt_get_block
#:for ndim in ndims
@ -90,7 +90,7 @@ MODULE dbt_block
MODULE PROCEDURE dbt_allocate_and_get_${ndim}$d_block
#:endfor
MODULE PROCEDURE dbt_get_anyd_block
END INTERFACE
END INTERFACE dbt_get_block
INTERFACE dbt_reserve_blocks
MODULE PROCEDURE dbt_reserve_blocks_index
@ -98,7 +98,7 @@ MODULE dbt_block
MODULE PROCEDURE dbt_reserve_blocks_template
MODULE PROCEDURE dbt_reserve_blocks_tensor_to_matrix
MODULE PROCEDURE dbt_reserve_blocks_matrix_to_tensor
END INTERFACE
END INTERFACE dbt_reserve_blocks
CONTAINS
@ -111,7 +111,7 @@ CONTAINS
INTEGER, ALLOCATABLE, DIMENSION(:) :: block_size
ALLOCATE (block_size, source=block%sizes)
END FUNCTION
END FUNCTION block_size
! **************************************************************************************************
!> \brief Generalization of block_iterator_start for tensors.
@ -124,7 +124,7 @@ CONTAINS
CPASSERT(tensor%valid)
CALL dbt_tas_iterator_start(iterator%iter, tensor%matrix_rep)
iterator%tensor => tensor
END SUBROUTINE
END SUBROUTINE dbt_iterator_start
! **************************************************************************************************
!> \brief Generalization of block_iterator_stop for tensors.
@ -134,7 +134,7 @@ CONTAINS
TYPE(dbt_iterator_type), INTENT(INOUT) :: iterator
CALL dbt_tas_iterator_stop(iterator%iter)
END SUBROUTINE
END SUBROUTINE dbt_iterator_stop
! **************************************************************************************************
!> \brief Number of dimensions.
@ -147,7 +147,7 @@ CONTAINS
INTEGER :: ndims_iterator
ndims_iterator = iterator%tensor%nd_index%ndim_nd
END FUNCTION
END FUNCTION ndims_iterator
! **************************************************************************************************
!> \brief iterate over nd blocks of an nd rank tensor, index only (blocks must be retrieved by
@ -175,7 +175,7 @@ CONTAINS
! offset since block index mapping is not consistent with element index mapping
IF (PRESENT(blk_offset)) blk_offset(:) = get_array_elements(iterator%tensor%blk_offsets, ind_nd)
END SUBROUTINE
END SUBROUTINE dbt_iterator_next_block
! **************************************************************************************************
!> \brief Generalization of block_iterator_num_blocks for tensors.
@ -187,7 +187,7 @@ CONTAINS
dbt_iterator_num_blocks = dbt_tas_iterator_num_blocks(iterator%iter)
END FUNCTION
END FUNCTION dbt_iterator_num_blocks
! **************************************************************************************************
!> \brief Generalization of block_iterator_blocks_left for tensors.
@ -199,7 +199,7 @@ CONTAINS
dbt_iterator_blocks_left = dbt_tas_iterator_blocks_left(iterator%iter)
END FUNCTION
END FUNCTION dbt_iterator_blocks_left
! **************************************************************************************************
!> \brief reserve blocks from indices as array object
@ -219,7 +219,7 @@ CONTAINS
#:endfor
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_reserve_blocks_index_array
! **************************************************************************************************
!> \brief reserve tensor blocks using block indices
@ -255,7 +255,7 @@ CONTAINS
CALL dbt_tas_reserve_blocks(tensor%matrix_rep, rows=rows, columns=cols)
CALL dbt_finalize(tensor)
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_reserve_blocks_index
! **************************************************************************************************
!> \brief reserve tensor blocks using template
@ -289,7 +289,7 @@ CONTAINS
!$OMP END PARALLEL
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_reserve_blocks_template
! **************************************************************************************************
!> \brief reserve tensor blocks using matrix template
@ -340,7 +340,7 @@ CONTAINS
END IF
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_reserve_blocks_matrix_to_tensor
! **************************************************************************************************
!> \brief reserve matrix blocks using tensor template
@ -384,7 +384,7 @@ CONTAINS
CALL dbcsr_finalize(matrix_out)
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_reserve_blocks_tensor_to_matrix
! **************************************************************************************************
!> \brief Swaps two integers
@ -410,7 +410,7 @@ CONTAINS
ALLOCATE (block%sizes, source=sizes)
ALLOCATE (block%blk, source=array)
END SUBROUTINE
END SUBROUTINE create_block_data
! **************************************************************************************************
!> \brief Create and allocate block, but no data.
@ -421,7 +421,7 @@ CONTAINS
TYPE(block_nd), INTENT(OUT) :: block
ALLOCATE (block%sizes, source=sizes)
ALLOCATE (block%blk(PRODUCT(sizes)))
END SUBROUTINE
END SUBROUTINE create_block_nodata
! **************************************************************************************************
!> \brief
@ -431,7 +431,7 @@ CONTAINS
TYPE(block_nd), INTENT(INOUT) :: block
DEALLOCATE (block%blk)
DEALLOCATE (block%sizes)
END SUBROUTINE
END SUBROUTINE destroy_block
! **************************************************************************************************
!> \brief Determines whether a transpose must be applied
@ -478,7 +478,7 @@ CONTAINS
CALL dbt_put_${ndim}$d_block(tensor, ind, block%sizes, block%blk, summation=summation)
#:endfor
END SELECT
END SUBROUTINE
END SUBROUTINE dbt_put_anyd_block
! **************************************************************************************************
!> \brief Generic implementation of dbt_get_block (arbitrary tensor rank)
@ -511,7 +511,7 @@ CONTAINS
#:endfor
END SELECT
CALL create_block(block, blk_size, block_arr)
END SUBROUTINE
END SUBROUTINE dbt_get_anyd_block
#:for ndim in ndims
! **************************************************************************************************
@ -575,7 +575,7 @@ CONTAINS
IF (new_block) DEALLOCATE (block_2d)
END SUBROUTINE
END SUBROUTINE dbt_put_${ndim}$d_block
#:endfor
#:for ndim in ndims
@ -603,7 +603,7 @@ CONTAINS
CALL allocate_any(block, shape_spec=blk_size)
CALL dbt_get_${ndim}$d_block(tensor, ind, blk_size, block, found)
END SUBROUTINE
END SUBROUTINE dbt_allocate_and_get_${ndim}$d_block
#:endfor
#:for ndim in ndims
@ -651,7 +651,7 @@ CONTAINS
END ASSOCIATE
END SUBROUTINE
END SUBROUTINE dbt_get_${ndim}$d_block
#:endfor
END MODULE
END MODULE dbt_block

26
src/dbt/dbt_index.F
View file

@ -131,7 +131,7 @@ CONTAINS
INTEGER :: ndims_mapping
ndims_mapping = map%ndim_nd
END FUNCTION
END FUNCTION ndims_mapping
! **************************************************************************************************
!> \brief how many tensor dimensions are mapped to matrix row
@ -141,7 +141,7 @@ CONTAINS
TYPE(nd_to_2d_mapping), INTENT(IN) :: map
INTEGER :: ndims_mapping_row
ndims_mapping_row = map%ndim1_2d
END FUNCTION
END FUNCTION ndims_mapping_row
! **************************************************************************************************
!> \brief how many tensor dimensions are mapped to matrix column
@ -151,7 +151,7 @@ CONTAINS
TYPE(nd_to_2d_mapping), INTENT(IN) :: map
INTEGER :: ndims_mapping_column
ndims_mapping_column = map%ndim2_2d
END FUNCTION
END FUNCTION ndims_mapping_column
! **************************************************************************************************
!> \brief get mapping info
@ -241,7 +241,7 @@ CONTAINS
ind_out = (ind_out - 1)*dims(i_dim) + ind_in(i_dim)
END DO
END FUNCTION
END FUNCTION combine_tensor_index
! **************************************************************************************************
!> \brief transform nd index to flat index
@ -260,7 +260,7 @@ CONTAINS
DO i_dim = 2, SIZE(dims)
ind_out = ind_out*dims(i_dim) + ind_in(i_dim)
END DO
END FUNCTION
END FUNCTION combine_pgrid_index
! **************************************************************************************************
!> \brief transform flat index to nd index
@ -283,7 +283,7 @@ CONTAINS
tmp = (tmp - 1)/dims(i_dim) + 1
END DO
END FUNCTION
END FUNCTION split_tensor_index
! **************************************************************************************************
!> \brief transform flat index to nd index
@ -305,7 +305,7 @@ CONTAINS
ind_out(i_dim) = MOD(tmp, dims(i_dim))
tmp = tmp/dims(i_dim)
END DO
END FUNCTION
END FUNCTION split_pgrid_index
! **************************************************************************************************
!> \brief transform nd index to 2d index, using info from index mapping.
@ -330,7 +330,7 @@ CONTAINS
ind_tmp(i) = ind_in(map%map2_2d(i))
END DO
ind_out(2) = combine_tensor_index(ind_tmp(:map%ndim2_2d), map%dims2_2d)
END FUNCTION
END FUNCTION get_2d_indices_tensor
! **************************************************************************************************
!> \brief transform nd index to 2d index, using info from index mapping.
@ -355,7 +355,7 @@ CONTAINS
ind_tmp(i) = ind_in(map%map2_2d(i))
END DO
ind_out(2) = combine_pgrid_index(ind_tmp(:map%ndim2_2d), map%dims2_2d)
END FUNCTION
END FUNCTION get_2d_indices_pgrid
! **************************************************************************************************
!> \brief transform 2d index to nd index, using info from index mapping.
@ -383,7 +383,7 @@ CONTAINS
ind_out(map%map2_2d(i)) = ind_tmp(i)
END DO
END FUNCTION
END FUNCTION get_nd_indices_tensor
! **************************************************************************************************
!> \brief transform 2d index to nd index, using info from index mapping.
@ -400,7 +400,7 @@ CONTAINS
ind_out(map%map1_2d) = split_pgrid_index(ind_in(1), map%dims1_2d)
ind_out(map%map2_2d) = split_pgrid_index(ind_in(2), map%dims2_2d)
END FUNCTION
END FUNCTION get_nd_indices_pgrid
! **************************************************************************************************
!> \brief Invert order
@ -413,7 +413,7 @@ CONTAINS
INTEGER :: i
dbt_inverse_order(order) = [(i, i=1, SIZE(order))]
END FUNCTION
END FUNCTION dbt_inverse_order
! **************************************************************************************************
!> \brief reorder tensor index (no data)
@ -438,6 +438,6 @@ CONTAINS
map2_2d_reorder(:) = order(map2_2d)
CALL create_nd_to_2d_mapping(map_out, dims_reorder, map1_2d_reorder, map2_2d_reorder)
END SUBROUTINE
END SUBROUTINE permute_index
END MODULE dbt_index

16
src/dbt/dbt_io.F
View file

@ -113,7 +113,7 @@ CONTAINS
END IF
END IF
END SUBROUTINE
END SUBROUTINE dbt_write_tensor_info
! **************************************************************************************************
!> \brief Write info on tensor distribution & load balance
@ -161,7 +161,7 @@ CONTAINS
WRITE (unit_nr_prv, "(T15,A,T68,I13)") "Maximum number of matrix elements per CPU:", nelement_max
END IF
END SUBROUTINE
END SUBROUTINE dbt_write_tensor_dist
! **************************************************************************************************
!> \brief Write all tensor blocks
@ -203,7 +203,7 @@ CONTAINS
#:endfor
END DO
CALL dbt_iterator_stop(iterator)
END SUBROUTINE
END SUBROUTINE dbt_write_blocks
! **************************************************************************************************
!> \brief Write a tensor block
@ -264,7 +264,7 @@ CONTAINS
END IF
#:endfor
END IF
END SUBROUTINE
END SUBROUTINE dbt_write_block
! **************************************************************************************************
!> \author Patrick Seewald
@ -294,7 +294,7 @@ CONTAINS
#:endfor
END DO
CALL dbt_iterator_stop(iterator)
END SUBROUTINE
END SUBROUTINE dbt_write_block_indices
! **************************************************************************************************
!> \author Patrick Seewald
@ -306,7 +306,7 @@ CONTAINS
IF (ALLOCATED(pgrid%tas_split_info)) THEN
CALL dbt_tas_write_split_info(pgrid%tas_split_info, unit_nr)
END IF
END SUBROUTINE
END SUBROUTINE dbt_write_split_info
! **************************************************************************************************
!> \author Patrick Seewald
@ -321,6 +321,6 @@ CONTAINS
unit_nr_out = 0
END IF
END FUNCTION
END FUNCTION prep_output_unit
END MODULE
END MODULE dbt_io

48
src/dbt/dbt_methods.F
View file

@ -132,7 +132,7 @@ CONTAINS
CALL dbt_copy_expert(tensor_in, tensor_out, order, summation, bounds, move_data, unit_nr)
CALL tensor_in%pgrid%mp_comm_2d%sync()
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_copy
! **************************************************************************************************
!> \brief expert routine for copying a tensor. For internal use only.
@ -272,7 +272,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_copy_expert
! **************************************************************************************************
!> \brief copy without communication, requires that both tensors have same process grid and distribution
@ -316,7 +316,7 @@ CONTAINS
!$OMP END PARALLEL
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_copy_nocomm
! **************************************************************************************************
!> \brief copy matrix to tensor.
@ -376,7 +376,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_copy_matrix_to_tensor
! **************************************************************************************************
!> \brief copy tensor to matrix
@ -426,7 +426,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_copy_tensor_to_matrix
! **************************************************************************************************
!> \brief Contract tensors by multiplying matrix representations.
@ -552,7 +552,7 @@ CONTAINS
CALL tensor_1%pgrid%mp_comm_2d%sync()
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_contract
! **************************************************************************************************
!> \brief expert routine for tensor contraction. For internal use only.
@ -1118,7 +1118,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_contract_expert
! **************************************************************************************************
!> \brief align tensor index with data
@ -1142,7 +1142,7 @@ CONTAINS
notcontract_out = align(notcontract_in)
indp_out(align) = indp_in
END SUBROUTINE
END SUBROUTINE align_tensor
! **************************************************************************************************
!> \brief Prepare tensor for contraction: redistribute to a 2d format which can be contracted by
@ -1377,7 +1377,7 @@ CONTAINS
IF (new1 .AND. PRESENT(move_data_1)) move_data_1 = .TRUE.
IF (new2 .AND. PRESENT(move_data_2)) move_data_2 = .TRUE.
END SUBROUTINE
END SUBROUTINE reshape_mm_compatible
! **************************************************************************************************
!> \brief Prepare tensor for contraction: redistribute to a 2d format which can be contracted by
@ -1461,7 +1461,7 @@ CONTAINS
END IF
END IF
END SUBROUTINE
END SUBROUTINE reshape_mm_small
! **************************************************************************************************
!> \brief update contraction storage that keeps track of process grids during a batched contraction
@ -1508,7 +1508,7 @@ CONTAINS
change_criterion = MAX(REAL(nsplit, dp)/storage%nsplit_avg, REAL(storage%nsplit_avg, dp)/nsplit)
IF (change_criterion > default_nsplit_accept_ratio) do_change_pgrid(2) = .TRUE.
END FUNCTION
END FUNCTION update_contraction_storage
! **************************************************************************************************
!> \brief Check if 2d index is compatible with tensor index
@ -1530,7 +1530,7 @@ CONTAINS
compat_map = 2
END IF
END FUNCTION
END FUNCTION compat_map
! **************************************************************************************************
!> \brief
@ -1543,7 +1543,7 @@ CONTAINS
CALL sort(ind_ref, SIZE(ind_ref), sort_indices)
ind_dep(:) = ind_dep(sort_indices)
END SUBROUTINE
END SUBROUTINE index_linked_sort
! **************************************************************************************************
!> \brief
@ -1563,7 +1563,7 @@ CONTAINS
ALLOCATE (opt_pgrid%tas_split_info, SOURCE=tas_split_info)
CALL dbt_tas_info_hold(opt_pgrid%tas_split_info)
END FUNCTION
END FUNCTION opt_pgrid
! **************************************************************************************************
!> \brief Copy tensor to tensor with modified index mapping
@ -1667,7 +1667,7 @@ CONTAINS
CALL dbt_distribution_destroy(dist)
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_remap
! **************************************************************************************************
!> \brief Align index with data
@ -1694,7 +1694,7 @@ CONTAINS
IF (PRESENT(order)) order = order_prv
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_align_index
! **************************************************************************************************
!> \brief Create new tensor by reordering index, data is copied exactly (shallow copy)
@ -1749,7 +1749,7 @@ CONTAINS
END IF
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_permute_index
! **************************************************************************************************
!> \brief Map contraction bounds to bounds referring to tensor indices
@ -1811,7 +1811,7 @@ CONTAINS
IF (PRESENT(do_crop_1)) do_crop_1 = do_crop(1)
IF (PRESENT(do_crop_2)) do_crop_2 = do_crop(2)
END SUBROUTINE
END SUBROUTINE dbt_map_bounds_to_tensors
! **************************************************************************************************
!> \brief print tensor contraction indices in a human readable way
@ -1886,7 +1886,7 @@ CONTAINS
WRITE (unit_nr_prv, '(A)') ")"
END IF
END SUBROUTINE
END SUBROUTINE dbt_print_contraction_index
! **************************************************************************************************
!> \brief Initialize batched contraction for this tensor.
@ -1969,7 +1969,7 @@ CONTAINS
END IF
#:endfor
END SUBROUTINE
END SUBROUTINE dbt_batched_contract_init
! **************************************************************************************************
!> \brief finalize batched contraction. This performs all communication that has been postponed in
@ -2009,7 +2009,7 @@ CONTAINS
CALL tensor%pgrid%mp_comm_2d%sync()
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_batched_contract_finalize
! **************************************************************************************************
!> \brief change the process grid of a tensor
@ -2120,7 +2120,7 @@ CONTAINS
IF (PRESENT(pgrid_changed)) pgrid_changed = .TRUE.
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_change_pgrid
! **************************************************************************************************
!> \brief map tensor to a new 2d process grid for the matrix representation.
@ -2175,6 +2175,6 @@ CONTAINS
END IF
CALL dbt_pgrid_destroy(pgrid)
END SUBROUTINE
END SUBROUTINE dbt_change_pgrid_2d
END MODULE
END MODULE dbt_methods

