Fix end of files.

.github/workflows/CI.yml

@@ -1,6 +1,6 @@
 name: Testing suite
 
-on: 
+on:
   schedule:
     - cron: "0 11 * * 1"
   push:

CITATION.cff

@@ -16,7 +16,7 @@ repository-code: 'https://github.com/irukoa/WannInt'
 url: 'https://github.com/irukoa/WannInt'
 abstract: >-
   Wannier Interpolation. A Fortran library with utilities
-  to compute the resolution of quantum mechanical 
+  to compute the resolution of quantum mechanical
   operators in the Brillouin zone of a crystal.
 keywords:
   - Fortran

README.md

@@ -227,7 +227,7 @@ where
 - `logical, optional, intent(in) :: all` if present and true, all the derivatives of the Hamiltonian from 0 up to derivative are computed.
 - `H` is the output value.
   - If `derivative` and `all` are not present, `H` is `complex(dp) :: H(Cr%num_bands(), Cr%num_bands())` and represents the Hamiltonian $H_{nm}(\textbf{k})$.
-  - If `derivative = n` is present and `all` is not present, `H` is MAC's `complex_dp` `type(container) :: H` and stores the Hamiltonians $n$ th derivative $H_{nm}^{lp\cdots }(\textbf{k})$. The container represents an array with shape `(Cr%num_bands(), Cr%num_bands(), 3, ..., 3)` where the number of indices is $n + 2$. 
+  - If `derivative = n` is present and `all` is not present, `H` is MAC's `complex_dp` `type(container) :: H` and stores the Hamiltonians $n$ th derivative $H_{nm}^{lp\cdots }(\textbf{k})$. The container represents an array with shape `(Cr%num_bands(), Cr%num_bands(), 3, ..., 3)` where the number of indices is $n + 2$.
   - If `derivative = n` is present and `all` is present and `true`, `H` is MAC's `complex_dp` `type(container), allocatable :: H(:)` and stores, in each index, the Hamiltonians $n$ th derivative $H_{nm}^{lp\cdots }(\textbf{k})$. Each container `H(i)` represents an array with shape `(Cr%num_bands(), Cr%num_bands(), 3, ..., 3)` where the number of indices is $n + 2$. The Hamiltonian (no derivative) is stored in `H(1)`.
   - If `derivative = n` is present and `all` is present and `false`, `H` is MAC's `complex_dp` `type(container), allocatable :: H(:)` and stores, in the first index if the container, the Hamiltonians $n$ th derivative.
 
@@ -251,7 +251,7 @@ where
 - `logical, optional, intent(in) :: all` if present and true, all the derivatives of the Berry connection from 0 up to derivative are computed.
 - `A` is the output value.
   - If `derivative` and `all` are not present, `A` is `complex(dp) :: H(Cr%num_bands(), Cr%num_bands(), 3)` and represents the Berry connection $A_{nm}^{j}(\textbf{k})$.
-  - If `derivative = n` is present and `all` is not present, `A` is MAC's `complex_dp` `type(container) :: A` and stores the Berry connection $n$ th derivative $A_{nm}^{j \ lp\cdots }(\textbf{k})$. The container represents an array with shape `(Cr%num_bands(), Cr%num_bands(), 3, 3, ..., 3)` where the number of indices is $n + 3$. 
+  - If `derivative = n` is present and `all` is not present, `A` is MAC's `complex_dp` `type(container) :: A` and stores the Berry connection $n$ th derivative $A_{nm}^{j \ lp\cdots }(\textbf{k})$. The container represents an array with shape `(Cr%num_bands(), Cr%num_bands(), 3, 3, ..., 3)` where the number of indices is $n + 3$.
   - If `derivative = n` is present and `all` is present and `true`, `A` is MAC's `complex_dp` `type(container), allocatable :: A(:)` and stores, in each index, the Berry connection's $n$ th derivative $A_{nm}^{j \ lp\cdots }(\textbf{k})$. Each container `A(i)` represents an array with shape `(Cr%num_bands(), Cr%num_bands(), 3, 3, ..., 3)` where the number of indices is $n + 3$. The Berry connection (no derivative) is stored in `A(1)`.
   - If `derivative = n` is present and `all` is present and `false`, `A` is MAC's `complex_dp` `type(container), allocatable :: A(:)` and stores, in the first index if the container, the Berry connection's $n$ th derivative.
 
