From 9d27f88c1dd69be038015dfbd83e07f5ee39163d Mon Sep 17 00:00:00 2001
From: Rafael Ravedutti <rafaelravedutti@gmail.com>
Date: Wed, 17 Nov 2021 18:46:49 +0100
Subject: [PATCH] Add first version comparing both approaches
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
---
ref/Makefile | 33 +-
ref/common/gga_x_pbeopt.h | 14 -
ref/common/mix_func.c | 313 ------------------
ref/common/registered_funcs.h | 52 +--
.../gga_x_pbe_genxc.c} | 101 +++---
ref/genxc/gga_x_pbe_genxc.h | 14 +
.../gga_x_pbe_genxc_funcs.h} | 0
.../work_gga_genxc.h} | 2 +-
ref/gga_x_pbe | Bin 77376 -> 0 bytes
ref/gga_x_pbe.c | 118 -------
ref/gga_x_pbe_both.c | 161 ---------
ref/gga_x_pbeopt.c | 119 -------
ref/{common => libxc}/gga_x_pbe.c | 7 +-
ref/{common => libxc}/gga_x_pbe.h | 0
.../gga_x_pbe.c => libxc/gga_x_pbe_funcs.h} | 0
ref/{common/work_gga.c => libxc/work_gga.h} | 2 +-
ref/main.c | 154 +++++++++
17 files changed, 278 insertions(+), 812 deletions(-)
delete mode 100644 ref/common/gga_x_pbeopt.h
delete mode 100644 ref/common/mix_func.c
rename ref/{common/gga_x_pbeopt.c => genxc/gga_x_pbe_genxc.c} (79%)
create mode 100644 ref/genxc/gga_x_pbe_genxc.h
rename ref/{maple2c/gga_x_pbeopt.c => genxc/gga_x_pbe_genxc_funcs.h} (100%)
rename ref/{common/work_gga_x_pbe.c => genxc/work_gga_genxc.h} (99%)
delete mode 100755 ref/gga_x_pbe
delete mode 100644 ref/gga_x_pbe.c
delete mode 100644 ref/gga_x_pbe_both.c
delete mode 100644 ref/gga_x_pbeopt.c
rename ref/{common => libxc}/gga_x_pbe.c (99%)
rename ref/{common => libxc}/gga_x_pbe.h (100%)
rename ref/{maple2c/gga_x_pbe.c => libxc/gga_x_pbe_funcs.h} (100%)
rename ref/{common/work_gga.c => libxc/work_gga.h} (99%)
create mode 100644 ref/main.c
diff --git a/ref/Makefile b/ref/Makefile
index 901f230..cc7aaa4 100644
--- a/ref/Makefile
+++ b/ref/Makefile
@@ -1,13 +1,34 @@
-CC=/usr/bin/cc
-CFLAGS=-O3 -DHAVE_CBRT -DXC_DONT_COMPILE_KXC -DXC_DONT_COMPILE_LXC -std=gnu99 -lm
-COMMON_FILES=common/gga.c common/gga_x_pbe.c common/util.c common/functionals.c
+# GCC
+#CC=/usr/bin/cc
+#CFLAGS=-O3 -DHAVE_CBRT -DXC_DONT_COMPILE_KXC -DXC_DONT_COMPILE_LXC -std=gnu99 -lm -fopenmp
-all: gga_x_pbe
+# Intel compiler
+CC=/apps/intel/ComposerXE2019/compilers_and_libraries_2019.5.281/linux/bin/intel64/icc
+#CFLAGS=-xHost -O3 -DHAVE_CBRT -DXC_DONT_COMPILE_KXC -DXC_DONT_COMPILE_LXC -std=gnu99 -lm -fopenmp
+CFLAGS=-xCORE-AVX512 -Ofast -qopt-zmm-usage=high -DHAVE_CBRT -DXC_DONT_COMPILE_KXC -DXC_DONT_COMPILE_LXC -std=gnu99 -lm -fopenmp
-gga_x_pbe: gga_x_pbe.c $(COMMON_FILES)
- $(CC) $^ -o $@ $(CFLAGS)
+LINKER=$(CC)
+BUILD_DIR=build
+Q?=@
+
+VPATH=common libxc genxc
+OBJ = $(patsubst common/%.c, $(BUILD_DIR)/%.o, $(wildcard common/*.c))
+OBJ += $(patsubst libxc/%.c, $(BUILD_DIR)/%.o, $(wildcard libxc/*.c))
+OBJ += $(patsubst genxc/%.c, $(BUILD_DIR)/%.o, $(wildcard genxc/*.c))
+
+main: $(BUILD_DIR) main.c $(OBJ)
+ $(info ===> LINKING AND COMPILING $@)
+ $(Q)${LINKER} -o $@ main.c $(OBJ) $(CFLAGS)
+
+$(BUILD_DIR)/%.o: %.c
+ $(info ===> COMPILE $@)
+ $(Q)$(CC) -c $< -o $@ $(CFLAGS)
+
+$(BUILD_DIR):
+ @mkdir -p $(BUILD_DIR)
.PHONY: clean
clean:
@rm -f gga_x_pbe
+ @rm -rf $(BUILD_DIR)
diff --git a/ref/common/gga_x_pbeopt.h b/ref/common/gga_x_pbeopt.h
deleted file mode 100644
index df3a25b..0000000
--- a/ref/common/gga_x_pbeopt.h
+++ /dev/null
@@ -1,14 +0,0 @@
-#define XC_GGA_X_PBE_OPT 1101 /* Perdew, Burke & Ernzerhof exchange */
-#define XC_GGA_X_PBE_R_OPT 1102 /* Perdew, Burke & Ernzerhof exchange (revised) */