2
src/dbt/dbt_reshape_ops.F
View file

@ -42,7 +42,7 @@ MODULE dbt_reshape_ops
TYPE block_buffer_type
INTEGER, DIMENSION(:, :), ALLOCATABLE :: blocks
REAL(dp), DIMENSION(:), ALLOCATABLE :: data
END TYPE
END TYPE block_buffer_type
CONTAINS

30
src/dbt/dbt_test.F
View file

@ -53,7 +53,7 @@ MODULE dbt_test
#:for ndim in ndims
MODULE PROCEDURE dist_sparse_tensor_to_repl_dense_${ndim}$d_array
#:endfor
END INTERFACE
END INTERFACE dist_sparse_tensor_to_repl_dense_array
INTEGER, SAVE :: randmat_counter = 0
INTEGER, PARAMETER, PRIVATE :: rand_seed_init = 12341313
@ -104,7 +104,7 @@ CONTAINS
!$OMP END PARALLEL
CALL dbt_destroy(tensor2_tmp)
END FUNCTION
END FUNCTION dbt_equal
! **************************************************************************************************
!> \brief check if two blocks are equal
@ -116,7 +116,7 @@ CONTAINS
blocks_equal = MAXVAL(ABS(block1%blk - block2%blk)) < 1.0E-12_dp
END FUNCTION
END FUNCTION blocks_equal
! **************************************************************************************************
!> \brief Compute factorial
@ -127,7 +127,7 @@ CONTAINS
INTEGER :: k
INTEGER :: factorial
factorial = PRODUCT([(k, k=1, n)])
END FUNCTION
END FUNCTION factorial
! **************************************************************************************************
!> \brief Compute all permutations p of (1, 2, ..., n)
@ -160,8 +160,8 @@ CONTAINS
pp(j) = t
END DO
END IF
END SUBROUTINE
END SUBROUTINE
END SUBROUTINE perm
END SUBROUTINE permute
! **************************************************************************************************
!> \brief Test equivalence of all tensor formats, using a random distribution.
@ -356,7 +356,7 @@ CONTAINS
END DO
END DO
CALL dbt_pgrid_destroy(comm_nd)
END SUBROUTINE
END SUBROUTINE dbt_test_formats
! **************************************************************************************************
!> \brief Allocate and fill test tensor - entries are enumerated by their index s.t. they only depend
@ -473,7 +473,7 @@ CONTAINS
CALL dbt_iterator_stop(iterator)
!$OMP END PARALLEL
END SUBROUTINE
END SUBROUTINE dbt_setup_test_tensor
! **************************************************************************************************
!> \brief Enumerate tensor entries in block
@ -510,7 +510,7 @@ CONTAINS
END IF
#:endfor
END SUBROUTINE
END SUBROUTINE enumerate_block_elements
#:for ndim in ndims
! **************************************************************************************************
@ -556,7 +556,7 @@ CONTAINS
!$OMP END PARALLEL
CALL tensor%pgrid%mp_comm_2d%sum(array)
END SUBROUTINE
END SUBROUTINE dist_sparse_tensor_to_repl_dense_${ndim}$d_array
#:endfor
! **************************************************************************************************
@ -773,7 +773,7 @@ CONTAINS
IF (io_unit > 0) WRITE (io_unit, *) 'Test passed!', eql_diff
END IF
END SUBROUTINE
END SUBROUTINE dbt_contract_test
! **************************************************************************************************
!> \brief mapped sizes in 2d
@ -784,7 +784,7 @@ CONTAINS
INTEGER, DIMENSION(2) :: sizes_2d
sizes_2d(1) = PRODUCT(nd_sizes(map1))
sizes_2d(2) = PRODUCT(nd_sizes(map2))
END FUNCTION
END FUNCTION sizes_2d
! **************************************************************************************************
!> \brief checksum of a tensor consistent with block_checksum
@ -794,7 +794,7 @@ CONTAINS
TYPE(dbt_type), INTENT(IN) :: tensor
REAL(KIND=dp) :: dbt_checksum
dbt_checksum = dbt_tas_checksum(tensor%matrix_rep)
END FUNCTION
END FUNCTION dbt_checksum
! **************************************************************************************************
!> \brief Reset the seed used for generating random matrices to default value
@ -802,6 +802,6 @@ CONTAINS
! **************************************************************************************************
SUBROUTINE dbt_reset_randmat_seed()
randmat_counter = rand_seed_init
END SUBROUTINE
END SUBROUTINE dbt_reset_randmat_seed
END MODULE
END MODULE dbt_test

116
src/dbt/dbt_types.F
View file

@ -100,14 +100,14 @@ MODULE dbt_types
TYPE(mp_cart_type) :: mp_comm_2d
TYPE(dbt_tas_split_info), ALLOCATABLE :: tas_split_info
INTEGER :: nproc = -1
END TYPE
END TYPE dbt_pgrid_type
TYPE dbt_contraction_storage
REAL(dp) :: nsplit_avg = 0.0_dp
INTEGER :: ibatch = -1
TYPE(array_list) :: batch_ranges
LOGICAL :: static = .FALSE.
END TYPE
END TYPE dbt_contraction_storage
TYPE dbt_type
TYPE(dbt_tas_type), POINTER :: matrix_rep => NULL()
@ -134,7 +134,7 @@ MODULE dbt_types
TYPE(array_list) :: nd_dist
! lightweight reference counting for communicators:
INTEGER, POINTER :: refcount => NULL()
END TYPE
END TYPE dbt_distribution_type
! **************************************************************************************************
!> \brief tas matrix distribution function object for one matrix index
@ -151,7 +151,7 @@ MODULE dbt_types
CONTAINS
PROCEDURE :: dist => tas_dist_t
PROCEDURE :: rowcols => tas_rowcols_t
END TYPE
END TYPE dbt_tas_dist_t
! **************************************************************************************************
!> \brief block size object for one matrix index
@ -163,21 +163,21 @@ MODULE dbt_types
TYPE(array_list) :: blk_size
CONTAINS
PROCEDURE :: data => tas_blk_size_t
END TYPE
END TYPE dbt_tas_blk_size_t
INTERFACE dbt_create
MODULE PROCEDURE dbt_create_new
MODULE PROCEDURE dbt_create_template
MODULE PROCEDURE dbt_create_matrix
END INTERFACE
END INTERFACE dbt_create
INTERFACE dbt_tas_dist_t
MODULE PROCEDURE new_dbt_tas_dist_t
END INTERFACE
END INTERFACE dbt_tas_dist_t
INTERFACE dbt_tas_blk_size_t
MODULE PROCEDURE new_dbt_tas_blk_size_t
END INTERFACE
END INTERFACE dbt_tas_blk_size_t
CONTAINS
@ -229,7 +229,7 @@ CONTAINS
new_dbt_tas_dist_t%nd_dist = array_sublist(nd_dist, index_map)
new_dbt_tas_dist_t%nprowcol = grid_dims(which_dim)
new_dbt_tas_dist_t%nmrowcol = matrix_dims(which_dim)
END FUNCTION
END FUNCTION new_dbt_tas_dist_t
! **************************************************************************************************
!> \author Patrick Seewald
@ -244,7 +244,7 @@ CONTAINS
ind_blk(:SIZE(t%dims)) = split_tensor_index(rowcol, t%dims)
dist_blk(:SIZE(t%dims)) = get_array_elements(t%nd_dist, ind_blk(:SIZE(t%dims)))
tas_dist_t = combine_pgrid_index(dist_blk(:SIZE(t%dims)), t%dims_grid)
END FUNCTION
END FUNCTION tas_dist_t
! **************************************************************************************************
!> \author Patrick Seewald
@ -310,7 +310,7 @@ CONTAINS
END IF
#:endfor
END FUNCTION
END FUNCTION tas_rowcols_t
! **************************************************************************************************
!> \brief Create block size object for one matrix dimension
@ -351,7 +351,7 @@ CONTAINS
new_dbt_tas_blk_size_t%nfullrowcol = PRODUCT(INT(sum_of_arrays(new_dbt_tas_blk_size_t%blk_size), &
KIND=int_8))
END FUNCTION
END FUNCTION new_dbt_tas_blk_size_t
! **************************************************************************************************
!> \author Patrick Seewald
@ -367,7 +367,7 @@ CONTAINS
blk_size(:) = get_array_elements(t%blk_size, ind_blk)
tas_blk_size_t = PRODUCT(blk_size)
END FUNCTION
END FUNCTION tas_blk_size_t
! **************************************************************************************************
!> \brief load balancing criterion whether to accept process grid dimension based on total number of
@ -394,7 +394,7 @@ CONTAINS
END IF
END IF
END FUNCTION
END FUNCTION accept_pdims_loadbalancing
! **************************************************************************************************
!> \brief Create process grid dimensions corresponding to one dimension of the matrix representation
@ -474,7 +474,7 @@ CONTAINS
dims(sort_indices) = dims
END SUBROUTINE
END SUBROUTINE dbt_mp_dims_create
! **************************************************************************************************
!> \brief Create an n-dimensional process grid.
@ -541,7 +541,7 @@ CONTAINS
pgrid%nproc = nproc
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_pgrid_create_expert
! **************************************************************************************************
!> \brief Create a default nd process topology that is consistent with a given 2d topology.
@ -635,7 +635,7 @@ CONTAINS
CALL timestop(handle)
END FUNCTION
END FUNCTION dbt_nd_mp_comm
! **************************************************************************************************
!> \brief Release the MPI communicator.
@ -670,7 +670,7 @@ CONTAINS
CALL dbt_tas_info_hold(pgrid_out%tas_split_info)
END IF
END IF
END SUBROUTINE
END SUBROUTINE dbt_pgrid_remap
! **************************************************************************************************
!> \brief as mp_environ but for special pgrid type
@ -685,7 +685,7 @@ CONTAINS
task_coor_2d = pgrid%mp_comm_2d%mepos_cart
CALL dbt_get_mapping_info(pgrid%nd_index_grid, dims_nd=dims)
task_coor = get_nd_indices_pgrid(pgrid%nd_index_grid, task_coor_2d)
END SUBROUTINE
END SUBROUTINE mp_environ_pgrid
! **************************************************************************************************
!> \brief Create a tensor distribution.
@ -775,7 +775,7 @@ CONTAINS
dist%refcount = 1
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_distribution_new_expert
! **************************************************************************************************
!> \brief Create a tensor distribution.
@ -795,7 +795,7 @@ CONTAINS
CALL dbt_distribution_new_expert(dist, pgrid, map1_2d, map2_2d, ${varlist("nd_dist")}$)
END SUBROUTINE
END SUBROUTINE dbt_distribution_new
! **************************************************************************************************
!> \brief destroy process grid
@ -817,7 +817,7 @@ CONTAINS
CALL dbt_tas_release_info(pgrid%tas_split_info)
DEALLOCATE (pgrid%tas_split_info)
END IF
END SUBROUTINE
END SUBROUTINE dbt_pgrid_destroy
! **************************************************************************************************
!> \brief Destroy tensor distribution
@ -854,7 +854,7 @@ CONTAINS
END IF
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_distribution_destroy
! **************************************************************************************************
!> \brief reference counting for distribution
@ -870,7 +870,7 @@ CONTAINS
END IF
ref => dist%refcount
ref = ref + 1
END SUBROUTINE
END SUBROUTINE dbt_distribution_hold
! **************************************************************************************************
!> \brief get distribution from tensor
@ -885,7 +885,7 @@ CONTAINS
dbt_distribution%pgrid = tensor%pgrid
dbt_distribution%nd_dist = tensor%nd_dist
dbt_distribution%refcount => dbt_distribution%refcount
END FUNCTION
END FUNCTION dbt_distribution
! **************************************************************************************************
!> \author Patrick Seewald
@ -903,7 +903,7 @@ CONTAINS
CALL dbt_distribution_new_expert(dist_out, dist_in%pgrid, map1_2d, map2_2d, ${varlist("dist", nmax=ndim)}$)
END IF
#:endfor
END SUBROUTINE
END SUBROUTINE dbt_distribution_remap
! **************************************************************************************************
!> \brief create a tensor.
@ -1020,7 +1020,7 @@ CONTAINS
tensor%valid = .TRUE.
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_create_new
! **************************************************************************************************
!> \brief reference counting for tensors
@ -1037,7 +1037,7 @@ CONTAINS
ref => tensor%refcount
ref = ref + 1
END SUBROUTINE
END SUBROUTINE dbt_hold
! **************************************************************************************************
!> \brief how many tensor dimensions are mapped to matrix row
@ -1049,7 +1049,7 @@ CONTAINS
ndims_matrix_row = ndims_mapping_row(tensor%nd_index_blk)
END FUNCTION
END FUNCTION ndims_matrix_row
! **************************************************************************************************
!> \brief how many tensor dimensions are mapped to matrix column
@ -1060,7 +1060,7 @@ CONTAINS
INTEGER(int_8) :: ndims_matrix_column
ndims_matrix_column = ndims_mapping_column(tensor%nd_index_blk)
END FUNCTION
END FUNCTION ndims_matrix_column
! **************************************************************************************************
!> \brief tensor rank
@ -1071,7 +1071,7 @@ CONTAINS
INTEGER :: ndims_tensor
ndims_tensor = tensor%nd_index%ndim_nd
END FUNCTION
END FUNCTION ndims_tensor
! **************************************************************************************************
!> \brief tensor dimensions
@ -1084,7 +1084,7 @@ CONTAINS
CPASSERT(tensor%valid)
dims = tensor%nd_index%dims_nd
END SUBROUTINE
END SUBROUTINE dims_tensor
! **************************************************************************************************
!> \brief create a tensor from template
@ -1170,7 +1170,7 @@ CONTAINS
END IF
END IF
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_create_template
! **************************************************************************************************
!> \brief Create 2-rank tensor from matrix.
@ -1230,7 +1230,7 @@ CONTAINS
CALL dbt_distribution_destroy(dist)
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_create_matrix
! **************************************************************************************************
!> \brief Destroy a tensor
@ -1286,7 +1286,7 @@ CONTAINS
tensor%valid = .FALSE.
tensor%name = ""
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_destroy
! **************************************************************************************************
!> \brief tensor block dimensions
@ -1299,7 +1299,7 @@ CONTAINS
CPASSERT(tensor%valid)
dims = tensor%nd_index_blk%dims_nd
END SUBROUTINE
END SUBROUTINE blk_dims_tensor
! **************************************************************************************************
!> \brief Size of tensor block
@ -1313,7 +1313,7 @@ CONTAINS
INTENT(OUT) :: blk_size
blk_size(:) = get_array_elements(tensor%blk_sizes, ind)
END SUBROUTINE
END SUBROUTINE dbt_blk_sizes
! **************************************************************************************************
!> \brief offset of tensor block
@ -1330,7 +1330,7 @@ CONTAINS
CPASSERT(tensor%valid)
blk_offset(:) = get_array_elements(tensor%blk_offsets, ind)
END SUBROUTINE
END SUBROUTINE dbt_blk_offsets
! **************************************************************************************************
!> \brief Generalization of block_get_stored_coordinates for tensors.
@ -1346,7 +1346,7 @@ CONTAINS
ind_2d(:) = get_2d_indices_tensor(tensor%nd_index_blk, ind_nd)
CALL dbt_tas_get_stored_coordinates(tensor%matrix_rep, ind_2d(1), ind_2d(2), processor)
END SUBROUTINE
END SUBROUTINE dbt_get_stored_coordinates
! **************************************************************************************************
!> \author Patrick Seewald
@ -1368,7 +1368,7 @@ CONTAINS
CALL dbt_pgrid_create_expert(mp_comm, dims, pgrid, map1_2d, map2_2d, tensor_dims)
END SUBROUTINE
END SUBROUTINE dbt_pgrid_create
! **************************************************************************************************
!> \brief freeze current split factor such that it is never changed during contraction
@ -1377,7 +1377,7 @@ CONTAINS
SUBROUTINE dbt_pgrid_set_strict_split(pgrid)
TYPE(dbt_pgrid_type), INTENT(INOUT) :: pgrid
IF (ALLOCATED(pgrid%tas_split_info)) CALL dbt_tas_set_strict_split(pgrid%tas_split_info)
END SUBROUTINE
END SUBROUTINE dbt_pgrid_set_strict_split
! **************************************************************************************************
!> \brief change dimensions of an existing process grid.
@ -1408,7 +1408,7 @@ CONTAINS
END IF
CALL dbt_pgrid_destroy(pgrid)
pgrid = pgrid_tmp
END SUBROUTINE
END SUBROUTINE dbt_pgrid_change_dims
! **************************************************************************************************
!> \brief As block_filter
@ -1420,7 +1420,7 @@ CONTAINS
CALL dbt_tas_filter(tensor%matrix_rep, eps)
END SUBROUTINE
END SUBROUTINE dbt_filter
! **************************************************************************************************
!> \brief local number of blocks along dimension idim
@ -1437,7 +1437,7 @@ CONTAINS
dbt_nblks_local = tensor%nblks_local(idim)
END IF
END FUNCTION
END FUNCTION dbt_nblks_local
! **************************************************************************************************
!> \brief total numbers of blocks along dimension idim
@ -1453,7 +1453,7 @@ CONTAINS
ELSE
dbt_nblks_total = tensor%nd_index_blk%dims_nd(idim)
END IF
END FUNCTION
END FUNCTION dbt_nblks_total
! **************************************************************************************************
!> \brief As block_get_info but for tensors
@ -1529,7 +1529,7 @@ CONTAINS
IF (PRESENT(distribution)) distribution = dbt_distribution(tensor)
IF (PRESENT(name)) name = tensor%name
END SUBROUTINE
END SUBROUTINE dbt_get_info
! **************************************************************************************************
!> \brief As block_get_num_blocks: get number of local blocks
@ -1539,7 +1539,7 @@ CONTAINS
TYPE(dbt_type), INTENT(IN) :: tensor
INTEGER :: num_blocks
num_blocks = dbt_tas_get_num_blocks(tensor%matrix_rep)
END FUNCTION
END FUNCTION dbt_get_num_blocks
! **************************************************************************************************
!> \brief Get total number of blocks
@ -1549,7 +1549,7 @@ CONTAINS
TYPE(dbt_type), INTENT(IN) :: tensor
INTEGER(KIND=int_8) :: num_blocks
num_blocks = dbt_tas_get_num_blocks_total(tensor%matrix_rep)
END FUNCTION
END FUNCTION dbt_get_num_blocks_total
! **************************************************************************************************
!> \brief Clear tensor (s.t. it does not contain any blocks)
@ -1559,7 +1559,7 @@ CONTAINS
TYPE(dbt_type), INTENT(INOUT) :: tensor
CALL dbt_tas_clear(tensor%matrix_rep)
END SUBROUTINE
END SUBROUTINE dbt_clear
! **************************************************************************************************
!> \brief Finalize tensor, as block_finalize. This should be taken care of internally in DBT
@ -1569,7 +1569,7 @@ CONTAINS
SUBROUTINE dbt_finalize(tensor)
TYPE(dbt_type), INTENT(INOUT) :: tensor
CALL dbt_tas_finalize(tensor%matrix_rep)
END SUBROUTINE
END SUBROUTINE dbt_finalize
! **************************************************************************************************
!> \brief as block_scale
@ -1579,7 +1579,7 @@ CONTAINS
TYPE(dbt_type), INTENT(INOUT) :: tensor
REAL(dp), INTENT(IN) :: alpha
CALL dbm_scale(tensor%matrix_rep%matrix, alpha)
END SUBROUTINE
END SUBROUTINE dbt_scale
! **************************************************************************************************
!> \author Patrick Seewald
@ -1588,7 +1588,7 @@ CONTAINS
TYPE(dbt_type), INTENT(IN) :: tensor
INTEGER :: dbt_get_nze
dbt_get_nze = dbt_tas_get_nze(tensor%matrix_rep)
END FUNCTION
END FUNCTION dbt_get_nze
! **************************************************************************************************
!> \author Patrick Seewald
@ -1597,7 +1597,7 @@ CONTAINS
TYPE(dbt_type), INTENT(IN) :: tensor
INTEGER(KIND=int_8) :: dbt_get_nze_total
dbt_get_nze_total = dbt_tas_get_nze_total(tensor%matrix_rep)
END FUNCTION
END FUNCTION dbt_get_nze_total
! **************************************************************************************************
!> \brief block size of block with index ind along dimension idim
@ -1617,7 +1617,7 @@ CONTAINS
blk_size(:) = get_array_elements(tensor%blk_sizes, ind)
dbt_blk_size = blk_size(idim)
END IF
END FUNCTION
END FUNCTION dbt_blk_size
! **************************************************************************************************
!> \brief returns an estimate of maximum number of local blocks in tensor
@ -1642,7 +1642,7 @@ CONTAINS
blk_count = INT(blk_count_total/nproc*max_load_imbalance)
END FUNCTION
END FUNCTION dbt_max_nblks_local
! **************************************************************************************************
!> \brief get a load-balanced and randomized distribution along one tensor dimension
@ -1659,7 +1659,7 @@ CONTAINS
INTEGER, DIMENSION(nblk), INTENT(OUT) :: dist
CALL dbt_tas_default_distvec(nblk, nproc, blk_size, dist)
END SUBROUTINE
END SUBROUTINE dbt_default_distvec
! **************************************************************************************************
!> \author Patrick Seewald
@ -1684,6 +1684,6 @@ CONTAINS
IF (ALLOCATED(tensor_out%contraction_storage)) DEALLOCATE (tensor_out%contraction_storage)
IF (ALLOCATED(tensor_storage_tmp)) CALL move_alloc(tensor_storage_tmp, tensor_out%contraction_storage)
END SUBROUTINE
END SUBROUTINE dbt_copy_contraction_storage
END MODULE
END MODULE dbt_types

