ENH: Update fortran modules.

include/ecx.h

@@ -14,40 +14,29 @@
 extern char* ecx_get_version(void);
 
 
-/* ---------------------------------------------------------------------------------------------- */
 ADD_IMPORT extern const double ecx_core_PI; 
 ADD_IMPORT extern const double ecx_core_T_K; 
 void ecx_core_nm2eV(double *lambda, double *E, size_t n); 
 void ecx_core_kTe(double *U, double *kTE, size_t n); 
-/* ---------------------------------------------------------------------------------------------- */
 
 
-/* ---------------------------------------------------------------------------------------------- */
-extern double ecx_kinetics_capi_nernst(double E0, int z, 
+extern double ecx_kinetics_nernst(double E0, int z, 
                                        double *aox, double *vox, size_t nox, 
                                        double *ared, double *vred, size_t nred, 
                                        double T);
 
-extern void ecx_kinetics_capi_sbv(double *U, double OCV, double j0, 
+extern void ecx_kinetics_sbv(double *U, double OCV, double j0, 
                                   double aa, double ac, double za, double zc,
                                   double A, double T, double *i, size_t n);
 
-extern void ecx_kinetics_capi_bv(double *U, double OCV, double j0, double jdla, double jdlc,
+extern void ecx_kinetics_bv(double *U, double OCV, double j0, double jdla, double jdlc,
                         double aa, double ac, double za, double zc,
                         double A, double T, double *i, size_t n);
-/* ---------------------------------------------------------------------------------------------- */
 
 
-/* ---------------------------------------------------------------------------------------------- */
-extern void ecx_capi_zr(double *w, double R, size_t n, ecx_cdouble *Z);
-extern void ecx_capi_zc(double *w, double C, size_t n, ecx_cdouble *Z);
-extern void ecx_capi_zl(double *w, double L, size_t n, ecx_cdouble *Z);
-extern void ecx_capi_zcpe(double *w, double Q, double a, size_t n, ecx_cdouble *Z);
-extern void ecx_capi_zw(double *w, double s, size_t n, ecx_cdouble *Z);
 extern void ecx_eis_z(double *p, double *w, ecx_cdouble *z, 
                       char e, size_t k, size_t n, 
                       int *errstat, char *(*errmsg)); 
-/* ---------------------------------------------------------------------------------------------- */
 
 #endif
 

src/capi.f90

@@ -3,5 +3,5 @@ module capi
     use capi__version
     use capi__eis
     use capi__kinetics
-
+    use capi__core
 end module

src/capi_core.f90

@@ -0,0 +1,35 @@
+module capi__core
+    use iso_c_binding, only: c_double, c_size_t
+    use ecx__core, only: nm2eV, kTe
+    implicit none
+
+contains
+
+pure subroutine capi_nm2eV(lambda, E, n)bind(C, name="ecx_core_nm2eV")
+    !! Convert wavelength to energy
+
+    integer(c_size_t), intent(in), value :: n
+        !! Size of lambda and E.
+    real(c_double), intent(in) :: lambda(n)
+        !! Wavelength in nm.
+    real(c_double), intent(out) :: E(n)
+        !! Energy in eV.
+    E = nm2eV(lambda)
+
+end subroutine
+
+pure subroutine capi_kTe(T, kTe_, n)bind(C, name="ecx_core_kTe")
+    !! Compute the thermal voltage.
+
+    integer(c_size_t), intent(in), value :: n
+        !! Size of T and kTe.
+    real(c_double), intent(in) :: T(n)
+        !! Temperature in °C.
+    real(c_double), intent(out) :: kTe_(n)
+        !! Thermal voltage in V.
+
+    kTe_ = kTe(T)
+
+end subroutine
+
+end module

src/capi_eis.f90

@@ -1,10 +1,23 @@
 module capi__eis
+    !! EIS: CAPI.
+    use iso_c_binding, only: c_size_t, &
+                             c_int,    &
+                             c_double, &
+                             c_double_complex, &
+                             c_char,   &
+                             c_ptr,    &
+                             c_null_char, &
+                             c_loc
     use ecx__eis
     implicit none
 
+    character(len=:), allocatable, target :: errmsg_c
+
+contains
+
 subroutine capi_z(p, w, zout, e, k, n, errstat, errmsg)bind(C, name="ecx_eis_z")
     !! Compute the complex impedance for the given element.
-    implicit none
+
     integer(c_size_t), intent(in), value :: n
         !! Size of w
     integer(c_size_t), intent(in), value :: k

src/capi_kinetics.f90

@@ -1,14 +1,14 @@
 module capi__kinetics    
     !! Kinetics: C API.
-    use stdlib_kinds, only, dp, int32
+    use stdlib_kinds, only: dp, int32
     use iso_c_binding
-    use ecx__kinetics
+    use ecx__kinetics, only: bv, sbv, nernst
     implicit none
     private
 