@@ -270,7 +270,7 @@ delta = dirac_delta(x, smr)
 where
 - `real(dp), intent(in)  :: x, smr` are the evaluation point $x$ and smearing $\sigma$, respectively.
 - `real(dp) :: delta` is an approximation to $\delta(x)$.
-  
+
 ## Subspace degeneracy calculator
 
 The library includes a utility to calculate the degeneracy of subspaces. It can be called by

app/runtime_error_detection/Randomized.F90

@@ -125,7 +125,7 @@ subroutine random_exec_h_b1(nbnd, nr, nder)
     write (error_unit, fmt="(A)") "All variables allocated."
     alloc_container_res = dummy%hamiltonian(kpt=[0.0_wp, 0.0_wp, 0.0_wp], derivative=nder, all=.true.)
     if (abs(abs(alloc_container_res(1)%cdp_storage(1))/real(dummy%nrpts()) - 1.0_wp) > tol*epsilon(1.0_wp)) &
-    error stop "Mismatch with reference."
+      error stop "Mismatch with reference."
 
   end subroutine random_exec_h_b1
 
@@ -162,7 +162,7 @@ subroutine random_exec_h_b2(nbnd, nr, nder)
     write (error_unit, fmt="(A)") "All variables allocated."
     contained_res = dummy%hamiltonian(kpt=[0.0_wp, 0.0_wp, 0.0_wp], derivative=nder)
     if (abs(abs(contained_res%cdp_storage(1))/real(dummy%nrpts())) > tol*epsilon(1.0_wp)) &
-    error stop "Mismatch with reference."
+      error stop "Mismatch with reference."
 
   end subroutine random_exec_h_b2
 
@@ -197,8 +197,8 @@ subroutine random_exec_h_b3(nbnd, nr)
 
     write (error_unit, fmt="(A)") "All variables allocated."
     resH = dummy%hamiltonian(kpt=[0.0_wp, 0.0_wp, 0.0_wp])
-    if(abs(abs(resH(1, 1))/real(dummy%nrpts()) - 1.0_wp) > tol*epsilon(1.0_wp)) &
-    error stop "Mismatch with reference."
+    if (abs(abs(resH(1, 1))/real(dummy%nrpts()) - 1.0_wp) > tol*epsilon(1.0_wp)) &
+      error stop "Mismatch with reference."
 
   end subroutine random_exec_h_b3
 
@@ -233,8 +233,8 @@ subroutine random_exec_a_b1(nbnd, nr, nder)
 
     write (error_unit, fmt="(A)") "All variables allocated."
     alloc_container_res = dummy%berry_connection(kpt=[0.0_wp, 0.0_wp, 0.0_wp], derivative=nder, all=.true.)
-    if(abs(abs(alloc_container_res(1)%cdp_storage(1))/real(dummy%nrpts()) - 1.0_wp) > tol*epsilon(1.0_wp)) &
-    error stop "Mismatch with reference."
+    if (abs(abs(alloc_container_res(1)%cdp_storage(1))/real(dummy%nrpts()) - 1.0_wp) > tol*epsilon(1.0_wp)) &
+      error stop "Mismatch with reference."
 
   end subroutine random_exec_a_b1
 
@@ -270,8 +270,8 @@ subroutine random_exec_a_b2(nbnd, nr, nder)
 
     write (error_unit, fmt="(A)") "All variables allocated."
     contained_res = dummy%berry_connection(kpt=[0.0_wp, 0.0_wp, 0.0_wp], derivative=nder)
-    if(abs(abs(contained_res%cdp_storage(1))/real(dummy%nrpts())) > tol*epsilon(1.0_wp)) &
-    error stop "Mismatch with reference."
+    if (abs(abs(contained_res%cdp_storage(1))/real(dummy%nrpts())) > tol*epsilon(1.0_wp)) &
+      error stop "Mismatch with reference."
 