2
src/dbt/dbt_unittest.F
View file

@ -790,4 +790,4 @@ PROGRAM dbt_unittest
! finalize mpi
CALL mp_world_finalize()
END PROGRAM
END PROGRAM dbt_unittest

76
src/dbt/tas/dbt_tas_base.F
View file

@ -190,7 +190,7 @@ CONTAINS
matrix%valid = .TRUE.
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_tas_create_new
! **************************************************************************************************
!> \brief Create matrix from template
@ -222,7 +222,7 @@ CONTAINS
matrix%nfullcols = matrix_in%nfullcols
matrix%valid = .TRUE.
END SUBROUTINE
END SUBROUTINE dbt_tas_create_template
! **************************************************************************************************
!> \brief ...
@ -237,7 +237,7 @@ CONTAINS
DEALLOCATE (matrix%row_blk_size)
DEALLOCATE (matrix%col_blk_size)
matrix%valid = .FALSE.
END SUBROUTINE
END SUBROUTINE dbt_tas_destroy
! **************************************************************************************************
!> \brief Copy matrix_a to matrix_b
@ -280,7 +280,7 @@ CONTAINS
!$OMP END PARALLEL
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_tas_copy
! **************************************************************************************************
!> \brief Make sure that matrix_out has same blocks reserved as matrix_in.
@ -316,7 +316,7 @@ CONTAINS
!$OMP END PARALLEL
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_tas_reserve_blocks_template
! **************************************************************************************************
!> \brief ...
@ -327,7 +327,7 @@ CONTAINS
TYPE(dbt_tas_type), INTENT(INOUT) :: matrix
CALL dbm_finalize(matrix%matrix)
END SUBROUTINE
END SUBROUTINE dbt_tas_finalize
! **************************************************************************************************
!> \brief create new distribution.
@ -422,7 +422,7 @@ CONTAINS
!IF(PRESENT(strict_split)) dist%strict_split = strict_split
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_tas_distribution_new
! **************************************************************************************************
!> \brief ...
@ -448,7 +448,7 @@ CONTAINS
END IF
CALL dbt_tas_release_info(dist%info)
CALL dbm_distribution_release(dist%dbm_dist)
END SUBROUTINE
END SUBROUTINE dbt_tas_distribution_destroy
! **************************************************************************************************
!> \brief As dbt_get_stored_coordinates
@ -473,7 +473,7 @@ CONTAINS
! workaround for inefficient mpi_cart_rank
processor = pcoord(1)*info%pdims(2) + pcoord(2)
END SUBROUTINE
END SUBROUTINE dbt_tas_get_stored_coordinates
! **************************************************************************************************
!> \brief Get all processors for a given row/col combination if matrix is replicated on each process
@ -511,7 +511,7 @@ CONTAINS
pcoord(2) = matrix%dist%col_dist%dist(col_s)
END SELECT
END DO
END SUBROUTINE
END SUBROUTINE dbt_repl_get_stored_coordinates
! **************************************************************************************************
!> \brief Convert a tall-and-skinny matrix into a normal DBM matrix.
@ -595,7 +595,7 @@ CONTAINS
CALL dbm_finalize(matrix_dbm)
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_tas_convert_to_dbm
! **************************************************************************************************
!> \brief Converts a DBM matrix into the tall-and-skinny matrix type.
@ -658,7 +658,7 @@ CONTAINS
CALL dbt_tas_finalize(matrix_rect)
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_tas_convert_to_tas
! **************************************************************************************************
!> \brief As dbm_iterator_start
@ -673,7 +673,7 @@ CONTAINS
CALL dbm_iterator_start(iter%iter, matrix_in%matrix)
iter%dist => matrix_in%dist
END SUBROUTINE
END SUBROUTINE dbt_tas_iterator_start
! **************************************************************************************************
!> \brief As dbm_iterator_num_blocks
@ -686,7 +686,7 @@ CONTAINS
INTEGER :: dbt_tas_iterator_num_blocks
dbt_tas_iterator_num_blocks = dbm_iterator_num_blocks(iter%iter)
END FUNCTION
END FUNCTION dbt_tas_iterator_num_blocks
! **************************************************************************************************
!> \brief As dbm_iterator_blocks_left
@ -699,7 +699,7 @@ CONTAINS
LOGICAL :: dbt_tas_iterator_blocks_left
dbt_tas_iterator_blocks_left = dbm_iterator_blocks_left(iter%iter)
END FUNCTION
END FUNCTION dbt_tas_iterator_blocks_left
! **************************************************************************************************
!> \brief As dbm_iterator_stop
@ -710,7 +710,7 @@ CONTAINS
TYPE(dbt_tas_iterator), INTENT(INOUT) :: iter
CALL dbm_iterator_stop(iter%iter)
END SUBROUTINE
END SUBROUTINE dbt_tas_iterator_stop
! **************************************************************************************************
!> \brief As dbm_iterator_next_block
@ -734,7 +734,7 @@ CONTAINS
CALL dbt_index_local_to_global(iterator%dist%info, iterator%dist, row_group=row_group, column_group=column_group, &
row=row, column=column)
END SUBROUTINE
END SUBROUTINE dbt_tas_iterator_next_block_index
! **************************************************************************************************
!> \brief As dbm_reserve_blocks
@ -767,7 +767,7 @@ CONTAINS
CALL dbm_reserve_blocks(matrix%matrix, rows_group, columns_group)
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_tas_reserve_blocks_index
! **************************************************************************************************
!> \brief Copy a distribution
@ -795,7 +795,7 @@ CONTAINS
END IF
dist_out = dist_in
END SUBROUTINE
END SUBROUTINE dbt_tas_copy_distribution
! **************************************************************************************************
!> \brief Get block size for a given row & column
@ -813,7 +813,7 @@ CONTAINS
row_size = matrix%row_blk_size%data(row)
col_size = matrix%col_blk_size%data(col)
END SUBROUTINE
END SUBROUTINE dbt_tas_blk_sizes
! **************************************************************************************************
!> \brief get info on mpi grid splitting
@ -826,7 +826,7 @@ CONTAINS
TYPE(dbt_tas_split_info), POINTER :: dbt_tas_info
dbt_tas_info => matrix%dist%info
END FUNCTION
END FUNCTION dbt_tas_info
! **************************************************************************************************
!> \brief ...
@ -839,7 +839,7 @@ CONTAINS
INTEGER(KIND=int_8) :: nblkrows_total
nblkrows_total = matrix%nblkrows
END FUNCTION
END FUNCTION dbt_tas_nblkrows_total
! **************************************************************************************************
!> \brief ...
@ -852,7 +852,7 @@ CONTAINS
INTEGER(KIND=int_8) :: nfullrows_total
nfullrows_total = matrix%nfullrows
END FUNCTION
END FUNCTION dbt_tas_nfullrows_total
! **************************************************************************************************
!> \brief ...
@ -865,7 +865,7 @@ CONTAINS
INTEGER(KIND=int_8) :: nblkcols_total
nblkcols_total = matrix%nblkcols
END FUNCTION
END FUNCTION dbt_tas_nblkcols_total
! **************************************************************************************************
!> \brief ...
@ -878,7 +878,7 @@ CONTAINS
INTEGER(KIND=int_8) :: nfullcols_total
nfullcols_total = matrix%nfullcols
END FUNCTION
END FUNCTION dbt_tas_nfullcols_total
! **************************************************************************************************
!> \brief ...
@ -891,7 +891,7 @@ CONTAINS
INTEGER :: nblkcols_local
nblkcols_local = SIZE(dbm_get_col_block_sizes(matrix%matrix))
END FUNCTION
END FUNCTION dbt_tas_nblkcols_local
! **************************************************************************************************
!> \brief ...
@ -904,7 +904,7 @@ CONTAINS
INTEGER :: nblkrows_local
nblkrows_local = SIZE(dbm_get_row_block_sizes(matrix%matrix))
END FUNCTION
END FUNCTION dbt_tas_nblkrows_local
! **************************************************************************************************
!> \brief As dbt_get_num_blocks: get number of local blocks
@ -917,7 +917,7 @@ CONTAINS
INTEGER :: num_blocks
num_blocks = dbm_get_num_blocks(matrix%matrix)
END FUNCTION
END FUNCTION dbt_tas_get_num_blocks
! **************************************************************************************************
!> \brief get total number of blocks
@ -935,7 +935,7 @@ CONTAINS
num_blocks = dbt_tas_get_num_blocks(matrix)
CALL info%mp_comm%sum(num_blocks)
END FUNCTION
END FUNCTION dbt_tas_get_num_blocks_total
! **************************************************************************************************
!> \brief As dbt_get_nze: get number of local non-zero elements
@ -949,7 +949,7 @@ CONTAINS
dbt_tas_get_nze = dbm_get_nze(matrix%matrix)
END FUNCTION
END FUNCTION dbt_tas_get_nze
! **************************************************************************************************
!> \brief Get total number of non-zero elements
@ -966,7 +966,7 @@ CONTAINS
dbt_tas_get_nze_total = dbt_tas_get_nze(matrix)
info = dbt_tas_info(matrix)
CALL info%mp_comm%sum(dbt_tas_get_nze_total)
END FUNCTION
END FUNCTION dbt_tas_get_nze_total
! **************************************************************************************************
!> \brief Clear matrix (erase all data)
@ -977,7 +977,7 @@ CONTAINS
TYPE(dbt_tas_type), INTENT(INOUT) :: matrix
CALL dbm_clear(matrix%matrix)
END SUBROUTINE
END SUBROUTINE dbt_tas_clear
! **************************************************************************************************
!> \brief ...
@ -1043,7 +1043,7 @@ CONTAINS
IF (PRESENT(col_blk_size)) ALLOCATE (col_blk_size, SOURCE=matrix%col_blk_size)
IF (PRESENT(distribution)) distribution = matrix%dist
END SUBROUTINE
END SUBROUTINE dbt_tas_get_info
! **************************************************************************************************
!> \brief As dbm_iterator_next_block
@ -1069,7 +1069,7 @@ CONTAINS
CALL dbt_index_local_to_global(iterator%dist%info, iterator%dist, row_group=row_group, column_group=column_group, &
row=row, column=column)
END SUBROUTINE
END SUBROUTINE dbt_tas_iterator_next_block_d
! **************************************************************************************************
!> \brief As dbm_put_block
@ -1093,7 +1093,7 @@ CONTAINS
CALL dbm_put_block(matrix%matrix, row_group, col_group, block, summation=summation)
END SUBROUTINE
END SUBROUTINE dbt_tas_put_block
! **************************************************************************************************
!> \brief As dbm_get_block_p
@ -1119,7 +1119,7 @@ CONTAINS
CALL dbm_get_block_p(matrix%matrix, row_group, col_group, block, &
row_size=row_size, col_size=col_size)
END SUBROUTINE
END SUBROUTINE dbt_tas_get_block_p
! **************************************************************************************************
!> \brief As dbm_filter
@ -1133,6 +1133,6 @@ CONTAINS
CALL dbm_filter(matrix%matrix, eps)
END SUBROUTINE
END SUBROUTINE dbt_tas_filter
END MODULE
END MODULE dbt_tas_base

