Remove unified memory

pylibxc/flags.py

@@ -40,9 +40,6 @@
 XC_FLAGS_STABLE = (1 << 13)  #  8192
 XC_FLAGS_DEVELOPMENT = (1 << 14)  # 16384
 XC_FLAGS_NEEDS_LAPLACIAN = (1 << 15)  # 32768
-
-XC_TAU_EXPLICIT = 0
-XC_TAU_EXPANSION = 1
+XC_FLAGS_NEEDS_TAU = (1 << 16) # 65536
 
 XC_MAX_REFERENCES = 5
-

src/add_param_num.py

@@ -0,0 +1,32 @@
+import os
+import re
+import glob
+
+left = r'p->params = libxc_malloc(sizeof('
+right= r'));'
+
+new_left = r'p->params = malloc(sizeof('
+new_right= r'));'
+
+pattern = fr'{re.escape(left)}(.*?){re.escape(right)}'
+count = 0
+for file_path in glob.iglob('*.c'):
+    if os.path.isfile(file_path):
+        with open(file_path, 'r', encoding='utf-8') as file:
+            file_content = file.read()
+
+        match = re.search(pattern, file_content)
+
+        if match:
+            count += 1
+            struct_name = match.group(1)
+            new_line = f'{new_left}{struct_name}{new_right} \n  p->params_size = sizeof({struct_name});'
+            print(f'in {file_path}, find {new_line}')
+
+            file_content = re.sub(pattern, new_line, file_content)
+            print(file_content)
+
+        with open(file_path, 'w', encoding='utf-8') as file:
+            file.write(file_content)
+
+print(f'{count} files are changed')

src/deorbitalize_func.c

@@ -257,7 +257,7 @@ xc_mgga_evaluate_functional(const xc_func_type *func, size_t np,
 
   if(func->info->flags & XC_FLAGS_HAVE_EXC)
     mzk = zk;
-  
+
   /* Evaluate the functional */
   switch(func->info->family){
   case XC_FAMILY_LDA:
@@ -286,10 +286,10 @@ xc_deorbitalize_init(xc_func_type *p, int mgga_id, int ked_id)
 
   /* allocate structures needed for */
   p->n_func_aux = 2;
-  p->func_aux   = (xc_func_type **) libxc_malloc(2*sizeof(xc_func_type *));
+  p->func_aux   = (xc_func_type **) malloc(2*sizeof(xc_func_type *));
 
-  p->func_aux[0] = (xc_func_type *) libxc_malloc(sizeof(xc_func_type));
-  p->func_aux[1] = (xc_func_type *) libxc_malloc(sizeof(xc_func_type));
+  p->func_aux[0] = (xc_func_type *) malloc(sizeof(xc_func_type));
+  p->func_aux[1] = (xc_func_type *) malloc(sizeof(xc_func_type));
 
   xc_func_init (p->func_aux[0], mgga_id, p->nspin);
   xc_func_init (p->func_aux[1], ked_id,  p->nspin);
@@ -470,4 +470,4 @@ xc_mgga_funcs_variants xc_deorbitalize_func =
    {deorb_new, deorb_new, deorb_new, deorb_new, deorb_new},
    {deorb_new, deorb_new, deorb_new, deorb_new, deorb_new}
   };
-                                               
+

src/expint_e1.c

@@ -133,4 +133,3 @@ GPU_FUNCTION double xc_expint_e1_impl(double x, const int scale){
 
   return e1;
 }
-

src/functionals.c

@@ -66,7 +66,7 @@ char *xc_functional_get_name(int number)
     if(xc_functional_keys[ii].number == number) {
       /* return duplicated: caller has the responsibility to dealloc string.
          Do this the old way since strdup and strndup aren't C standard. */
-      p = (char *) libxc_malloc(strlen(xc_functional_keys[ii].name) + 1);
+      p = (char *) malloc(strlen(xc_functional_keys[ii].name) + 1);
       strcpy(p,xc_functional_keys[ii].name);
       return p;
     }
@@ -229,7 +229,7 @@ void xc_available_functional_names(char **list)
 
   /* Arrange list of functional IDs by name */
   N=xc_number_of_functionals();
-  idlist=(int *) libxc_malloc(N*sizeof(int));
+  idlist=(int *) malloc(N*sizeof(int));
   for(ii=0;ii<N;ii++) {
     idlist[ii]=ii;
   }
@@ -241,15 +241,15 @@ void xc_available_functional_names(char **list)
   }
 
   /* Deallocate work array */
-  libxc_free(idlist);
+  free(idlist);
 }
 
 /*------------------------------------------------------*/
 xc_func_type *xc_func_alloc(void)
 {
   xc_func_type *func;
 