   end subroutine random_exec_a_b2
 
@@ -306,8 +306,8 @@ subroutine random_exec_a_b3(nbnd, nr)
 
     write (error_unit, fmt="(A)") "All variables allocated."
     resA = dummy%berry_connection(kpt=[0.0_wp, 0.0_wp, 0.0_wp])
-    if(abs(abs(resA(1, 1, 1))/real(dummy%nrpts()) - 1.0_wp) > tol*epsilon(1.0_wp)) &
-    error stop "Mismatch with reference."
+    if (abs(abs(resA(1, 1, 1))/real(dummy%nrpts()) - 1.0_wp) > tol*epsilon(1.0_wp)) &
+      error stop "Mismatch with reference."
 
   end subroutine random_exec_a_b3
 

src/WannInt.F90

@@ -6,8 +6,8 @@ module WannInt
   use WannInt_kinds, only: wp => dp
   use WannInt_definitions, only: cmplx_0, cmplx_i, pi
   use WannInt_utilities, only: diagonalize, dirac_delta, &
-                               deg_list, schur, &
-                               SVD, expsh, logu
+    deg_list, schur, &
+    SVD, expsh, logu
   use MAC, only: container_specifier, container
 
   implicit none

src/WannInt_utilities.F90

@@ -2,7 +2,7 @@ module WannInt_utilities
 
   use WannInt_kinds, only: wp => dp
   use WannInt_definitions, only: cmplx_0, cmplx_1, cmplx_i, &
-                                 pi
+    pi
 
   implicit none
 
@@ -179,7 +179,7 @@ pure function deg_list(eig, degen_thr)
     integer :: i, j, dim
 
     if (degen_thr < 0.0_wp) error stop &
-    "WannInt: Error #3: 'degen_thr' must be a positive real."
+      "WannInt: Error #3: 'degen_thr' must be a positive real."
 
     deg_list = 0
     dim = size(eig)
@@ -223,10 +223,10 @@ subroutine schur(matrix, Z, S, T)
     !==============================================!
 
     complex(wp), intent(in)  :: matrix(:, :)
-    complex(wp), intent(out) :: Z(size(matrix(:, 1)), size(matrix(1, :))) 
+    complex(wp), intent(out) :: Z(size(matrix(:, 1)), size(matrix(1, :)))
 
     complex(wp), optional, intent(out) :: S(size(matrix(:, 1)), size(matrix(1, :)))
-    complex(wp), optional, intent(out) :: T(size(matrix(:, 1)))     
+    complex(wp), optional, intent(out) :: T(size(matrix(:, 1)))
 
     complex(wp)              :: B(size(matrix(:, 1)), size(matrix(1, :)))
     complex(wp)              :: eig(size(matrix(:, 1)))
@@ -356,7 +356,7 @@ function expsh(matrix)
 
     integer :: i
 
-    call diagonalize(matrix = -cmplx_i*matrix, P = P, D = D)
+    call diagonalize(matrix=-cmplx_i*matrix, P=P, D=D)
 
     do i = 1, size(matrix(:, 1))
       D(i, i) = exp(cmplx_i*D(i, i))
@@ -385,7 +385,7 @@ function logu(matrix)
 
     integer :: i
 
-    call schur(matrix = matrix, Z = Z, S = S)
+    call schur(matrix=matrix, Z=Z, S=S)
 
     do i = 1, size(matrix(:, 1))
       S(i, i) = log(S(i, i))

test/suites/Extra_Utilities_Suite.F90

@@ -2,8 +2,8 @@ module Extra_Utilities_Suite
   use WannInt_kinds, only: wp => dp
   use WannInt_definitions, only: cmplx_i, pi
   use WannInt_utilities, only: diagonalize, &
-                               dirac_delta, deg_list, &
-                               schur, SVD, expsh, logu
+    dirac_delta, deg_list, &
+    schur, SVD, expsh, logu
   use WannInt, only: crystal
   use testdrive, only: new_unittest, unittest_type, error_type
   implicit none
@@ -33,7 +33,7 @@ subroutine test_dirac_delta(error)
     x = 0.01_wp
     smr = 0.1_wp
 