-#define XC_GGA_X_PBE_SOL_OPT 1116 /* Perdew, Burke & Ernzerhof exchange (solids) */
-#define XC_GGA_X_XPBE_OPT 1123 /* xPBE reparametrization by Xu & Goddard */
-#define XC_GGA_X_PBE_JSJR_OPT 1126 /* JSJR reparametrization by Pedroza, Silva & Capelle */
-#define XC_GGA_X_PBEK1_VDW_OPT 1140 /* PBE reparametrization for vdW */
-#define XC_GGA_X_APBE_OPT 1184 /* mu fixed from the semiclassical neutral atom */
-#define XC_GGA_X_PBE_TCA_OPT 1059 /* PBE revised by Tognetti et al */
-#define XC_GGA_X_PBE_MOL_OPT 1049 /* Del Campo, Gazquez, Trickey and Vela (PBE-like) */
-#define XC_GGA_X_LAMBDA_LO_N_OPT 1045 /* lambda_LO(N) version of PBE */
-#define XC_GGA_X_LAMBDA_CH_N_OPT 1044 /* lambda_CH(N) version of PBE */
-#define XC_GGA_X_LAMBDA_OC2_N_OPT 1040 /* lambda_OC2(N) version of PBE */
-#define XC_GGA_X_BCGP_OPT 1038 /* Burke, Cancio, Gould, and Pittalis */
-#define XC_GGA_X_PBEFE_OPT 1265 /* PBE for formation energies */
diff --git a/ref/common/mix_func.c b/ref/common/mix_func.c
deleted file mode 100644
index aeb2f30..0000000
--- a/ref/common/mix_func.c
+++ /dev/null
@@ -1,313 +0,0 @@
-/*
- Copyright (C) 2006-2021 M.A.L. Marques
- 2018-2021 Susi Lehtola
- 2019 X. Andrade
-
- This Source Code Form is subject to the terms of the Mozilla Public
- License, v. 2.0. If a copy of the MPL was not distributed with this
- file, You can obtain one at http://mozilla.org/MPL/2.0/.
-*/
-
-
-#include "util.h"
-
-/* initializes the mixing */
-void
-xc_mix_init(xc_func_type *p, int n_funcs, const int *funcs_id, const double *mix_coef)
-{
- int ii;
-
- assert(p != NULL);
- assert(p->func_aux == NULL && p->mix_coef == NULL);
-
- /* allocate structures needed for mixed functional */
- p->n_func_aux = n_funcs;
- p->mix_coef = (double *) libxc_malloc(n_funcs*sizeof(double));
- p->func_aux = (xc_func_type **) libxc_malloc(n_funcs*sizeof(xc_func_type *));
-
- for(ii=0; ii<n_funcs; ii++){
- p->mix_coef[ii] = mix_coef[ii];
- p->func_aux[ii] = (xc_func_type *) libxc_malloc(sizeof(xc_func_type));
- xc_func_init (p->func_aux[ii], funcs_id[ii], p->nspin);
- }
-
- /* initialize variables */
- p->hyb_number_terms = 0;
- p->hyb_type = NULL;
- p->hyb_coeff = NULL;
- p->hyb_omega = NULL;
-
- p->nlc_b = 0.0;
- p->nlc_C = 0.0;
-}
-
-#ifdef HAVE_CUDA
-__global__ static void add_to_mix_gpu(size_t np, double * dst, double coeff, const double *src){
- size_t ip = blockIdx.x * blockDim.x + threadIdx.x;
- if(ip < np) dst[ip] += coeff*src[ip];
-}
-#endif
-
-static void add_to_mix(size_t np, double * dst, double coeff, const double *src){
-#ifndef HAVE_CUDA
- size_t ip;
- for(ip = 0; ip < np; ip++) dst[ip] += coeff*src[ip];
-#else
- size_t nblocks = np/CUDA_BLOCK_SIZE;
- if(np != nblocks*CUDA_BLOCK_SIZE) nblocks++;
- add_to_mix_gpu<<<nblocks, CUDA_BLOCK_SIZE>>>(np, dst, coeff, src);
-#endif
-}
-
-#define is_mgga(id) ((id) == XC_FAMILY_MGGA)
-#define is_gga(id) ((id) == XC_FAMILY_GGA || is_mgga(id))
-#define is_lda(id) ((id) == XC_FAMILY_LDA || is_gga(id))
-#define safe_free(pt) if(pt != NULL) libxc_free(pt)
-#define sum_var(VAR) add_to_mix(np*dim->VAR, VAR, func->mix_coef[ii], x ## VAR);
-
-void
-xc_mix_func(const xc_func_type *func, size_t np,
- const double *rho, const double *sigma, const double *lapl, const double *tau,
- double *zk MGGA_OUT_PARAMS_NO_EXC(XC_COMMA double *, ))
-{
- const xc_func_type *aux;
- double *xzk MGGA_OUT_PARAMS_NO_EXC(XC_COMMA *, x);
- int ii;
-
- const xc_dimensions *dim = &(func->dim);
-
- /* Sanity check: have we claimed the highest possible derivatives?