-  func = (xc_func_type *) libxc_malloc (sizeof (xc_func_type));
+  func = (xc_func_type *) malloc (sizeof (xc_func_type));
   return func;
 }
 
@@ -273,6 +273,7 @@ void xc_func_nullify(xc_func_type *func)
 
   func->ext_params = NULL;
   func->params     = NULL;
+  func->params_size = 0;
 
   func->dens_threshold  = 0.0;
   func->zeta_threshold  = 0.0;
@@ -293,13 +294,11 @@ int xc_func_init(xc_func_type *func, int functional, int nspin)
   /* initialize structure */
   func->nspin       = nspin;
 
-  // we have to make a copy because the *_known_funct arrays live in
-  // host memory (libxc_malloc instead returns memory than can be read
-  // from GPU and CPU).
-  xc_func_info_type * finfo = (xc_func_info_type *) libxc_malloc(sizeof(xc_func_info_type));
+  // TODO: remove the copy
+  xc_func_info_type * finfo = (xc_func_info_type *) malloc(sizeof(xc_func_info_type));
 
   // initialize the dimension structure
-  libxc_memset(&(func->dim), 0, sizeof(xc_dimensions));
+  memset(&(func->dim), 0, sizeof(xc_dimensions));
   switch(xc_family_from_id(functional, NULL, &number)){
   case(XC_FAMILY_LDA):
     *finfo = *xc_lda_known_funct[number];
@@ -354,7 +353,7 @@ int xc_func_init(xc_func_type *func, int functional, int nspin)
 
   /* see if we need to initialize the external parameters */
   if(func->info->ext_params.n > 0) {
-    func->ext_params = (double *) libxc_malloc(func->info->ext_params.n * sizeof(double));
+    func->ext_params = (double *) malloc(func->info->ext_params.n * sizeof(double));
     xc_func_set_ext_params(func, func->info->ext_params.values);
 
     /* sanity check external parameter names and descriptions */
@@ -395,30 +394,30 @@ void xc_func_end(xc_func_type *func)
 
     for(ii=0; ii<func->n_func_aux; ii++){
       xc_func_end(func->func_aux[ii]);
-      libxc_free(func->func_aux[ii]);
+      free(func->func_aux[ii]);
     }
-    libxc_free(func->func_aux);
+    free(func->func_aux);
   }
 
   /* deallocate coefficients for mixed functionals */
   if(func->mix_coef != NULL)
-    libxc_free(func->mix_coef);
+    free(func->mix_coef);
 
   /* deallocate any used parameter */
   if(func->ext_params != NULL)
-    libxc_free(func->ext_params);
+    free(func->ext_params);
   if(func->params != NULL)
-    libxc_free(func->params);
+    free(func->params);
 
-  libxc_free((void *) func->info);
+  free((void *) func->info);
 
   xc_func_nullify(func);
 }
 
 /*------------------------------------------------------*/
 void  xc_func_free(xc_func_type *p)
 {
-  libxc_free(p);
+  free(p);
 }
 
 /*------------------------------------------------------*/

src/genwiki.c

@@ -141,7 +141,7 @@ char * sanitize_link(const char * doi) {
   buf[j++]='\0';
 
   /* Allocate return array */
-  r = (char *) libxc_malloc(strlen(buf) + 1);
+  r = (char *) malloc(strlen(buf) + 1);
   strcpy(r,buf);
 
   return r;

src/gga.c

@@ -23,7 +23,7 @@ xc_gga_sanity_check(const xc_func_info_type *info, int order, xc_gga_out_params
 	    order);
     exit(1);
   }
-  
+
   /* sanity check */
   if(out->zk != NULL && !(info->flags & XC_FLAGS_HAVE_EXC)){
     fprintf(stderr, "Functional '%s' does not provide an implementation of Exc\n",
@@ -46,7 +46,7 @@ xc_gga_sanity_check(const xc_func_info_type *info, int order, xc_gga_out_params
               info->name);
       exit(1);
     }
-    check_out_var(v2rhosigma); 
+    check_out_var(v2rhosigma);
     check_out_var(v2sigma2);
   }
 