60
src/dbt/tas/dbt_tas_global.F
View file

@ -50,7 +50,7 @@ MODULE dbt_tas_global
CONTAINS
PROCEDURE(rowcol_dist), deferred :: dist
PROCEDURE(dist_rowcols), deferred :: rowcols
END TYPE
END TYPE dbt_tas_distribution
! **************************************************************************************************
!> \brief type for cyclic (round robin) distribution:
@ -62,7 +62,7 @@ MODULE dbt_tas_global
CONTAINS
PROCEDURE :: dist => cyclic_dist
PROCEDURE :: rowcols => cyclic_rowcols
END TYPE
END TYPE dbt_tas_dist_cyclic
! **************************************************************************************************
!> \brief type for arbitrary distributions
@ -74,7 +74,7 @@ MODULE dbt_tas_global
CONTAINS
PROCEDURE :: dist => arb_dist
PROCEDURE :: rowcols => arb_rowcols
END TYPE
END TYPE dbt_tas_dist_arb
! **************************************************************************************************
!> \brief type for replicated distribution
@ -89,7 +89,7 @@ MODULE dbt_tas_global
CONTAINS
PROCEDURE :: dist => repl_dist
PROCEDURE :: rowcols => repl_rowcols
END TYPE
END TYPE dbt_tas_dist_repl
! **************************************************************************************************
!> \brief abstract type for integer data (e.g. block sizes) along one dimension
@ -102,7 +102,7 @@ MODULE dbt_tas_global
INTEGER(KIND=int_8) :: nfullrowcol = -1
CONTAINS
PROCEDURE(rowcol_data), deferred :: DATA
END TYPE
END TYPE dbt_tas_rowcol_data
! **************************************************************************************************
!> \brief type for arbitrary block sizes
@ -113,7 +113,7 @@ MODULE dbt_tas_global
INTEGER, DIMENSION(:), ALLOCATABLE :: blk_size_vec
CONTAINS
PROCEDURE :: DATA => blk_size_arb
END TYPE
END TYPE dbt_tas_blk_size_arb
! **************************************************************************************************
!> \brief type for replicated block sizes
@ -125,7 +125,7 @@ MODULE dbt_tas_global
INTEGER :: nmrowcol_local = -1
CONTAINS
PROCEDURE :: DATA => blk_size_repl
END TYPE
END TYPE dbt_tas_blk_size_repl
! **************************************************************************************************
!> \brief type for blocks of size one
@ -134,7 +134,7 @@ MODULE dbt_tas_global
TYPE, EXTENDS(dbt_tas_rowcol_data) :: dbt_tas_blk_size_one
CONTAINS
PROCEDURE :: DATA => blk_size_one
END TYPE
END TYPE dbt_tas_blk_size_one
ABSTRACT INTERFACE
@ -149,7 +149,7 @@ MODULE dbt_tas_global
CLASS(dbt_tas_distribution), INTENT(IN) :: t
INTEGER(KIND=int_8), INTENT(IN) :: rowcol
INTEGER :: rowcol_dist
END FUNCTION
END FUNCTION rowcol_dist
! **************************************************************************************************
!> \brief map distribution rows/cols to matrix rows/cols
@ -162,7 +162,7 @@ MODULE dbt_tas_global
CLASS(dbt_tas_distribution), INTENT(IN) :: t
INTEGER, INTENT(IN) :: dist
INTEGER(KIND=int_8), DIMENSION(:), ALLOCATABLE :: dist_rowcols
END FUNCTION
END FUNCTION dist_rowcols
! **************************************************************************************************
!> \brief integer data for each block row / col
@ -175,7 +175,7 @@ MODULE dbt_tas_global
CLASS(dbt_tas_rowcol_data), INTENT(IN) :: t
INTEGER(KIND=int_8), INTENT(IN) :: rowcol
INTEGER :: rowcol_data
END FUNCTION
END FUNCTION rowcol_data
END INTERFACE
@ -217,7 +217,7 @@ CONTAINS
INTEGER(KIND=int_8), INTENT(IN) :: rowcol
INTEGER :: blk_size_arb
blk_size_arb = t%blk_size_vec(rowcol)
END FUNCTION
END FUNCTION blk_size_arb
! **************************************************************************************************
!> \brief ...
@ -237,7 +237,7 @@ CONTAINS
rowcol_local = INT(MOD(rowcol - 1_int_8, INT(t%nmrowcol_local, KIND=int_8))) + 1
blk_size_repl = t%blk_size_vec(rowcol_local)
END FUNCTION
END FUNCTION blk_size_repl
! **************************************************************************************************
!> \brief ...
@ -254,7 +254,7 @@ CONTAINS
MARK_USED(t)
MARK_USED(rowcol)
blk_size_one = 1
END FUNCTION
END FUNCTION blk_size_one
! **************************************************************************************************
!> \brief ...
@ -270,7 +270,7 @@ CONTAINS
new_block_tas_blk_size_arb%blk_size_vec(:) = blk_size_vec(:)
new_block_tas_blk_size_arb%nmrowcol = SIZE(blk_size_vec)
new_block_tas_blk_size_arb%nfullrowcol = SUM(blk_size_vec)
END FUNCTION
END FUNCTION new_block_tas_blk_size_arb
! **************************************************************************************************
!> \brief ...
@ -289,7 +289,7 @@ CONTAINS
new_block_tas_blk_size_repl%blk_size_vec(:) = blk_size_vec(:)
new_block_tas_blk_size_repl%nmrowcol = new_block_tas_blk_size_repl%nmrowcol_local*n_repl
new_block_tas_blk_size_repl%nfullrowcol = SUM(blk_size_vec)*n_repl
END FUNCTION
END FUNCTION new_block_tas_blk_size_repl
! **************************************************************************************************
!> \brief ...
@ -303,7 +303,7 @@ CONTAINS
new_block_tas_blk_size_one%nmrowcol = nrowcol
new_block_tas_blk_size_one%nfullrowcol = nrowcol
END FUNCTION
END FUNCTION new_block_tas_blk_size_one
! **************************************************************************************************
!> \brief ...
@ -318,7 +318,7 @@ CONTAINS
INTEGER :: arb_dist
arb_dist = t%dist_vec(rowcol)
END FUNCTION
END FUNCTION arb_dist
! **************************************************************************************************
!> \brief ...
@ -339,7 +339,7 @@ CONTAINS
repl_dist = t%dist_vec(rowcol_local) + igroup*t%dist_size
END FUNCTION
END FUNCTION repl_dist
! **************************************************************************************************
!> \brief ...
@ -375,7 +375,7 @@ CONTAINS
ALLOCATE (repl_rowcols(count))
repl_rowcols(:) = rowcols_tmp(1:count) + igroup*t%nmrowcol_local
END FUNCTION
END FUNCTION repl_rowcols
! **************************************************************************************************
!> \brief ...
@ -404,7 +404,7 @@ CONTAINS
ALLOCATE (arb_rowcols(count))
arb_rowcols(:) = rowcols_tmp(1:count)
END FUNCTION
END FUNCTION arb_rowcols
! **************************************************************************************************
!> \brief ...
@ -422,7 +422,7 @@ CONTAINS
new_block_tas_dist_cyclic%split_size = split_size
new_block_tas_dist_cyclic%nprowcol = nprowcol
new_block_tas_dist_cyclic%nmrowcol = nmrowcol
END FUNCTION
END FUNCTION new_block_tas_dist_cyclic
! **************************************************************************************************
!> \brief ...
@ -442,7 +442,7 @@ CONTAINS
new_block_tas_dist_arb%dist_vec(:) = dist_vec(:)
new_block_tas_dist_arb%nprowcol = nprowcol
new_block_tas_dist_arb%nmrowcol = nmrowcol
END FUNCTION
END FUNCTION new_block_tas_dist_arb
! **************************************************************************************************
!> \brief Distribution that is more or less cyclic (round robin) and load balanced with different
@ -471,7 +471,7 @@ CONTAINS
CALL dbt_tas_default_distvec(INT(nmrowcol), nprowcol, bsize_vec, dist_vec)
dbt_tas_dist_arb_default = dbt_tas_dist_arb(dist_vec, nprowcol, nmrowcol)
END FUNCTION
END FUNCTION dbt_tas_dist_arb_default
! **************************************************************************************************
!> \brief get a load-balanced and randomized distribution along one tensor dimension
@ -488,7 +488,7 @@ CONTAINS
CALL distribute_lpt_random(nblk, nproc, blk_size, dist)
END SUBROUTINE
END SUBROUTINE dbt_tas_default_distvec
! **************************************************************************************************
!> \brief distribute `nel` elements with weights `weights` over `nbin` bins.
@ -552,7 +552,7 @@ CONTAINS
occup(ibin) = occup(ibin) + weights_s(iel)
END DO
END SUBROUTINE
END SUBROUTINE distribute_lpt_random
! **************************************************************************************************
!> \brief ...
@ -576,7 +576,7 @@ CONTAINS
new_block_tas_dist_repl%nprowcol = nprowcol
new_block_tas_dist_repl%nmrowcol_local = nmrowcol
new_block_tas_dist_repl%nmrowcol = nmrowcol*n_repl
END FUNCTION
END FUNCTION new_block_tas_dist_repl
! **************************************************************************************************
!> \brief ...
@ -592,7 +592,7 @@ CONTAINS
cyclic_dist = INT(MOD((rowcol - 1)/INT(t%split_size, KIND=int_8), INT(t%nprowcol, KIND=int_8)))
END FUNCTION
END FUNCTION cyclic_dist
! **************************************************************************************************
!> \brief ...
@ -629,6 +629,6 @@ CONTAINS
ALLOCATE (cyclic_rowcols(count))
cyclic_rowcols(:) = rowcols_tmp(1:count)
END FUNCTION
END FUNCTION cyclic_rowcols
END MODULE
END MODULE dbt_tas_global

10
src/dbt/tas/dbt_tas_io.F
View file

@ -109,7 +109,7 @@ CONTAINS
WRITE (unit_nr_prv, *)
END IF
END SUBROUTINE
END SUBROUTINE dbt_tas_write_matrix_info
! **************************************************************************************************
!> \brief Write info on tall-and-skinny matrix distribution & load balance
@ -201,7 +201,7 @@ CONTAINS
END IF
END IF
END IF
END SUBROUTINE
END SUBROUTINE dbt_tas_write_dist
! **************************************************************************************************
!> \brief Print info on how matrix is split
@ -252,7 +252,7 @@ CONTAINS
groupdims(1), "x", groupdims(2)
END IF
END SUBROUTINE
END SUBROUTINE dbt_tas_write_split_info
! **************************************************************************************************
!> \brief ...
@ -270,7 +270,7 @@ CONTAINS
unit_nr_out = 0
END IF
END FUNCTION
END FUNCTION prep_output_unit
END MODULE
END MODULE dbt_tas_io

32
src/dbt/tas/dbt_tas_mm.F
View file

@ -775,7 +775,7 @@ CONTAINS
CALL timestop(handle2)
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_tas_multiply
! **************************************************************************************************
!> \brief ...
@ -813,7 +813,7 @@ CONTAINS
CALL dbm_add(matrix_out, matrix_in)
END IF
END SUBROUTINE
END SUBROUTINE redistribute_and_sum
! **************************************************************************************************
!> \brief Make sure that smallest matrix involved in a multiplication is not split and bring it to
@ -873,7 +873,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE reshape_mm_small
! **************************************************************************************************
!> \brief Reshape either matrix1 or matrix2 to make sure that their process grids are compatible
@ -1127,7 +1127,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE reshape_mm_compatible
! **************************************************************************************************
!> \brief Change split factor without redistribution
@ -1220,7 +1220,7 @@ CONTAINS
END IF
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE change_split
! **************************************************************************************************
!> \brief Check whether matrices have same distribution and same split.
@ -1298,7 +1298,7 @@ CONTAINS
END IF
END IF
END FUNCTION
END FUNCTION dist_compatible
! **************************************************************************************************
!> \brief Reshape matrix_in s.t. it has same process grid, distribution and split as template
@ -1382,7 +1382,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE reshape_mm_template
! **************************************************************************************************
!> \brief Estimate sparsity pattern of C resulting from A x B = C
@ -1467,7 +1467,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_tas_estimate_result_nze
! **************************************************************************************************
!> \brief Estimate optimal split factor for AxB=C from occupancies (number of non-zero elements)
@ -1509,7 +1509,7 @@ CONTAINS
nsplit = INT(MIN(INT(numnodes, KIND=int_8), NINT(REAL(max_nze, dp)/(REAL(min_nze, dp)*s_opt_factor), KIND=int_8)))
IF (nsplit == 0) nsplit = 1
END FUNCTION
END FUNCTION split_factor_estimate
! **************************************************************************************************
!> \brief Create a matrix with block sizes one that contains the block norms of matrix_in
@ -1562,7 +1562,7 @@ CONTAINS
!$OMP END PARALLEL
END IF
END SUBROUTINE
END SUBROUTINE create_block_norms_matrix
! **************************************************************************************************
!> \brief Convert a DBM matrix to a new process grid
@ -1639,7 +1639,7 @@ CONTAINS
END IF
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE convert_to_new_pgrid
! **************************************************************************************************
!> \brief ...
@ -1652,7 +1652,7 @@ CONTAINS
CALL dbt_tas_set_batched_state(matrix, state=1)
ALLOCATE (matrix%mm_storage)
matrix%mm_storage%batched_out = .FALSE.
END SUBROUTINE
END SUBROUTINE dbt_tas_batched_mm_init
! **************************************************************************************************
!> \brief ...
@ -1683,7 +1683,7 @@ CONTAINS
CALL matrix%dist%info%mp_comm%sync()
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_tas_batched_mm_finalize
! **************************************************************************************************
!> \brief set state flags during batched multiplication
@ -1721,7 +1721,7 @@ CONTAINS
CPABORT("should not happen")
END SELECT
END IF
END SUBROUTINE
END SUBROUTINE dbt_tas_set_batched_state
! **************************************************************************************************
!> \brief ...
@ -1760,6 +1760,6 @@ CONTAINS
CALL dbt_tas_set_batched_state(matrix, state=2)
END SUBROUTINE
END SUBROUTINE dbt_tas_batched_mm_complete
END MODULE
END MODULE dbt_tas_mm

22
src/dbt/tas/dbt_tas_reshape_ops.F
View file

@ -64,7 +64,7 @@ MODULE dbt_tas_reshape_ops
INTEGER(KIND=int_8), DIMENSION(:, :), ALLOCATABLE :: indx
REAL(dp), DIMENSION(:), ALLOCATABLE :: msg
INTEGER :: endpos = -1
END TYPE
END TYPE dbt_buffer_type
CONTAINS
@ -254,7 +254,7 @@ CONTAINS
CALL dbt_tas_finalize(matrix_out)
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_tas_reshape
! **************************************************************************************************
!> \brief Replicate matrix_in such that each submatrix of matrix_out is an exact copy of matrix_in
@ -488,7 +488,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_tas_replicate
! **************************************************************************************************
!> \brief Merge submatrices of matrix_in to matrix_out by sum
@ -657,7 +657,7 @@ CONTAINS
CALL dbm_finalize(matrix_out)
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_tas_merge
! **************************************************************************************************
!> \brief get all indices from buffer
@ -681,7 +681,7 @@ CONTAINS
ALLOCATE (INDEX(indx_shape(1), indx_shape(2)))
INDEX(:, :) = buffer%indx(1:indx_shape(1), 1:indx_shape(2))
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_buffer_get_index
! **************************************************************************************************
!> \brief how many blocks left in iterator
@ -694,7 +694,7 @@ CONTAINS
LOGICAL :: dbt_buffer_blocks_left
dbt_buffer_blocks_left = buffer%endpos < buffer%nblock
END FUNCTION
END FUNCTION dbt_buffer_blocks_left
! **************************************************************************************************
!> \brief Create block buffer for MPI communication.
@ -711,7 +711,7 @@ CONTAINS
buffer%endpos = 0
ALLOCATE (buffer%msg(ndata))
ALLOCATE (buffer%indx(nblock, 3))
END SUBROUTINE
END SUBROUTINE dbt_buffer_create
! **************************************************************************************************
!> \brief ...
@ -777,7 +777,7 @@ CONTAINS
buffer%indx(p + 1, 3) = INT(ndata, KIND=int_8)
END IF
buffer%endpos = buffer%endpos + 1
END SUBROUTINE
END SUBROUTINE dbt_buffer_add_block
! **************************************************************************************************
!> \brief get next block from buffer. Iterator is advanced only if block is retrieved or advance_iter.
@ -824,7 +824,7 @@ CONTAINS
END IF
IF (do_advance) buffer%endpos = buffer%endpos + 1
END SUBROUTINE
END SUBROUTINE dbt_buffer_get_next_block
! **************************************************************************************************
!> \brief communicate buffer
@ -884,6 +884,6 @@ CONTAINS
END IF
END IF
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_tas_communicate_buffer
END MODULE
END MODULE dbt_tas_reshape_ops