- First, check for the lowest common derivative (also need to make
- sure the derivatives have been compiled in!)
- */
- int have_vxc = XC_FLAGS_I_HAVE_VXC;
- int have_fxc = XC_FLAGS_I_HAVE_FXC;
- int have_kxc = XC_FLAGS_I_HAVE_KXC;
- int have_lxc = XC_FLAGS_I_HAVE_LXC;
- for(ii=0; ii<func->n_func_aux; ii++){
- aux = func->func_aux[ii];
- if(! (aux->info->flags & XC_FLAGS_HAVE_VXC))
- have_vxc = 0;
- if(! (aux->info->flags & XC_FLAGS_HAVE_FXC))
- have_fxc = 0;
- if(! (aux->info->flags & XC_FLAGS_HAVE_KXC))
- have_kxc = 0;
- if(! (aux->info->flags & XC_FLAGS_HAVE_LXC))
- have_lxc = 0;
- }
- /* Then, for the actual checks */
- assert(have_lxc == (func->info->flags & XC_FLAGS_I_HAVE_LXC));
- assert(have_kxc == (func->info->flags & XC_FLAGS_I_HAVE_KXC));
- assert(have_fxc == (func->info->flags & XC_FLAGS_I_HAVE_FXC));
- assert(have_vxc == (func->info->flags & XC_FLAGS_I_HAVE_VXC));
-
- /* Sanity check: if component needs the Laplacian, then the mix
- must require it too */
- int need_laplacian = 0;
- for(ii=0; ii<func->n_func_aux; ii++){
- aux = func->func_aux[ii];
- if(aux->info->flags & XC_FLAGS_NEEDS_LAPLACIAN)
- need_laplacian = XC_FLAGS_NEEDS_LAPLACIAN;
- }
- assert((func->info->flags & XC_FLAGS_NEEDS_LAPLACIAN) == need_laplacian);
- /* Same for tau */
- int need_tau = 0;
- for(ii=0; ii<func->n_func_aux; ii++){
- aux = func->func_aux[ii];
- if(aux->info->flags & XC_FLAGS_NEEDS_TAU)
- need_tau = XC_FLAGS_NEEDS_TAU;
- }
- assert((func->info->flags & XC_FLAGS_NEEDS_TAU) == need_tau);
-
- /* Check compatibility of the individual components */
- for(ii=0; ii<func->n_func_aux; ii++){
- aux = func->func_aux[ii];
- /* Sanity check: if component is GGA or meta-GGA, mix functional
- must also be GGA or meta-GGA */
- if(is_gga(aux->info->family))
- assert(is_gga(func->info->family));
- if(is_mgga(aux->info->family) && !is_mgga(func->info->family))
- assert(is_mgga(func->info->family));
- /* Sanity checks: if mix functional has higher derivatives, these
- must also exist in the individual components */
- if(func->info->flags & XC_FLAGS_HAVE_VXC)
- assert(aux->info->flags & XC_FLAGS_HAVE_VXC);
- if(func->info->flags & XC_FLAGS_HAVE_FXC)
- assert(aux->info->flags & XC_FLAGS_HAVE_FXC);
- if(func->info->flags & XC_FLAGS_HAVE_KXC)
- assert(aux->info->flags & XC_FLAGS_HAVE_KXC);
- if(func->info->flags & XC_FLAGS_HAVE_LXC)
- assert(aux->info->flags & XC_FLAGS_HAVE_LXC);
- }
-
- /* prepare buffers that will hold the results from the individual functionals */
- xzk MGGA_OUT_PARAMS_NO_EXC(=, x) = NULL;
-
- /* allocate buffers */
- xc_mgga_vars_allocate_all(func->info->family, np, dim,