 contains
 
-pure function capi_nernst(E0, z, aox, vox, nox, ared, vred, nred, T)result(E)bind(C)
+pure function capi_nernst(E0, z, aox, vox, nox, ared, vred, nred, T)result(E)bind(C, name="ecx_kinetics_nernst")
     !! Compute the Nernst electrochemical potential in V.
     implicit none
     real(c_double), intent(in), value :: E0
@@ -30,11 +30,11 @@ pure function capi_nernst(E0, z, aox, vox, nox, ared, vred, nred, T)result(E)bin
     real(c_double), intent(in), value :: T
         !! Temperature in °C.
     real(c_double) :: E
-    E = ecx_kinetics_nernst(E0, z, aox, vox, ared, vred, T)
+    E = nernst(E0, z, aox, vox, ared, vred, T)
 
 end function
 
-pure subroutine capi_sbv(U, OCV, j0, aa, ac, za, zc, A, T, I, n)bind(c)
+pure subroutine capi_sbv(U, OCV, j0, aa, ac, za, zc, A, T, I, n)bind(c, name="ecx_kinetics_sbv")
     !! Compute Butler Volmer equation without mass transport.
     ! arguments
     integer(c_size_t), intent(in), value :: n
@@ -60,11 +60,11 @@ pure subroutine capi_sbv(U, OCV, j0, aa, ac, za, zc, A, T, I, n)bind(c)
     real(c_double), intent(out) :: I(n)
         !! Current in A.
 
-    I = ecx_kinetics_sbv(U, OCV, j0, aa, ac, za, zc, A, T)
+    I = sbv(U, OCV, j0, aa, ac, za, zc, A, T)
 
 end subroutine
 
-pure subroutine capi_bv(U, OCV, j0, jdla, jdlc, aa, ac, za, zc, A, T, I, n)bind(c)
+pure subroutine capi_bv(U, OCV, j0, jdla, jdlc, aa, ac, za, zc, A, T, I, n)bind(c, name="ecx_kinetics_bv")
     !! Compute Butler Volmer equation without mass transport.
     ! arguments
     integer(c_size_t), intent(in), value :: n
@@ -75,9 +75,9 @@ pure subroutine capi_bv(U, OCV, j0, jdla, jdlc, aa, ac, za, zc, A, T, I, n)bind(
         !! Potential in volts.
     real(c_double), intent(in), value :: j0
         !! Exchange current density in A.cm-2
-    real(4), intent(in), value :: jdla
+    real(c_double), intent(in), value :: jdla
         !! Anodic diffusion limiting current density in A.cm-2.
-    real(4), intent(in), value :: jdlc
+    real(c_double), intent(in), value :: jdlc
         !! Cathodic diffusion limiting current density in A.cm-2.
     real(c_double), intent(in), value :: aa
         !! Anodic transfert coefficient.

src/ecx_core.f90

@@ -10,8 +10,8 @@ module ecx__core
     implicit none
     private
 
-    real(dp), parameter :: PI = 4.0d0*datan(1.0d0) !! PI
-    real(dp), parameter :: T_K=273.15d0 !! 0°C in Kelvin.
+    real(dp), parameter :: PI = 4.0_dp*datan(1.0_dp) !! PI
+    real(dp), parameter :: T_K=273.15_dp !! 0°C in Kelvin.
     real(dp), parameter :: kB_eV = BOLTZMANN_CONSTANT_IN_EV_K%value
     real(dp), parameter :: h_eV = PLANCK_CONSTANT_IN_EV_HZ%value 
     real(dp), parameter :: c = SPEED_OF_LIGHT_IN_VACUUM%value
@@ -113,18 +113,6 @@ pure elemental function nm2eV(lambda)result(E)
     E = h_eV * c / (lambda*1.0d-9)
 end function
 
-pure subroutine capi_nm2eV(lambda, E, n)bind(C, name="ecx_core_nm2eV")
-    !! Convert wavelength to energy
-    implicit none
-    integer(c_size_t), intent(in), value :: n
-        !! Size of lambda and E.
-    real(c_double), intent(in) :: lambda(n)
-        !! Wavelength in nm.
-    real(c_double), intent(out) :: E(n)
-        !! Energy in eV.
-    E = nm2eV(lambda)
-
-end subroutine
 
 pure elemental function eV2nm(E)result(lambda)
     !! Convert wavelength to energy
@@ -144,7 +132,7 @@ pure elemental function deg2rad(theta)result(phase)
         !! Angle in degrees.
     real(dp) :: phase
         !! Angle in rad.
-    phase = theta * PI / 180.0d0
+    phase = theta * PI / 180.0_dp
 end 
 
 pure elemental function rad2deg(phase)result(theta)
@@ -154,7 +142,7 @@ pure elemental function rad2deg(phase)result(theta)
         !! Angle in rad.
     real(dp) :: theta
         !! Angle in degrees.
-    theta = phase * 180.0d0 / PI
+    theta = phase * 180.0_dp / PI
 end 
 
 pure elemental function kTe(T)result(r)
@@ -168,17 +156,5 @@ pure elemental function kTe(T)result(r)
     r = (T+T_K) * kB_eV
 end function
 
-pure subroutine capi_kTe(T, kTe_, n)bind(C, name="ecx_core_kTe")
-    !! Compute the thermal voltage.
-    integer(c_size_t), intent(in), value :: n
-        !! Size of T and kTe.
-    real(c_double), intent(in) :: T(n)
-        !! Temperature in °C.
-    real(c_double), intent(out) :: kTe_(n)
-        !! Thermal voltage in V.
-
-    kTe_ = kTe(T)
-
-end subroutine
 
 end module