36
src/dbt/tas/dbt_tas_split.F
View file

@ -140,7 +140,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_tas_create_split_rows_or_cols
! **************************************************************************************************
!> \brief Create default cartesian process grid that is consistent with default split heuristic
@ -170,7 +170,7 @@ CONTAINS
CALL dbt_tas_mp_comm%create(mp_comm, 2, npdims)
CALL timestop(handle)
END FUNCTION
END FUNCTION dbt_tas_mp_comm
! **************************************************************************************************
!> \brief Get optimal process grid dimensions consistent with dbt_tas_create_split
@ -210,7 +210,7 @@ CONTAINS
dbt_tas_mp_dims(:) = [group_dims(1), group_dims(2)*nsplit_opt]
END SELECT
END FUNCTION
END FUNCTION dbt_tas_mp_dims
! **************************************************************************************************
!> \brief Heuristic to get good split factor for a given process grid OR a given number of processes
@ -290,7 +290,7 @@ CONTAINS
END DO
END IF
END FUNCTION
END FUNCTION get_opt_nsplit
! **************************************************************************************************
!> \brief Derive optimal cartesian process grid from matrix sizes. This ensures optimality for
@ -317,7 +317,7 @@ CONTAINS
END IF
mp_comm_new = dbt_tas_mp_comm(mp_comm, split_rowcol, nsplit)
END FUNCTION
END FUNCTION dbt_tas_mp_comm_from_matrix_sizes
! **************************************************************************************************
!> \brief Split Cartesian process grid using a default split heuristic.
@ -387,7 +387,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_tas_create_split
! **************************************************************************************************
!> \brief Whether to accept proposed process grid dimensions (based on ratio of dimensions)
@ -410,7 +410,7 @@ CONTAINS
ELSE
accept_pgrid_dims = (MAXVAL(REAL(dims, dp))/MINVAL(dims) < default_pdims_accept_ratio**2)
END IF
END FUNCTION
END FUNCTION accept_pgrid_dims
! **************************************************************************************************
!> \brief Get info on split
@ -446,7 +446,7 @@ CONTAINS
END SELECT
END IF
END SUBROUTINE
END SUBROUTINE dbt_tas_get_split_info
! **************************************************************************************************
!> \brief ...
@ -481,7 +481,7 @@ CONTAINS
split_info%pdims = 0
IF (ALLOCATED(split_info%ngroup_opt)) DEALLOCATE (split_info%ngroup_opt)
END SUBROUTINE
END SUBROUTINE dbt_tas_release_info
! **************************************************************************************************
!> \brief ...
@ -498,7 +498,7 @@ CONTAINS
END IF
ref => split_info%refcount
ref = ref + 1
END SUBROUTINE
END SUBROUTINE dbt_tas_info_hold
! **************************************************************************************************
!> \brief map global process info to group
@ -539,7 +539,7 @@ CONTAINS
IF (PRESENT(iproc_group)) pcoord_group = [pcoord(1), MOD(pcoord(2), pgrid_split_size)]
END SELECT
IF (PRESENT(iproc_group)) iproc_group = pcoord_group(1)*pdims_group(2) + pcoord_group(2)
END SUBROUTINE
END SUBROUTINE world_to_group_proc_map
! **************************************************************************************************
!> \brief map local process info to global info
@ -576,7 +576,7 @@ CONTAINS
pcoord = [pcoord_group(1), igroup*pgrid_split_size + pcoord_group(2)]
END SELECT
iproc = pcoord(1)*pdims(2) + pcoord(2)
END SUBROUTINE
END SUBROUTINE group_to_world_proc_map
! **************************************************************************************************
!> \brief map group local block index to global matrix index
@ -606,7 +606,7 @@ CONTAINS
IF (PRESENT(column)) column = cols(column_group)
END ASSOCIATE
END SELECT
END SUBROUTINE
END SUBROUTINE dbt_index_local_to_global
! **************************************************************************************************
!> \brief map global block index to group local index
@ -633,7 +633,7 @@ CONTAINS
IF (PRESENT(column_group)) column_group = i8_bsearch(dist%local_rowcols, column)
END SELECT
END SUBROUTINE
END SUBROUTINE dbt_index_global_to_local
! **************************************************************************************************
!> \brief binary search for 8-byte integers
@ -664,7 +664,7 @@ CONTAINS
END IF
END DO
res = lindex
END FUNCTION
END FUNCTION i8_bsearch
! **************************************************************************************************
!> \brief maps a process subgroup to matrix rows/columns
@ -702,7 +702,7 @@ CONTAINS
ALLOCATE (sort_indices(nrowcols))
CALL sort(rowcols, nrowcols, sort_indices)
END SUBROUTINE
END SUBROUTINE group_to_mrowcol
! **************************************************************************************************
!> \brief freeze current split factor such that it is never changed during multiplication
@ -713,6 +713,6 @@ CONTAINS
TYPE(dbt_tas_split_info), INTENT(INOUT) :: info
info%strict_split = [.TRUE., .TRUE.]
END SUBROUTINE
END SUBROUTINE dbt_tas_set_strict_split
END MODULE
END MODULE dbt_tas_split

12
src/dbt/tas/dbt_tas_test.F
View file

@ -163,7 +163,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE dbt_tas_setup_test_matrix
! **************************************************************************************************
!> \brief Benchmark routine. Due to random sparsity (as opposed to structured sparsity pattern),
@ -301,7 +301,7 @@ CONTAINS
CALL comm_dbm%free()
END IF
END SUBROUTINE
END SUBROUTINE dbt_tas_benchmark_mm
! **************************************************************************************************
!> \brief Test tall-and-skinny matrix multiplication for accuracy
@ -480,7 +480,7 @@ CONTAINS
CALL dbt_tas_convert_to_dbm(matrix, dbm_m)
dbt_tas_checksum = dbm_checksum(dbm_m)
CALL dbm_release(dbm_m)
END FUNCTION
END FUNCTION dbt_tas_checksum
! **************************************************************************************************
!> \brief Create random block sizes
@ -500,7 +500,7 @@ CONTAINS
size_i = MOD((d - 1)/repeat, SIZE(sizes)) + 1
dbt_sizes(d) = sizes(size_i)
END DO
END SUBROUTINE
END SUBROUTINE dbt_tas_random_bsizes
! **************************************************************************************************
!> \brief Reset the seed used for generating random matrices to default value
@ -508,6 +508,6 @@ CONTAINS
! **************************************************************************************************
SUBROUTINE dbt_tas_reset_randmat_seed()
randmat_counter = rand_seed_init
END SUBROUTINE
END SUBROUTINE dbt_tas_reset_randmat_seed
END MODULE
END MODULE dbt_tas_test

10
src/dbt/tas/dbt_tas_types.F
View file

@ -61,7 +61,7 @@ MODULE dbt_tas_types
INTEGER, ALLOCATABLE :: ngroup_opt
LOGICAL, DIMENSION(2) :: strict_split = [.FALSE., .FALSE.]
INTEGER, POINTER :: refcount => NULL()
END TYPE
END TYPE dbt_tas_split_info
TYPE dbt_tas_distribution_type
TYPE(dbt_tas_split_info) :: info
@ -69,7 +69,7 @@ MODULE dbt_tas_types
CLASS(dbt_tas_distribution), ALLOCATABLE :: row_dist
CLASS(dbt_tas_distribution), ALLOCATABLE :: col_dist
INTEGER(KIND=int_8), ALLOCATABLE, DIMENSION(:) :: local_rowcols
END TYPE
END TYPE dbt_tas_distribution_type
! **************************************************************************************************
!> \brief storage for batched matrix multiplication
@ -84,7 +84,7 @@ MODULE dbt_tas_types
LOGICAL :: batched_out = .FALSE.
LOGICAL :: batched_trans = .FALSE.
REAL(dp) :: batched_beta = 1.0_dp
END TYPE
END TYPE dbt_tas_mm_storage
! **************************************************************************************************
!> \brief type for tall-and-skinny matrices
@ -113,11 +113,11 @@ MODULE dbt_tas_types
INTEGER :: do_batched = 0
TYPE(dbt_tas_mm_storage), ALLOCATABLE :: mm_storage
LOGICAL :: has_opt_pgrid = .FALSE.
END TYPE
END TYPE dbt_tas_type
TYPE dbt_tas_iterator
TYPE(dbt_tas_distribution_type), POINTER :: dist => NULL()
TYPE(dbm_iterator) :: iter
END TYPE dbt_tas_iterator
END MODULE
END MODULE dbt_tas_types

2
src/dbt/tas/dbt_tas_unittest.F
View file

@ -166,4 +166,4 @@ PROGRAM dbt_tas_unittest
CALL dbcsr_finalize_lib() ! Needed for DBM_VALIDATE_AGAINST_DBCSR.
CALL mp_world_finalize()
END PROGRAM
END PROGRAM dbt_tas_unittest

4
src/dbx/cp_dbcsr_api.F
View file

@ -171,7 +171,7 @@ MODULE cp_dbcsr_api
TYPE dbcsr_p_type
TYPE(dbcsr_type), POINTER :: matrix => Null()
END TYPE
END TYPE dbcsr_p_type
TYPE dbcsr_type
PRIVATE
@ -308,7 +308,7 @@ CONTAINS
ELSE
CALL dbm_clear(matrix%dbm)
END IF
END SUBROUTINE
END SUBROUTINE dbcsr_clear
! **************************************************************************************************
!> \brief ...

6
src/deepmd_wrapper.F
View file

@ -59,7 +59,7 @@ CONTAINS
IMPORT :: C_PTR, C_CHAR
CHARACTER(kind=C_CHAR), DIMENSION(*) :: filename
TYPE(C_PTR) :: NewDeepPot
END FUNCTION
END FUNCTION NewDeepPot
END INTERFACE
INTERFACE
FUNCTION DeepPotCheckOK(model) BIND(C, name="DP_DeepPotCheckOK")
@ -149,7 +149,7 @@ CONTAINS
REAL(C_DOUBLE), DIMENSION(9) :: virial
REAL(C_DOUBLE), DIMENSION(natom) :: atomic_energy
REAL(C_DOUBLE), DIMENSION(natom, 9) :: atomic_virial
END SUBROUTINE
END SUBROUTINE DeepPotCompute
END INTERFACE
CALL timeset(routineN, handle)
@ -181,7 +181,7 @@ CONTAINS
#endif
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE deepmd_model_compute
! **************************************************************************************************
!> \brief Releases a deepmd model and all its ressources.

2
src/dgemm_counter_types.F
View file

@ -35,7 +35,7 @@ MODULE dgemm_counter_types
INTEGER :: num_dgemm_call = 0
INTEGER :: unit_nr = -1
LOGICAL :: print_info = .FALSE.
END TYPE
END TYPE dgemm_counter_type
CONTAINS

2
src/dm_ls_scf_curvy.F
View file

@ -749,7 +749,7 @@ CONTAINS
CALL dbcsr_release(matrix_work)
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE transform_matrix_orth
! **************************************************************************************************
!> \brief ...

8
src/dm_ls_scf_types.F
View file

@ -45,12 +45,12 @@ MODULE dm_ls_scf_types
INTEGER, DIMENSION(:), ALLOCATABLE :: atom_to_molecule
TYPE(dbcsr_type) :: matrix_A = dbcsr_type()
TYPE(dbcsr_type) :: matrix_B = dbcsr_type()
END TYPE
END TYPE ls_mstruct_type
TYPE ls_mat_history_type
INTEGER :: istore = 0, nstore = 0
TYPE(dbcsr_type), DIMENSION(:, :), ALLOCATABLE :: matrix
END TYPE
END TYPE ls_mat_history_type
TYPE ls_scf_curvy_type
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_dp
@ -73,7 +73,7 @@ MODULE dm_ls_scf_types
REAL(KIND=dp) :: filter_factor = 0.0_dp
REAL(KIND=dp) :: min_shift = 0.0_dp
REAL(KIND=dp) :: min_filter = 0.0_dp
END TYPE
END TYPE ls_scf_curvy_type
TYPE chebyshev_type
LOGICAL :: compute_chebyshev = .FALSE.
@ -83,7 +83,7 @@ MODULE dm_ls_scf_types
REAL(KIND=dp), DIMENSION(:), POINTER :: max_energy => NULL()
TYPE(section_vals_type), POINTER :: print_key_dos => NULL()
TYPE(section_vals_type), POINTER :: print_key_cube => NULL()
END TYPE
END TYPE chebyshev_type
TYPE ls_scf_env_type
INTEGER :: nspins = 0, natoms = 0

2
src/ec_methods.F
View file

@ -145,7 +145,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE create_kernel
! **************************************************************************************************
!> \brief Allocate and initiate molecular orbitals environment

10
src/emd/rt_bse.F
View file

@ -576,7 +576,7 @@ CONTAINS
! Deallocate workspace
IF (.NOT. PRESENT(workspace_opt)) CALL cp_cfm_release(workspace)
DEALLOCATE (partial_metric)
END FUNCTION
END FUNCTION rho_metric
! **************************************************************************************************
!> \brief Determines the metric of the antihermitian part of the matrix
@ -601,7 +601,7 @@ CONTAINS
complex_one = CMPLX(1.0, 0.0, kind=dp)
CALL cp_cfm_scale_and_add(complex_one, workspace(1), -complex_one, workspace(2))
metric = cp_cfm_norm(workspace(1), "M")
END SUBROUTINE
END SUBROUTINE antiherm_metric
! **************************************************************************************************
!> \brief For Taylor and Exact exp_method, calculates the matrix exponential of the
@ -640,7 +640,7 @@ CONTAINS
END DO
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE ham_to_exp
! **************************************************************************************************
!> \brief Updates the effective Hamiltonian, given a density matrix rho
!> \param rtbse_env Entry point of the calculation - contains current state of variables
@ -902,7 +902,7 @@ CONTAINS
END IF
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE propagate_density
! **************************************************************************************************
!> \brief Outputs the number of electrons in the system from the density matrix
@ -1219,7 +1219,7 @@ CONTAINS
! DEALLOCATE(metric_fm)
CALL cp_fm_release(work_fm)
CALL cp_fm_release(metric_inv_fm)
END SUBROUTINE
END SUBROUTINE init_hartree
! **************************************************************************************************
!> \brief Calculates the Hartree matrix in the atomic orbital basis, given a density matrix, in local arrays
!> Calculates the values for single spin species present in given rho