@@ -153,7 +153,7 @@ void xc_gga_new(const xc_func_type *func, int order, size_t np, const double *rh
 
   xc_gga_sanity_check(func->info, order, out);
   xc_gga_initalize(func, np, out);
-  
+
   /* call the GGA routines */
   if(func->info->gga != NULL){
     if(func->nspin == XC_UNPOLARIZED){
@@ -196,7 +196,7 @@ xc_gga(const xc_func_type *p, size_t np, const double *rho, const double *sigma,
   if(order < 0) return;
 
   xc_gga_out_params out;
-  libxc_memset(&out, 0, sizeof(xc_gga_out_params));
+  memset(&out, 0, sizeof(xc_gga_out_params));
   out.zk     = zk;
   out.vrho   = vrho; out.vsigma = vsigma;
   out.v2rho2 = v2rho2; out.v2rhosigma = v2rhosigma; out.v2sigma2 = v2sigma2;
@@ -214,9 +214,9 @@ xc_gga_exc(const xc_func_type *p, size_t np, const double *rho, const double *si
 	    double *zk)
 {
   xc_gga_out_params out;
-  libxc_memset(&out, 0, sizeof(xc_gga_out_params));
+  memset(&out, 0, sizeof(xc_gga_out_params));
   out.zk   = zk;
-  
+
   xc_gga_new(p, 0, np, rho, sigma, &out);
 }
 
@@ -225,10 +225,10 @@ xc_gga_exc_vxc(const xc_func_type *p, size_t np, const double *rho, const double
 		double *zk, double *vrho, double *vsigma)
 {
   xc_gga_out_params out;
-  libxc_memset(&out, 0, sizeof(xc_gga_out_params));
+  memset(&out, 0, sizeof(xc_gga_out_params));
   out.zk   = zk;
   out.vrho = vrho; out.vsigma = vsigma;
-  
+
   xc_gga_new(p, 1, np, rho, sigma, &out);
 }
 
@@ -238,11 +238,11 @@ xc_gga_exc_vxc_fxc (const xc_func_type *p, size_t np, const double *rho, const d
                     double *v2rho2, double *v2rhosigma, double *v2sigma2)
 {
   xc_gga_out_params out;
-  libxc_memset(&out, 0, sizeof(xc_gga_out_params));
+  memset(&out, 0, sizeof(xc_gga_out_params));
   out.zk     = zk;
   out.vrho   = vrho; out.vsigma = vsigma;
   out.v2rho2 = v2rho2; out.v2rhosigma = v2rhosigma; out.v2sigma2 = v2sigma2;
-  
+
   xc_gga_new(p, 2, np, rho, sigma, &out);
 }
 
@@ -252,10 +252,10 @@ xc_gga_vxc_fxc (const xc_func_type *p, size_t np, const double *rho, const doubl
                 double *v2rho2, double *v2rhosigma, double *v2sigma2)
 {
   xc_gga_out_params out;
-  libxc_memset(&out, 0, sizeof(xc_gga_out_params));
+  memset(&out, 0, sizeof(xc_gga_out_params));
   out.vrho   = vrho; out.vsigma = vsigma;
   out.v2rho2 = v2rho2; out.v2rhosigma = v2rhosigma; out.v2sigma2 = v2sigma2;
-  
+
   xc_gga_new(p, 2, np, rho, sigma, &out);
 }
 
@@ -265,12 +265,12 @@ xc_gga_exc_vxc_fxc_kxc (const xc_func_type *p, size_t np, const double *rho, con
                         double *v3rho3, double *v3rho2sigma, double *v3rhosigma2, double *v3sigma3)
 {
   xc_gga_out_params out;
-  libxc_memset(&out, 0, sizeof(xc_gga_out_params));
+  memset(&out, 0, sizeof(xc_gga_out_params));
   out.zk     = zk;
   out.vrho   = vrho; out.vsigma = vsigma;
   out.v2rho2 = v2rho2; out.v2rhosigma = v2rhosigma; out.v2sigma2 = v2sigma2;
   out.v3rho3 = v3rho3; out.v3rho2sigma = v3rho2sigma; out.v3rhosigma2 = v3rhosigma2; out.v3sigma3 = v3sigma3;
-  
+
   xc_gga_new(p, 3, np, rho, sigma, &out);
 }
 
@@ -280,7 +280,7 @@ xc_gga_vxc_fxc_kxc (const xc_func_type *p, size_t np, const double *rho, const d
                     double *v3rho3, double *v3rho2sigma, double *v3rhosigma2, double *v3sigma3)
 {
   xc_gga_out_params out;
-  libxc_memset(&out, 0, sizeof(xc_gga_out_params));
+  memset(&out, 0, sizeof(xc_gga_out_params));
   out.vrho   = vrho; out.vsigma = vsigma;
   out.v2rho2 = v2rho2; out.v2rhosigma = v2rhosigma; out.v2sigma2 = v2sigma2;
   out.v3rho3 = v3rho3; out.v3rho2sigma = v3rho2sigma; out.v3rhosigma2 = v3rhosigma2; out.v3sigma3 = v3sigma3;
@@ -293,7 +293,7 @@ xc_gga_vxc(const xc_func_type *p, size_t np, const double *rho, const double *si
            double *vrho, double *vsigma)
 {
   xc_gga_out_params out;
-  libxc_memset(&out, 0, sizeof(xc_gga_out_params));
+  memset(&out, 0, sizeof(xc_gga_out_params));
   out.vrho   = vrho; out.vsigma = vsigma;
 