-    if(abs(dirac_delta(x, smr) - 3.9695254747701179_wp)>tol*epsilon(1.0_wp)) then
+    if (abs(dirac_delta(x, smr) - 3.9695254747701179_wp) > tol*epsilon(1.0_wp)) then
       allocate (error)
       return
     endif
@@ -64,14 +64,14 @@ subroutine test_deg_list(error)
     call diagonalize(matrix=H, P=R, eig=eig)
 
     dg_lts = deg_list(eig, 0.0001_wp)
-    if(dg_lts(2)/=3) then
+    if (dg_lts(2) /= 3) then
       allocate (error)
       return
     endif
 
     eig = 0.0_wp
     dg_lts = deg_list(eig, 0.0001_wp)
-    if(dg_lts(1)/=Si%num_bands()) then
+    if (dg_lts(1) /= Si%num_bands()) then
       allocate (error)
       return
     endif
@@ -97,9 +97,9 @@ subroutine test_SVD(error)
 
     matches = 0
     do i = 1, 3
-      if(abs(eig(i)) < tol*epsilon(1.0_wp)) matches = matches + 1
+      if (abs(eig(i)) < tol*epsilon(1.0_wp)) matches = matches + 1
     enddo
-    if(matches /= 1) then
+    if (matches /= 1) then
       allocate (error)
       return
     endif
@@ -118,37 +118,35 @@ subroutine test_exp_and_log(error)
     call random_seed()
     call random_number(nr)
 
-    n = nint(2.0_wp + 28.0_wp * nr)
+    n = nint(2.0_wp + 28.0_wp*nr)
     n = 30
 
-    allocate(rnd1(n, n), rnd2(n, n), eig(n), m(n, n), res(n, n), p(n, n))
+    allocate (rnd1(n, n), rnd2(n, n), eig(n), m(n, n), res(n, n), p(n, n))
 
     call random_number(rnd1)
-    rnd1 = 1.0_wp + 9.0_wp * rnd1
+    rnd1 = 1.0_wp + 9.0_wp*rnd1
     call random_number(rnd2)
-    rnd2 = 1.0_wp + 9.0_wp * rnd2
+    rnd2 = 1.0_wp + 9.0_wp*rnd2
 
     m = cmplx(rnd1, rnd2, wp)
     m = (m - conjg(transpose(m)))/2.0_wp
-    call diagonalize(matrix = cmplx_i*m, P = p, eig = eig)
+    call diagonalize(matrix=cmplx_i*m, P=p, eig=eig)
     sv = eig(1)
 
-    res = logu(matrix = expsh(matrix = m))
-    call diagonalize(matrix = cmplx_i*res, P = p, eig = eig)
+    res = logu(matrix=expsh(matrix=m))
+    call diagonalize(matrix=cmplx_i*res, P=p, eig=eig)
 
     matches = 0
     do i = 1, n
-      if(abs(aimag(log(exp(cmplx_i*sv))) - eig(i))< 1.0E-5_wp) matches = matches + 1
+      if (abs(aimag(log(exp(cmplx_i*sv))) - eig(i)) < 1.0E-5_wp) matches = matches + 1
     enddo
-    if(matches < 1) then
+    if (matches < 1) then
       allocate (error)
       return
     endif
 
-    deallocate(rnd1, rnd2, eig, m, res, p)
+    deallocate (rnd1, rnd2, eig, m, res, p)
 
   end subroutine test_exp_and_log
 
-
-
-end module Extra_Utilities_Suite
+end module Extra_Utilities_Suite