18
src/emd/rt_bse_io.F
View file

@ -121,7 +121,7 @@ CONTAINS
WRITE (rtbse_env%unit_nr, '(A)') ''
END SUBROUTINE
END SUBROUTINE print_rtbse_header_info
! **************************************************************************************************
!> \brief Writes the update after single etrs iteration - only for log level > medium
@ -139,7 +139,7 @@ CONTAINS
WRITE (rtbse_env%unit_nr, '(A7,I5, E20.8E3)') ' RTBSE|', step, metric
END IF
END SUBROUTINE
END SUBROUTINE print_etrs_info
! **************************************************************************************************
!> \brief Writes the header for the etrs iteration updates - only for log level > medium
!> \param rtbse_env Entry point - rtbse environment
@ -154,7 +154,7 @@ CONTAINS
WRITE (rtbse_env%unit_nr, '(A13, A20)') ' RTBSE| Iter.', 'Convergence'
END IF
END SUBROUTINE
END SUBROUTINE print_etrs_info_header
! **************************************************************************************************
!> \brief Writes the header for the etrs iteration updates - only for log level > medium
!> \param rtbse_env Entry point - rtbse environment
@ -176,7 +176,7 @@ CONTAINS
electron_num_re, etrs_num
END IF
END SUBROUTINE
END SUBROUTINE print_timestep_info
! **************************************************************************************************
!> \brief Outputs the matrix in MO basis for matrix coefficients corresponding to contravariant
@ -227,7 +227,7 @@ CONTAINS
CALL cp_print_key_finished_output(rho_unit_re, logger, print_key_section)
CALL cp_print_key_finished_output(rho_unit_im, logger, print_key_section)
END DO
END SUBROUTINE
END SUBROUTINE output_mos_contravariant
! **************************************************************************************************
!> \brief Outputs the matrix in MO basis for matrix components corresponding to covariant representation,
!> i.e. the Hamiltonian matrix
@ -267,7 +267,7 @@ CONTAINS
CALL cp_print_key_finished_output(rho_unit_re, logger, print_key_section)
CALL cp_print_key_finished_output(rho_unit_im, logger, print_key_section)
END DO
END SUBROUTINE
END SUBROUTINE output_mos_covariant
! **************************************************************************************************
!> \brief Prints the current field components into a file provided by input
!> \param rtbse_env Entry point - gwbse environment
@ -297,7 +297,7 @@ CONTAINS
rtbse_env%time_trace%series(n) = rtbse_env%sim_time
CALL cp_print_key_finished_output(field_unit, logger, rtbse_env%field_section)
END SUBROUTINE
END SUBROUTINE output_field
! **************************************************************************************************
!> \brief Reads the field from the files provided by input - useful for the continuation run
!> \param rtbse_env Entry point - gwbse environment
@ -408,7 +408,7 @@ CONTAINS
rtbse_env%moments_trace(i)%series(n) = rtbse_env%moments_trace(i)%series(n) + CMPLX(0.0, moments(i), kind=dp)
END DO
END DO
END SUBROUTINE
END SUBROUTINE output_moments
! **************************************************************************************************
!> \brief Outputs the restart info (last finished iteration step) + restard density matrix
!> \param restart_section Print key section for the restart files
@ -889,5 +889,5 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE ft_simple
END MODULE rt_bse_io

10
src/emd/rt_bse_types.F
View file

@ -598,7 +598,7 @@ CONTAINS
! Depending on the chosen methods, allocate extra workspace
CALL create_hartree_ri_workspace(rtbse_env, qs_env)
END SUBROUTINE
END SUBROUTINE create_rtbse_env
! **************************************************************************************************
!> \brief Simple reimplementation of cp_fm_release_pp1 for complex matrices
@ -673,7 +673,7 @@ CONTAINS
! Nullify to make sure it is not used again
NULLIFY (rtbse_env)
END SUBROUTINE
END SUBROUTINE release_rtbse_env
! **************************************************************************************************
!> \brief Allocates the workspaces for Hartree RI method
!> \note RI method calculates the Hartree contraction without the use of DBT, as it cannot emulate vectors
@ -856,7 +856,7 @@ CONTAINS
CALL dbt_create(screened_dbcsr, screened_dbt)
! greens_dbt
CALL dbt_create(bs_env%mat_ao_ao%matrix, work_dbt_2c)
END SUBROUTINE
END SUBROUTINE create_sigma_workspace_qs_only
! **************************************************************************************************
!> \brief Releases the workspaces for self-energy determination
!> \param rtbse_env
@ -872,7 +872,7 @@ CONTAINS
CALL dbt_destroy(rtbse_env%screened_dbt)
CALL dbt_destroy(rtbse_env%greens_dbt)
CALL dbcsr_release(rtbse_env%w_dbcsr)
END SUBROUTINE
END SUBROUTINE release_sigma_workspace
! **************************************************************************************************
!> \brief Multiplies real matrix by a complex matrix from the right
!> \note So far only converts the real matrix to complex one, potentially doubling the work
@ -971,4 +971,4 @@ CONTAINS
CALL cp_fm_release(res_im)
END SUBROUTINE multiply_cfm_fm
END MODULE
END MODULE rt_bse_types

4
src/emd/rt_propagation_utils.F
View file

@ -248,7 +248,7 @@ CONTAINS
CALL dbcsr_deallocate_matrix(tmp_mat)
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE calc_S_derivs
! **************************************************************************************************
!> \brief reads the restart file. At the moment only SCF (means only real)
@ -893,6 +893,6 @@ CONTAINS
target_section => section_vals_get_subs_vals(section, subsection_name)
CALL section_vals_get(target_section, explicit=explicit)
IF (explicit) CPWARN(error_message)
END SUBROUTINE
END SUBROUTINE warn_section_unused
END MODULE rt_propagation_utils

2
src/emd/rt_propagator_init.F
View file

@ -369,7 +369,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE get_maxabs_eigval_sparse
! **************************************************************************************************
!> \brief Is still left from diagonalization, should be removed later but is

4
src/eri_mme/eri_mme_error_control.F
View file

@ -261,7 +261,7 @@ CONTAINS
END DO
err_mm = 32*pi**4/vol*delta_mm*prod_mm_k
END SUBROUTINE
END SUBROUTINE minimax_error
! **************************************************************************************************
!> \brief Cutoff error, estimating G > G_c part of Ewald sum by using C/3 * 1/(Gx^2*Gy^2*Gz^2)^1/3 as an
@ -376,7 +376,7 @@ CONTAINS
END DO
err_ctff = err_ctff_curr
END SUBROUTINE
END SUBROUTINE cutoff_error
! **************************************************************************************************
!> \brief Calculate cutoff error estimate by using C_mm/3 * 1/(Gx^2*Gy^2*Gz^2)^1/3

8
src/eri_mme/eri_mme_integrate.F
View file

@ -405,7 +405,7 @@ CONTAINS
CALL eri_mme_3c_collect_ortho(vol, la_min, la_max, lb_min, lb_max, lc_min, lc_max, &
zeta, zetb, zetc, n_aw, aw, S_G, S_G_0, prefac, habc, o1, o2, o3)
END SUBROUTINE
END SUBROUTINE eri_mme_3c_integrate_ortho
! **************************************************************************************************
!> \brief ...
@ -639,7 +639,7 @@ CONTAINS
CALL eri_mme_3c_collect_nonortho(vol, la_min, la_max, lb_min, lb_max, lc_min, lc_max, &
zeta, zetb, zetc, n_aw, aw, S_G_no, S_G_0_no, prefac, habc, o1, o2, o3)
END SUBROUTINE
END SUBROUTINE eri_mme_3c_integrate_nonortho
! **************************************************************************************************
!> \brief ...
@ -731,7 +731,7 @@ CONTAINS
lc_prev = lc
END DO ! lc
END SUBROUTINE
END SUBROUTINE eri_mme_3c_collect_ortho
! **************************************************************************************************
!> \brief ...
@ -817,6 +817,6 @@ CONTAINS
lc_prev = lc
END DO ! lc
END SUBROUTINE
END SUBROUTINE eri_mme_3c_collect_nonortho
END MODULE eri_mme_integrate

14
src/eri_mme/eri_mme_types.F
View file

@ -58,7 +58,7 @@ MODULE eri_mme_types
REAL(KIND=dp), POINTER, &
DIMENSION(:) :: minimax_aw => NULL()
REAL(KIND=dp) :: error = 0.0_dp
END TYPE
END TYPE minimax_grid
TYPE eri_mme_param
INTEGER :: n_minimax = 0
@ -301,7 +301,7 @@ CONTAINS
cutoff_max, cutoff_min, param%G_min, &
param%mm_delta, potential=potential, pot_par=pot_par)
END SUBROUTINE
END SUBROUTINE eri_mme_set_potential
! **************************************************************************************************
!> \brief ...
@ -364,7 +364,7 @@ CONTAINS
END DO
cutoff = cutoff/cutoff_delta
END DO
END SUBROUTINE
END SUBROUTINE eri_mme_create_minimax_grids
! **************************************************************************************************
!> \brief ...
@ -384,7 +384,7 @@ CONTAINS
END DO
DEALLOCATE (minimax_grids)
END IF
END SUBROUTINE
END SUBROUTINE eri_mme_destroy_minimax_grids
! **************************************************************************************************
!> \brief ...
@ -407,7 +407,7 @@ CONTAINS
grid%minimax_aw(:) = minimax_aw(:)
grid%error = error
END SUBROUTINE
END SUBROUTINE create_minimax_grid
! **************************************************************************************************
!> \brief ...
@ -441,7 +441,7 @@ CONTAINS
minimax_aw => grids(igrid)%minimax_aw
grid_no = igrid
END IF
END SUBROUTINE
END SUBROUTINE get_minimax_from_cutoff
! **************************************************************************************************
!> \brief ...
@ -461,7 +461,7 @@ CONTAINS
WRITE (unit_nr, *)
END IF
END SUBROUTINE
END SUBROUTINE eri_mme_print_grid_info
! **************************************************************************************************
!> \brief ...

2
src/et_coupling_types.F
View file

@ -44,7 +44,7 @@ MODULE et_coupling_types
LOGICAL :: first_run = .FALSE.
LOGICAL :: keep_matrix = .FALSE.
REAL(KIND=dp) :: energy = 0.0_dp, e1 = 0.0_dp, order_p = 0.0_dp
END TYPE
END TYPE et_coupling_type
CONTAINS

2
src/exclusion_types.F
View file

@ -22,7 +22,7 @@ MODULE exclusion_types
INTEGER, POINTER, DIMENSION(:) :: list_exclude_vdw => NULL()
INTEGER, POINTER, DIMENSION(:) :: list_exclude_ei => NULL()
INTEGER, POINTER, DIMENSION(:) :: list_onfo => NULL()
END TYPE
END TYPE exclusion_type
PUBLIC :: exclusion_type, &
exclusion_release

2
src/farming_methods.F
View file

@ -312,6 +312,6 @@ CONTAINS
END IF
CALL para_env%bcast(farming_env%restart_n)
END SUBROUTINE
END SUBROUTINE farming_parse_input
END MODULE farming_methods

2
src/farming_types.F
View file

@ -78,7 +78,7 @@ CONTAINS
farming_env%max_steps = 65535
NULLIFY (farming_env%Job)
END IF
END SUBROUTINE
END SUBROUTINE init_farming_env
! **************************************************************************************************
!> \brief provide a default initialization

14
src/fist_nonbond_env_types.F
View file

@ -47,39 +47,39 @@ MODULE fist_nonbond_env_types
! **************************************************************************************************
TYPE pos_type
REAL(KIND=dp) :: r(3) = 0.0_dp
END TYPE
END TYPE pos_type
TYPE eam_type
REAL(KIND=dp) :: f_embed = 0.0_dp
REAL(KIND=dp) :: rho = 0.0_dp
END TYPE
END TYPE eam_type
TYPE quip_data_type
INTEGER, POINTER :: use_indices(:) => NULL()
REAL(KIND=dp), POINTER :: force(:, :) => NULL()
REAL(KIND=dp) :: virial(3, 3) = 0.0_dp
END TYPE
END TYPE quip_data_type
TYPE nequip_data_type
INTEGER, POINTER :: use_indices(:) => NULL()
REAL(KIND=dp), POINTER :: force(:, :) => NULL()
REAL(KIND=dp) :: virial(3, 3) = 0.0_dp
TYPE(torch_model_type) :: model
END TYPE
END TYPE nequip_data_type
TYPE allegro_data_type
INTEGER, POINTER :: use_indices(:) => NULL()
REAL(KIND=dp), POINTER :: force(:, :) => NULL()
REAL(KIND=dp) :: virial(3, 3) = 0.0_dp
TYPE(torch_model_type) :: model
END TYPE
END TYPE allegro_data_type
TYPE deepmd_data_type
INTEGER, POINTER :: use_indices(:) => NULL()
REAL(KIND=dp), POINTER :: force(:, :) => NULL()
REAL(KIND=dp) :: virial(3, 3) = 0.0_dp
TYPE(deepmd_model_type) :: model
END TYPE
END TYPE deepmd_data_type
TYPE ace_data_type
INTEGER, ALLOCATABLE :: use_indices(:)
@ -98,7 +98,7 @@ MODULE fist_nonbond_env_types
REAL(KIND=dp), ALLOCATABLE :: atpos(:, :)
REAL(KIND=dp) :: virial(3, 3) = 0.0_dp
TYPE(ace_model_type) :: model
END TYPE
END TYPE ace_data_type
! **************************************************************************************************
TYPE fist_nonbond_env_type

2
src/fist_nonbond_force.F
View file

@ -615,7 +615,7 @@ CONTAINS
pv(3, 3) = pv(3, 3) + rab(3)*fr(3)
END IF
END SUBROUTINE
END SUBROUTINE add_force_nonbond
! **************************************************************************************************
!> \brief corrects electrostatics for bonded terms

2
src/fm/cp_blacs_env.F
View file

@ -129,7 +129,7 @@ CONTAINS
ALLOCATE (blacs_env)
CALL blacs_env%create(para_env, blacs_grid_layout, blacs_repeatable, row_major, grid_2d)
END SUBROUTINE
END SUBROUTINE cp_blacs_env_create
! **************************************************************************************************
!> \brief allocates and initializes a type that represent a blacs context

12
src/fm/cp_blacs_types.F
View file

@ -51,7 +51,7 @@ MODULE cp_blacs_types
GENERIC, PUBLIC :: OPERATOR(/=) => cp_context_is_not_equal
PROCEDURE, PUBLIC, PASS(this), NON_OVERRIDABLE :: interconnect => cp_blacs_interconnect
END TYPE
END TYPE cp_blacs_type
!***
CONTAINS
@ -163,7 +163,7 @@ CONTAINS
MARK_USED(A)
MARK_USED(LDA)
#endif
END SUBROUTINE
END SUBROUTINE cp_blacs_zgebs2d
! **************************************************************************************************
!> \brief ...
!> \param this ...
@ -195,7 +195,7 @@ CONTAINS
MARK_USED(RSRC)
MARK_USED(CSRC)
#endif
END SUBROUTINE
END SUBROUTINE cp_blacs_zgebr2d
! **************************************************************************************************
!> \brief ...
@ -223,7 +223,7 @@ CONTAINS
MARK_USED(A)
MARK_USED(LDA)
#endif
END SUBROUTINE
END SUBROUTINE cp_blacs_dgebs2d
! **************************************************************************************************
!> \brief ...
!> \param this ...
@ -255,7 +255,7 @@ CONTAINS
MARK_USED(RSRC)
MARK_USED(CSRC)
#endif
END SUBROUTINE
END SUBROUTINE cp_blacs_dgebr2d
! **************************************************************************************************
!> \brief ...
@ -270,7 +270,7 @@ CONTAINS
MARK_USED(this)
cp_blacs_get_handle = -1
#endif
END FUNCTION
END FUNCTION cp_blacs_get_handle
! **************************************************************************************************
!> \brief ...

2
src/fm/cp_fm_diag_utils.F
View file

@ -48,7 +48,7 @@ MODULE cp_fm_diag_utils
LOGICAL :: redistribute = .FALSE. ! whether or not the matrix was actually redistributed
CONTAINS
PROCEDURE, PASS(self) :: write => cp_fm_redistribute_info_write
END TYPE
END TYPE cp_fm_redistribute_info
! Container for redistribution settings and temporary work structs
TYPE cp_fm_redistribute_type

4
src/fm/cp_fm_elpa.F
View file

@ -180,7 +180,7 @@ CONTAINS
#else
CPABORT("Initialization of ELPA library requested but not enabled during build")
#endif
END SUBROUTINE
END SUBROUTINE initialize_elpa_library
! **************************************************************************************************
!> \brief Finalize the ELPA library
@ -191,7 +191,7 @@ CONTAINS
#else
CPABORT("Finalization of ELPA library requested but not enabled during build")
#endif
END SUBROUTINE
END SUBROUTINE finalize_elpa_library
! **************************************************************************************************
!> \brief Sets the active ELPA kernel.

10
src/fm/cp_fm_types.F
View file

@ -1189,7 +1189,7 @@ CONTAINS
DEALLOCATE (values)
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE cp_fm_maxabsrownorm
! **************************************************************************************************
!> \brief find the inorm of each column norm_{j}= sqrt( \sum_{i} A_{ij}*A_{ij} )
@ -1227,7 +1227,7 @@ CONTAINS
norm_array = SQRT(norm_array)
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE cp_fm_vectorsnorm
! **************************************************************************************************
!> \brief summing up all the elements along the matrix's i-th index
@ -1292,7 +1292,7 @@ CONTAINS
CALL matrix%matrix_struct%para_env%sum(sum_array)
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE cp_fm_vectorssum
! **************************************************************************************************
!> \brief copy one identically sized matrix in the other
@ -2443,7 +2443,7 @@ CONTAINS
INTEGER :: res
res = cp_fm_mm_type
END FUNCTION
END FUNCTION cp_fm_get_mm_type
! **************************************************************************************************
!> \brief ...
@ -2464,6 +2464,6 @@ CONTAINS
res = -1
#endif
END FUNCTION
END FUNCTION cp_fm_pilaenv
END MODULE cp_fm_types

2
src/fm/cp_linked_list_fm.F
View file

@ -26,4 +26,4 @@ MODULE cp_linked_list_fm
#:endmute
$:inst(nametype1, type1, type1in, type1out, eq, arrayeq, type1arrayEl, arrayEl, private_routines, default_init)
END MODULE
END MODULE cp_linked_list_fm

2
src/fp_methods.F
View file

@ -232,6 +232,6 @@ CONTAINS
c = (1.0_dp + ERF(arg))/2.0_dp
dcdr = (-oorootpi/width)*EXP(-arg**2)
END SUBROUTINE
END SUBROUTINE smooth_count
END MODULE fp_methods

4
src/graphcon.F
View file

@ -59,7 +59,7 @@ MODULE graphcon
TYPE superclass
INTEGER :: Nele = -1
INTEGER, DIMENSION(:), POINTER :: classes => NULL()
END TYPE
END TYPE superclass
CONTAINS
@ -572,6 +572,6 @@ CONTAINS
m = m - 1
k = k + 1
END DO
END SUBROUTINE
END SUBROUTINE all_permutations
END MODULE graphcon

2
src/greenx_interface.F
View file

@ -265,7 +265,7 @@ CONTAINS
MARK_USED(n_pade_opt)
CPABORT("Calls to GreenX require CP2K to be compiled with support for GreenX.")
#endif
END SUBROUTINE
END SUBROUTINE greenx_refine_ft
! **************************************************************************************************
!> \brief ...