   xc_gga_new(p, 1, np, rho, sigma, &out);
@@ -304,7 +304,7 @@ xc_gga_fxc(const xc_func_type *p, size_t np, const double *rho, const double *si
            double *v2rho2, double *v2rhosigma, double *v2sigma2)
 {
   xc_gga_out_params out;
-  libxc_memset(&out, 0, sizeof(xc_gga_out_params));
+  memset(&out, 0, sizeof(xc_gga_out_params));
   out.v2rho2 = v2rho2; out.v2rhosigma = v2rhosigma; out.v2sigma2 = v2sigma2;
 
   xc_gga_new(p, 2, np, rho, sigma, &out);
@@ -315,7 +315,7 @@ xc_gga_kxc(const xc_func_type *p, size_t np, const double *rho, const double *si
            double *v3rho3, double *v3rho2sigma, double *v3rhosigma2, double *v3sigma3)
 {
   xc_gga_out_params out;
-  libxc_memset(&out, 0, sizeof(xc_gga_out_params));
+  memset(&out, 0, sizeof(xc_gga_out_params));
   out.v3rho3 = v3rho3; out.v3rho2sigma = v3rho2sigma; out.v3rhosigma2 = v3rhosigma2; out.v3sigma3 = v3sigma3;
 
   xc_gga_new(p, 3, np, rho, sigma, &out);
@@ -327,7 +327,7 @@ xc_gga_lxc(const xc_func_type *p, size_t np, const double *rho, const double *si
            double *v4rho4, double *v4rho3sigma, double *v4rho2sigma2, double *v4rhosigma3, double *v4sigma4)
 {
   xc_gga_out_params out;
-  libxc_memset(&out, 0, sizeof(xc_gga_out_params));
+  memset(&out, 0, sizeof(xc_gga_out_params));
   out.v4rho4 = v4rho4; out.v4rho3sigma = v4rho3sigma; out.v4rho2sigma2 = v4rho2sigma2; out.v4rhosigma3 = v4rhosigma3; out.v4sigma4 = v4sigma4;
 
   xc_gga_new(p, 4, np, rho, sigma, &out);

src/gga_c_am05.c

@@ -20,7 +20,8 @@ static void
 gga_c_am05_init(xc_func_type *p)
 {
   assert(p!=NULL && p->params == NULL);
-  p->params = libxc_malloc(sizeof(gga_c_am05_params));
+  p->params = malloc(sizeof(gga_c_am05_params)); 
+  p->params_size = sizeof(gga_c_am05_params);
 }
 
 #include "maple2c/gga_exc/gga_c_am05.c"

src/gga_c_bmk.c

@@ -64,7 +64,8 @@ static const double par_hyb_tau_hcth[BMK_N_PAR] = {
 
 static void gga_c_bmk_init(xc_func_type *p) {
   assert(p->params == NULL);
-  p->params = libxc_malloc(sizeof(gga_c_bmk_params));
+  p->params = malloc(sizeof(gga_c_bmk_params)); 
+  p->params_size = sizeof(gga_c_bmk_params);
 }
 
 #include "maple2c/gga_exc/gga_c_bmk.c"

src/gga_c_ccdf.c

@@ -21,7 +21,8 @@ typedef struct{
 static void gga_c_ccdf_init(xc_func_type *p)
 {
   assert(p!=NULL && p->params == NULL);
-  p->params = libxc_malloc(sizeof(gga_c_ccdf_params));
+  p->params = malloc(sizeof(gga_c_ccdf_params)); 
+  p->params_size = sizeof(gga_c_ccdf_params);
 }
 
 #define N_PAR 5

src/gga_c_chachiyo.c

@@ -24,7 +24,8 @@ static void
 gga_c_chachiyo_init(xc_func_type *p)
 {
   assert(p!=NULL && p->params == NULL);
-  p->params = libxc_malloc(sizeof(gga_c_chachiyo_params));
+  p->params = malloc(sizeof(gga_c_chachiyo_params)); 
+  p->params_size = sizeof(gga_c_chachiyo_params);
 }
 
 #include "maple2c/gga_exc/gga_c_chachiyo.c"

src/gga_c_lm.c

@@ -24,7 +24,8 @@ static void
 gga_c_lm_init(xc_func_type *p)
 {
   assert(p!=NULL && p->params == NULL);
-  p->params = libxc_malloc(sizeof(gga_c_lm_params));
+  p->params = malloc(sizeof(gga_c_lm_params)); 
+  p->params_size = sizeof(gga_c_lm_params);
 }
 
 #define N_PAR 1