2
src/gw_communication.F
View file

@ -50,7 +50,7 @@ MODULE gw_communication
INTEGER, DIMENSION(:, :), POINTER :: indx => NULL()
INTEGER :: proc = -1
INTEGER :: msg_req = -1
END TYPE
END TYPE buffer_type
CONTAINS

2
src/gw_integrals.F
View file

@ -448,5 +448,5 @@ CONTAINS
END SUBROUTINE build_3c_integral_block
END MODULE
END MODULE gw_integrals

2
src/hfx_exx.F
View file

@ -795,7 +795,7 @@ CONTAINS
energy%exc1_aux_fit = 0.0_dp
energy%ex = 0.0_dp
END SUBROUTINE
END SUBROUTINE remove_exc_energy
END MODULE hfx_exx

2
src/hfx_load_balance_methods.F
View file

@ -1148,7 +1148,7 @@ CONTAINS
nBins = p*q/a
END SUBROUTINE
END SUBROUTINE hfx_calculate_PQ
! **************************************************************************************************
!> \brief Recursive permutation routine for the load balancing of the integral

24
src/hfx_ri.F
View file

@ -342,7 +342,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE hfx_ri_pre_scf_mo
! **************************************************************************************************
!> \brief ...
@ -379,7 +379,7 @@ CONTAINS
END IF
CALL dbcsr_release(matrix_tmp)
END SUBROUTINE
END SUBROUTINE check_inverse
! **************************************************************************************************
!> \brief ...
@ -429,7 +429,7 @@ CONTAINS
CALL dbcsr_release(matrix_copy)
END IF
END SUBROUTINE
END SUBROUTINE check_sqrt
! **************************************************************************************************
!> \brief Calculate 2-center and 3-center integrals
@ -762,7 +762,7 @@ CONTAINS
END IF
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE hfx_ri_pre_scf_calc_tensors
! **************************************************************************************************
!> \brief Pre-SCF steps in rho flavor of RI HFX
@ -951,7 +951,7 @@ CONTAINS
CALL dbt_copy(ri_data%t_3c_int_ctr_3(1, 1), ri_data%t_3c_int_ctr_2(1, 1), order=[2, 1, 3], move_data=.TRUE.)
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE hfx_ri_pre_scf_Pmat
! **************************************************************************************************
!> \brief Sorts 2d indices w.r.t. rows and columns
@ -1022,7 +1022,7 @@ CONTAINS
blk_ind(:, :) = blk_ind_tmp(:nblk, :)
END SUBROUTINE
END SUBROUTINE sort_unique_blkind_2d
! **************************************************************************************************
!> \brief ...
@ -1177,7 +1177,7 @@ CONTAINS
END IF
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE hfx_ri_update_ks
! **************************************************************************************************
!> \brief Calculate Fock (AKA Kohn-Sham) matrix in MO flavor
@ -1524,7 +1524,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE hfx_ri_update_ks_mo
! **************************************************************************************************
!> \brief Calculate Fock (AKA Kohn-Sham) matrix in rho flavor
@ -1774,7 +1774,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE hfx_ri_update_ks_Pmat
! **************************************************************************************************
!> \brief Implementation based on the MO flavor
@ -4266,7 +4266,7 @@ CONTAINS
REAL(KIND=dp), DIMENSION(SIZE(values)) :: my_sqrt
my_sqrt = SQRT(values)
END FUNCTION
END FUNCTION my_sqrt
! **************************************************************************************************
!> \brief Function for calculation inverse sqrt of a matrix
@ -4278,5 +4278,5 @@ CONTAINS
REAL(KIND=dp), DIMENSION(SIZE(values)) :: my_invsqrt
my_invsqrt = SQRT(1.0_dp/values)
END FUNCTION
END MODULE
END FUNCTION my_invsqrt
END MODULE hfx_ri

2
src/hfx_ri_kp.F
View file

@ -5367,4 +5367,4 @@ CONTAINS
END SUBROUTINE get_force_from_3c_trace
END MODULE
END MODULE hfx_ri_kp

64
src/hfx_types.F
View file

@ -144,7 +144,7 @@ MODULE hfx_types
REAL(dp) :: scale_gaussian = 0.0_dp!! scaling factor for mixed potential
REAL(dp) :: cutoff_radius = 0.0_dp!! cutoff radius if cutoff potential in use
CHARACTER(default_path_length) :: filename = ""
END TYPE
END TYPE hfx_potential_type
! **************************************************************************************************
TYPE hfx_screening_type
@ -152,7 +152,7 @@ MODULE hfx_types
REAL(dp) :: eps_schwarz_forces = 0.0_dp !! threshold
LOGICAL :: do_p_screening_forces = .FALSE. !! screen on P^2 ?
LOGICAL :: do_initial_p_screening = .FALSE. !! screen on initial guess?
END TYPE
END TYPE hfx_screening_type
! **************************************************************************************************
TYPE hfx_memory_type
@ -173,7 +173,7 @@ MODULE hfx_types
INTEGER(int_8) :: size_p_screen = 0_int_8
LOGICAL :: treat_forces_in_core = .FALSE.
LOGICAL :: recalc_forces = .FALSE.
END TYPE
END TYPE hfx_memory_type
! **************************************************************************************************
TYPE hfx_periodic_type
@ -183,7 +183,7 @@ MODULE hfx_types
INTEGER :: mode = -1
REAL(dp) :: R_max_stress = 0.0_dp
INTEGER :: number_of_shells_from_input = 0
END TYPE
END TYPE hfx_periodic_type
! **************************************************************************************************
TYPE hfx_load_balance_type
@ -193,19 +193,19 @@ MODULE hfx_types
LOGICAL :: rtp_redistribute = .FALSE.
LOGICAL :: blocks_initialized = .FALSE.
LOGICAL :: do_randomize = .FALSE.
END TYPE
END TYPE hfx_load_balance_type
! **************************************************************************************************
TYPE hfx_general_type
REAL(dp) :: fraction = 0.0_dp !! for hybrids
LOGICAL :: treat_lsd_in_core = .FALSE.
END TYPE
END TYPE hfx_general_type
! **************************************************************************************************
TYPE hfx_cell_type
REAL(dp) :: cell(3) = 0.0_dp
REAL(dp) :: cell_r(3) = 0.0_dp
END TYPE
END TYPE hfx_cell_type
! **************************************************************************************************
TYPE hfx_distribution
@ -216,7 +216,7 @@ MODULE hfx_types
REAL(KIND=dp) :: time_other_scf = 0.0_dp
REAL(KIND=dp) :: time_forces = 0.0_dp
INTEGER(int_8) :: ram_counter = 0_int_8
END TYPE
END TYPE hfx_distribution
! **************************************************************************************************
TYPE pair_list_element_type
@ -225,12 +225,12 @@ MODULE hfx_types
INTEGER, DIMENSION(2) :: kind_pair = 0
REAL(KIND=dp) :: r1(3) = 0.0_dp, r2(3) = 0.0_dp
REAL(KIND=dp) :: dist2 = 0.0_dp
END TYPE
END TYPE pair_list_element_type
! **************************************************************************************************
TYPE pair_set_list_type
INTEGER, DIMENSION(2) :: pair = 0
END TYPE
END TYPE pair_set_list_type
! **************************************************************************************************
TYPE pair_list_type
@ -242,13 +242,13 @@ MODULE hfx_types
TYPE hfx_cache_type
INTEGER(int_8), DIMENSION(CACHE_SIZE) :: DATA = 0_int_8
INTEGER :: element_counter = 0
END TYPE
END TYPE hfx_cache_type
! **************************************************************************************************
TYPE hfx_container_node
TYPE(hfx_container_node), POINTER :: next => NULL(), prev => NULL()
INTEGER(int_8), DIMENSION(CACHE_SIZE) :: DATA = 0_int_8
END TYPE
END TYPE hfx_container_node
! **************************************************************************************************
TYPE hfx_container_type
@ -258,7 +258,7 @@ MODULE hfx_types
CHARACTER(LEN=5) :: desc = ""
INTEGER :: unit = -1
CHARACTER(default_path_length) :: filename = ""
END TYPE
END TYPE hfx_container_type
! **************************************************************************************************
TYPE hfx_basis_type
@ -279,30 +279,30 @@ MODULE hfx_types
REAL(dp), DIMENSION(:), POINTER :: set_radius => NULL()
REAL(dp), DIMENSION(:, :), POINTER :: pgf_radius => NULL()
REAL(dp) :: kind_radius = 0.0_dp
END TYPE
END TYPE hfx_basis_type
! **************************************************************************************************
TYPE hfx_basis_info_type
INTEGER :: max_set = 0
INTEGER :: max_sgf = 0
INTEGER :: max_am = 0
END TYPE
END TYPE hfx_basis_info_type
! **************************************************************************************************
TYPE hfx_screen_coeff_type
REAL(dp) :: x(2) = 0.0_dp
END TYPE
END TYPE hfx_screen_coeff_type
! **************************************************************************************************
TYPE hfx_p_kind
REAL(dp), DIMENSION(:, :, :, :), POINTER :: p_kind => NULL()
END TYPE
END TYPE hfx_p_kind
! **************************************************************************************************
TYPE hfx_2D_map
INTEGER, DIMENSION(:), POINTER :: iatom_list => NULL()
INTEGER, DIMENSION(:), POINTER :: jatom_list => NULL()
END TYPE
END TYPE hfx_2D_map
! **************************************************************************************************
TYPE hfx_pgf_image
@ -313,7 +313,7 @@ MODULE hfx_types
REAL(dp) :: R = 0.0_dp
REAL(dp) :: pgf_max = 0.0_dp
REAL(dp), DIMENSION(3) :: bcell = 0.0_dp
END TYPE
END TYPE hfx_pgf_image
! **************************************************************************************************
TYPE hfx_pgf_list
@ -324,7 +324,7 @@ MODULE hfx_types
REAL(dp) :: ZetaInv = 0.0_dp
REAL(dp) :: zeta = 0.0_dp, zetb = 0.0_dp
INTEGER :: ipgf = 0, jpgf = 0
END TYPE
END TYPE hfx_pgf_list
! **************************************************************************************************
TYPE hfx_pgf_product_list
@ -334,20 +334,20 @@ MODULE hfx_types
REAL(dp) :: P(3) = 0.0_dp, Q(3) = 0.0_dp, W(3) = 0.0_dp
REAL(dp) :: AB(3) = 0.0_dp, CD(3) = 0.0_dp
REAL(dp) :: Fm(prim_data_f_size) = 0.0_dp
END TYPE
END TYPE hfx_pgf_product_list
! **************************************************************************************************
TYPE hfx_block_range_type
INTEGER :: istart = 0, iend = 0
INTEGER(int_8) :: cost = 0_int_8
END TYPE
END TYPE hfx_block_range_type
! **************************************************************************************************
TYPE hfx_task_list_type
INTEGER :: thread_id = 0
INTEGER :: bin_id = 0
INTEGER(int_8) :: cost = 0_int_8
END TYPE
END TYPE hfx_task_list_type
TYPE :: hfx_compression_type
TYPE(hfx_container_type), DIMENSION(:), &
@ -363,11 +363,11 @@ MODULE hfx_types
TYPE(hfx_cache_type) :: integral_caches_disk(64) = hfx_cache_type()
TYPE(hfx_container_type), POINTER, &
DIMENSION(:) :: integral_containers_disk => NULL()
END TYPE
END TYPE hfx_compression_type
TYPE :: block_ind_type
INTEGER, DIMENSION(:, :), ALLOCATABLE :: ind
END TYPE
END TYPE block_ind_type
TYPE hfx_ri_type
! input parameters (see input_cp2k_hfx)
@ -470,7 +470,7 @@ MODULE hfx_types
INTEGER :: num_pe = 0
TYPE(hfx_compression_type), DIMENSION(:, :), ALLOCATABLE :: store_3c
END TYPE
END TYPE hfx_ri_type
! **************************************************************************************************
!> \brief stores some data used in construction of Kohn-Sham matrix
@ -1198,7 +1198,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE hfx_ri_init_read_input
! **************************************************************************************************
!> \brief ...
@ -1437,7 +1437,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE hfx_ri_init
! **************************************************************************************************
!> \brief ...
@ -1458,7 +1458,7 @@ CONTAINS
IF (unit_nr > 0) WRITE (UNIT=unit_nr, FMT="(T2,A,T66,F15.2)") &
"RI-HFX PERFORMANCE| DBT flop rate (Gflops / MPI rank):", my_flop_rate
END ASSOCIATE
END SUBROUTINE
END SUBROUTINE hfx_ri_write_stats
! **************************************************************************************************
!> \brief ...
@ -1644,7 +1644,7 @@ CONTAINS
END IF
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE hfx_ri_release
! **************************************************************************************************
!> \brief - This routine allocates and initializes the basis_info and basis_parameter types
@ -2772,7 +2772,7 @@ CONTAINS
"HFX_RI_INFO| Memory reduction factor", ri_data%n_mem_input
END IF
END SUBROUTINE
END SUBROUTINE hfx_print_ri_info
! **************************************************************************************************
!> \brief ...
@ -2867,7 +2867,7 @@ CONTAINS
CALL cp_print_key_finished_output(iw, logger, hfx_section, &
"HF_INFO")
END SUBROUTINE
END SUBROUTINE hfx_print_info
! **************************************************************************************************
!> \brief ...

2
src/input/cp_linked_list_input.F
View file

@ -27,4 +27,4 @@ MODULE cp_linked_list_input
#:endmute
$:inst(nametype1, type1, type1in, type1out, eq, arrayeq, type1arrayEl, arrayEl, private_routines, default_init)
END MODULE
END MODULE cp_linked_list_input

2
src/input_cp2k_hfx.F
View file

@ -815,6 +815,6 @@ CONTAINS
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE
END SUBROUTINE create_hf_ri_section
END MODULE input_cp2k_hfx

2
src/input_cp2k_loc.F
View file

@ -542,4 +542,4 @@ CONTAINS
CALL section_release(print_key2)
END SUBROUTINE create_wannier_states_section
END MODULE
END MODULE input_cp2k_loc

14
src/input_cp2k_mp2.F
View file

@ -1174,7 +1174,7 @@ CONTAINS
CALL section_add_subsection(section, gw_dos_section)
CALL section_release(gw_dos_section)
END SUBROUTINE
END SUBROUTINE create_print_section
! **************************************************************************************************
!> \brief ...
@ -1282,7 +1282,7 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE
END SUBROUTINE create_periodic_gw_correction_section
! **************************************************************************************************
!> \brief ...
@ -1439,7 +1439,7 @@ CONTAINS
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE
END SUBROUTINE create_bse_section
SUBROUTINE create_bse_screening_section(section)
TYPE(section_type), POINTER :: section
@ -1627,7 +1627,7 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE
END SUBROUTINE create_bse_spectrum_section
! **************************************************************************************************
!> \brief ...
@ -1721,7 +1721,7 @@ CONTAINS
type_of_var=real_t, default_r_val=-1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE
END SUBROUTINE create_bse_iterat_section
! **************************************************************************************************
!> \brief ...
@ -1757,7 +1757,7 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE
END SUBROUTINE create_ic_section
! **************************************************************************************************
!> \brief ...
@ -2022,7 +2022,7 @@ CONTAINS
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE
END SUBROUTINE create_low_scaling
! **************************************************************************************************
!> \brief ...

26
src/kg_vertex_coloring_methods.F
View file

@ -155,7 +155,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE kg_create_graph
! greedy algorithm
! **************************************************************************************************
@ -206,7 +206,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE color_graph_greedy
! prints the subset info to the screen - useful for vmd visualization
! note that the index starts with '0' and not with '1'
@ -253,7 +253,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE print_subsets
! **************************************************************************************************
!> \brief ...
@ -272,7 +272,7 @@ CONTAINS
value = (huge_4 - INT(dsat, KIND=int_8))*huge_4 + huge_4 - degree
END FUNCTION
END FUNCTION kg_get_value
! **************************************************************************************************
!> \brief ...
@ -300,7 +300,7 @@ CONTAINS
DEALLOCATE (values)
END SUBROUTINE
END SUBROUTINE kg_cp_heap_fill
! **************************************************************************************************
!> \brief ...
@ -328,7 +328,7 @@ CONTAINS
END IF
END SUBROUTINE
END SUBROUTINE kg_update_node
! Subroutine revised by Samuel Andermatt (2013.11)
! **************************************************************************************************
@ -438,7 +438,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE kg_dsatur
! **************************************************************************************************
!> \brief Checks if the color of two nodes can be exchanged legally
@ -487,7 +487,7 @@ CONTAINS
END IF
END DO
END SUBROUTINE
END SUBROUTINE kg_check_switch
! **************************************************************************************************
!> \brief An algorithm that works on an already colored graph and tries to
@ -558,7 +558,7 @@ CONTAINS
DEALLOCATE (color_present)
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE kg_pair_switching
! **************************************************************************************************
!> \brief ...
@ -596,7 +596,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE check_coloring
! **************************************************************************************************
!> \brief ...
@ -615,7 +615,7 @@ CONTAINS
END DO
DEALLOCATE (graph)
END SUBROUTINE
END SUBROUTINE deallocate_graph
! **************************************************************************************************
!> \brief ...
@ -698,6 +698,6 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE kg_vertex_coloring
END MODULE
END MODULE kg_vertex_coloring_methods

16
src/kpoint_coulomb_2c.F
View file

@ -53,7 +53,7 @@ MODULE kpoint_coulomb_2c
TYPE two_d_util_type
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: block
END TYPE
END TYPE two_d_util_type
CONTAINS
@ -395,7 +395,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE deallocate_blocks_v_kp
! **************************************************************************************************
!> \brief ...
@ -418,7 +418,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE deallocate_blocks_v_L
! **************************************************************************************************
!> \brief ...
@ -472,7 +472,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE allocate_blocks_v_L
! **************************************************************************************************
!> \brief ...
@ -540,7 +540,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE allocate_blocks_v_kp
! **************************************************************************************************
!> \brief ...
@ -631,7 +631,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE get_factor_and_xyz_min_max
! **************************************************************************************************
!> \brief ...
@ -661,7 +661,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE allocate_tmp
! **************************************************************************************************
!> \brief ...
@ -681,7 +681,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE deallocate_tmp
! **************************************************************************************************
!> \brief ...

6
src/libint_2c_3c.F
View file

@ -53,14 +53,14 @@ MODULE libint_2c_3c
REAL(dp) :: ZetaInv = 0.0_dp, EtaInv = 0.0_dp, ZetapEtaInv = 0.0_dp, Rho = 0.0_dp
REAL(dp), DIMENSION(3) :: W = 0.0_dp
REAL(dp), DIMENSION(prim_data_f_size) :: Fm = 0.0_dp
END TYPE
END TYPE params_2c
TYPE :: params_3c
INTEGER :: m_max = 0
REAL(dp) :: ZetaInv = 0.0_dp, EtaInv = 0.0_dp, ZetapEtaInv = 0.0_dp, Rho = 0.0_dp
REAL(dp), DIMENSION(3) :: Q = 0.0_dp, W = 0.0_dp
REAL(dp), DIMENSION(prim_data_f_size) :: Fm = 0.0_dp
END TYPE
END TYPE params_3c
! A potential type based on the hfx_potential_type concept, but only for implemented
! 2- and 3-center operators
@ -71,7 +71,7 @@ MODULE libint_2c_3c
CHARACTER(default_path_length) :: filename = ""
REAL(dp) :: scale_coulomb = 0.0_dp ! Only, for WFC methods
REAL(dp) :: scale_longrange = 0.0_dp ! Only, for WFC methods
END TYPE
END TYPE libint_potential_type
CONTAINS

42
src/libint_wrapper.F
View file

@ -74,7 +74,7 @@ MODULE libint_wrapper
#else
INTEGER :: unused = -1
#endif
END TYPE
END TYPE cp_libint_t
CONTAINS
@ -144,7 +144,7 @@ CONTAINS
CPABORT("This CP2K executable has not been linked against the required library libint.")
#endif
END SUBROUTINE
END SUBROUTINE cp_libint_set_params_eri_screen
SUBROUTINE cp_libint_set_params_eri_deriv(libint, A, B, C, D, P, Q, W, zeta_A, zeta_B, zeta_C, zeta_D, &
ZetaInv, EtaInv, ZetapEtaInv, Rho, m_max, F)
@ -241,7 +241,7 @@ CONTAINS
CPABORT("This CP2K executable has not been linked against the required library libint.")
#endif
END SUBROUTINE
END SUBROUTINE cp_libint_set_params_eri_deriv
SUBROUTINE cp_libint_set_params_eri(libint, A, B, C, D, ZetaInv, EtaInv, ZetapEtaInv, Rho, P, Q, W, m_max, F)
TYPE(cp_libint_t) :: libint
@ -309,7 +309,7 @@ CONTAINS
CPABORT("This CP2K executable has not been linked against the required library libint.")
#endif
END SUBROUTINE
END SUBROUTINE cp_libint_set_params_eri
! **************************************************************************************************
!> \brief ...
!> \param n_d ...
@ -496,7 +496,7 @@ CONTAINS
CPABORT("This CP2K executable has not been linked against the required library libint.")
#endif
END SUBROUTINE
END SUBROUTINE cp_libint_get_2eris
! **************************************************************************************************
!> \brief ...
@ -560,7 +560,7 @@ CONTAINS
CPABORT("This CP2K executable has not been linked against the required library libint.")
#endif
END FUNCTION
END FUNCTION get_ssss_f_val
SUBROUTINE cp_libint_init_eri(lib, max_am)
TYPE(cp_libint_t) :: lib
@ -572,7 +572,7 @@ CONTAINS
MARK_USED(max_am)
CPABORT("This CP2K executable has not been linked against the required library libint.")
#endif
END SUBROUTINE
END SUBROUTINE cp_libint_init_eri
SUBROUTINE cp_libint_set_contrdepth(lib, contrdepth)
TYPE(cp_libint_t) :: lib
@ -590,7 +590,7 @@ CONTAINS
CPABORT("This CP2K executable has not been linked against the required library libint.")
#endif
END SUBROUTINE
END SUBROUTINE cp_libint_set_contrdepth
SUBROUTINE cp_libint_init_eri1(lib, max_am)
TYPE(cp_libint_t) :: lib
@ -602,7 +602,7 @@ CONTAINS
MARK_USED(max_am)
CPABORT("This CP2K executable has not been linked against the required library libint.")
#endif
END SUBROUTINE
END SUBROUTINE cp_libint_init_eri1
SUBROUTINE cp_libint_init_3eri(lib, max_am)
TYPE(cp_libint_t) :: lib
@ -614,7 +614,7 @@ CONTAINS
MARK_USED(max_am)
CPABORT("This CP2K executable has not been linked against the required library libint.")
#endif
END SUBROUTINE
END SUBROUTINE cp_libint_init_3eri
SUBROUTINE cp_libint_init_3eri1(lib, max_am)
TYPE(cp_libint_t) :: lib
@ -626,7 +626,7 @@ CONTAINS
MARK_USED(max_am)
CPABORT("This CP2K executable has not been linked against the required library libint.")
#endif
END SUBROUTINE
END SUBROUTINE cp_libint_init_3eri1
SUBROUTINE cp_libint_init_2eri1(lib, max_am)
TYPE(cp_libint_t) :: lib
@ -638,7 +638,7 @@ CONTAINS
MARK_USED(max_am)
CPABORT("This CP2K executable has not been linked against the required library libint.")
#endif
END SUBROUTINE
END SUBROUTINE cp_libint_init_2eri1
SUBROUTINE cp_libint_init_2eri(lib, max_am)
TYPE(cp_libint_t) :: lib
@ -650,7 +650,7 @@ CONTAINS
MARK_USED(max_am)
CPABORT("This CP2K executable has not been linked against the required library libint.")
#endif
END SUBROUTINE
END SUBROUTINE cp_libint_init_2eri
SUBROUTINE cp_libint_cleanup_eri(lib)
TYPE(cp_libint_t) :: lib
@ -660,7 +660,7 @@ CONTAINS
MARK_USED(lib)
CPABORT("This CP2K executable has not been linked against the required library libint.")
#endif
END SUBROUTINE
END SUBROUTINE cp_libint_cleanup_eri
SUBROUTINE cp_libint_cleanup_eri1(lib)
TYPE(cp_libint_t) :: lib
@ -670,7 +670,7 @@ CONTAINS
MARK_USED(lib)
CPABORT("This CP2K executable has not been linked against the required library libint.")
#endif
END SUBROUTINE
END SUBROUTINE cp_libint_cleanup_eri1
SUBROUTINE cp_libint_cleanup_3eri(lib)
TYPE(cp_libint_t) :: lib
@ -680,7 +680,7 @@ CONTAINS
MARK_USED(lib)
CPABORT("This CP2K executable has not been linked against the required library libint.")
#endif
END SUBROUTINE
END SUBROUTINE cp_libint_cleanup_3eri
SUBROUTINE cp_libint_cleanup_3eri1(lib)
TYPE(cp_libint_t) :: lib
@ -690,7 +690,7 @@ CONTAINS
MARK_USED(lib)
CPABORT("This CP2K executable has not been linked against the required library libint.")
#endif
END SUBROUTINE
END SUBROUTINE cp_libint_cleanup_3eri1
SUBROUTINE cp_libint_cleanup_2eri1(lib)
TYPE(cp_libint_t) :: lib
@ -700,7 +700,7 @@ CONTAINS
MARK_USED(lib)
CPABORT("This CP2K executable has not been linked against the required library libint.")
#endif
END SUBROUTINE
END SUBROUTINE cp_libint_cleanup_2eri1
SUBROUTINE cp_libint_cleanup_2eri(lib)
TYPE(cp_libint_t) :: lib
@ -710,7 +710,7 @@ CONTAINS
MARK_USED(lib)
CPABORT("This CP2K executable has not been linked against the required library libint.")
#endif
END SUBROUTINE
END SUBROUTINE cp_libint_cleanup_2eri
SUBROUTINE cp_libint_static_init()
#if(__LIBINT)
@ -718,7 +718,7 @@ CONTAINS
#else
CPABORT("This CP2K executable has not been linked against the required library libint.")
#endif
END SUBROUTINE
END SUBROUTINE cp_libint_static_init
SUBROUTINE cp_libint_static_cleanup()
#if(__LIBINT)
@ -726,6 +726,6 @@ CONTAINS
#else
CPABORT("This CP2K executable has not been linked against the required library libint.")
#endif
END SUBROUTINE
END SUBROUTINE cp_libint_static_cleanup
END MODULE libint_wrapper

2
src/manybody_gal21.F
View file

@ -378,7 +378,7 @@ CONTAINS
"PRINT%PROGRAM_RUN_INFO")
END IF
END SUBROUTINE
END SUBROUTINE angular
! **************************************************************************************************
!> \brief forces generated by the GAL2119 potential

4
src/metadynamics.F
View file

@ -191,7 +191,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE metadyn_initialise_plumed
! **************************************************************************************************
!> \brief makes sure PLUMED is shut down cleanly
@ -210,7 +210,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE metadyn_finalise_plumed
! **************************************************************************************************
!> \brief General driver for applying metadynamics

12
src/minimax/minimax_exp_gw.F
View file

@ -82,7 +82,7 @@ CONTAINS
E_ratio = 1.0_dp
END IF
aw(:) = aw(:)*E_ratio
END SUBROUTINE
END SUBROUTINE rescale_grid
! **************************************************************************************************
!> \brief ...
@ -1180,7 +1180,7 @@ CONTAINS
2.5445132697805617_dp, &
4.694880341120372_dp]
END IF
END SUBROUTINE
END SUBROUTINE get_coeff_26
! **************************************************************************************************
!> \brief ...
@ -2880,7 +2880,7 @@ CONTAINS
2.625732716141634_dp, &
4.78747600908045_dp]
END IF
END SUBROUTINE
END SUBROUTINE get_coeff_28
! **************************************************************************************************
!> \brief ...
@ -4697,7 +4697,7 @@ CONTAINS
2.7023644845108916_dp, &
4.874923027763007_dp]
END IF
END SUBROUTINE
END SUBROUTINE get_coeff_30
! **************************************************************************************************
!> \brief ...
@ -5969,7 +5969,7 @@ CONTAINS
2.7738272660229994_dp, &
4.9565545529977175_dp]
END IF
END SUBROUTINE
END SUBROUTINE get_coeff_32
! **************************************************************************************************
!> \brief ...
@ -6547,6 +6547,6 @@ CONTAINS
2.848850144582029_dp, &
5.042342061181277_dp]
END IF
END SUBROUTINE
END SUBROUTINE get_coeff_34
END MODULE minimax_exp_gw

2
src/molsym.F
View file

@ -1757,7 +1757,7 @@ CONTAINS
d = SQRT(SUM((a - b)**2))
END FUNCTION
END FUNCTION dist
! **************************************************************************************************
!> \brief Write atomic coordinates to output unit iw.
!> \param coord ...

2
src/motion/bfgs_optimizer.F
View file

@ -1148,7 +1148,7 @@ CONTAINS
REAL(KIND=dp) :: d, rho, deriv
deriv = 0.45_dp*rho*(r1(i)*r1(j))/d**2
END FUNCTION
END FUNCTION dist_second_deriv
! **************************************************************************************************
!> \brief ...

6
src/motion/pint_gle.F
View file

@ -44,7 +44,7 @@ CONTAINS
pint_env%e_gle = pint_env%e_gle + pint_env%gle%nvt(i)%thermostat_energy
END DO
END IF
END SUBROUTINE
END SUBROUTINE pint_calc_gle_energy
! **************************************************************************************************
!> \brief ...
@ -139,5 +139,5 @@ CONTAINS
pint_env%e_kin_t = 0.0_dp
DEALLOCATE (e_tmp, s_tmp, h_tmp)
CALL timestop(handle)
END SUBROUTINE
END MODULE
END SUBROUTINE pint_gle_step
END MODULE pint_gle

2
src/motion/pint_piglet.F
View file

@ -563,7 +563,7 @@ CONTAINS
END DO
END DO
END SUBROUTINE
END SUBROUTINE a_mat_to_cp2k
! ***************************************************************************
!> \brief adjust the unit of C MAT for piglet
!> \param c_mat ...

2
src/motion/pint_pile.F
View file

@ -191,4 +191,4 @@ CONTAINS
END IF
END SUBROUTINE pint_calc_pile_energy
END MODULE
END MODULE pint_pile

2
src/motion/pint_qtb.F
View file

@ -967,4 +967,4 @@ CONTAINS
CALL fft_destroy_plan(plan)
END SUBROUTINE pint_qtb_fft
END MODULE
END MODULE pint_qtb

4
src/mp2_eri_gpw.F
View file

@ -343,7 +343,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE mp2_eri_2c_integrate_gpw
! **************************************************************************************************
!> \brief Integrates the potential of a RI function obtaining the forces and stress tensor
@ -937,7 +937,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE integrate_potential
! **************************************************************************************************
!> \brief Prepares GPW calculation for RI-MP2/RI-RPA

2
src/mp2_gpw.F
View file

@ -1278,7 +1278,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE create_matrix_P
! **************************************************************************************************
!> \brief ...

2
src/mp2_gpw_method.F
View file

@ -587,7 +587,7 @@ CONTAINS
! Mb
mem_try = mem_try*8.0D+00/1024.0D+00**2
END SUBROUTINE
END SUBROUTINE estimate_memory_usage
! **************************************************************************************************
!> \brief ...

4
src/mp2_grids.F
View file

@ -1507,7 +1507,7 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE gap_and_max_eig_diff_kpoints
! **************************************************************************************************
!> \brief returns minimal and maximal energy values for the E_range for the minimax grid selection
@ -1585,6 +1585,6 @@ CONTAINS
END IF
CALL timestop(handle)
END SUBROUTINE
END SUBROUTINE determine_energy_range
END MODULE mp2_grids

2
src/mp2_integrals.F
View file

@ -1238,7 +1238,7 @@ CONTAINS
CALL cp_fm_release(intermed_mat%fm_BIb_jb)
DEALLOCATE (intermed_mat%local_col_row_info)
END SUBROUTINE
END SUBROUTINE release_intermediate_matrices
! **************************************************************************************************
!> \brief ...

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