- zk != NULL, vrho != NULL, v2rho2 != NULL, v3rho3 != NULL, v4rho4 != NULL,
- &xzk MGGA_OUT_PARAMS_NO_EXC(XC_COMMA &, x));
-
- /* Proceed by computing the mix */
- for(ii=0; ii<func->n_func_aux; ii++){
- aux = func->func_aux[ii];
-
- /* Evaluate the functional */
- switch(aux->info->family){
- case XC_FAMILY_LDA:
- xc_lda(aux, np, rho,
- xzk LDA_OUT_PARAMS_NO_EXC(XC_COMMA, x));
- break;
- case XC_FAMILY_GGA:
- xc_gga(aux, np, rho, sigma,
- xzk GGA_OUT_PARAMS_NO_EXC(XC_COMMA, x));
- break;
- case XC_FAMILY_MGGA:
- xc_mgga(aux, np, rho, sigma, lapl, tau,
- xzk MGGA_OUT_PARAMS_NO_EXC(XC_COMMA, x));
- break;
- }
-
- /* Do the mixing */
- if(zk != NULL) {
- sum_var(zk);
- }
-
- #ifndef XC_DONT_COMPILE_VXC
- if(vrho != NULL) {
- sum_var(vrho);
-
- if(is_gga(aux->info->family)) {
- sum_var(vsigma);
- }
-
- if(is_mgga(aux->info->family)) {
- if(aux->info->flags & XC_FLAGS_NEEDS_LAPLACIAN) {
- sum_var(vlapl);
- }
- if(aux->info->flags & XC_FLAGS_NEEDS_TAU) {
- sum_var(vtau);
- }
- }
- }
-
-#ifndef XC_DONT_COMPILE_FXC
- if(v2rho2 != NULL){
- sum_var(v2rho2);
-
- if(is_gga(aux->info->family)) {
- sum_var(v2rhosigma);
- sum_var(v2sigma2);
- }
-
- if(is_mgga(aux->info->family)) {
- if(aux->info->flags & XC_FLAGS_NEEDS_LAPLACIAN) {
- sum_var(v2rholapl);
- sum_var(v2sigmalapl);
- sum_var(v2lapl2);
- }
- if(aux->info->flags & XC_FLAGS_NEEDS_TAU) {
- sum_var(v2rhotau);
- sum_var(v2sigmatau);
- sum_var(v2tau2);
- }
- if((aux->info->flags & XC_FLAGS_NEEDS_LAPLACIAN) && (aux->info->flags & XC_FLAGS_NEEDS_TAU)) {
- sum_var(v2lapltau);
- }
- }
- }
-
-#ifndef XC_DONT_COMPILE_KXC
- if(v3rho3 != NULL){
- sum_var(v3rho3);
-
- if(is_gga(aux->info->family)) {
- sum_var(v3rho2sigma);
- sum_var(v3rhosigma2);
- sum_var(v3sigma3);
- }
-
- if(is_mgga(aux->info->family)) {
- if(aux->info->flags & XC_FLAGS_NEEDS_LAPLACIAN) {
- sum_var(v3rho2lapl);
- sum_var(v3rhosigmalapl);
- sum_var(v3rholapl2);
- sum_var(v3sigma2lapl);
- sum_var(v3sigmalapl2);
- sum_var(v3lapl3);
- }
- if(aux->info->flags & XC_FLAGS_NEEDS_TAU) {
- sum_var(v3rho2tau);
- sum_var(v3rhosigmatau);
- sum_var(v3rhotau2);
- sum_var(v3sigma2tau);
- sum_var(v3sigmatau2);
- sum_var(v3tau3);
- }
- if((aux->info->flags & XC_FLAGS_NEEDS_LAPLACIAN) && (aux->info->flags & XC_FLAGS_NEEDS_TAU)) {
- sum_var(v3rholapltau);
- sum_var(v3sigmalapltau);
- sum_var(v3lapl2tau);
- sum_var(v3lapltau2);
- }
- }
- }
-
-#ifndef XC_DONT_COMPILE_LXC
- if(v4rho4 != NULL){
- sum_var(v4rho4);
-
- if(is_gga(aux->info->family)) {
- sum_var(v4rho3sigma);
- sum_var(v4rho2sigma2);
- sum_var(v4rhosigma3);
- sum_var(v4sigma4);
- }
- if(is_mgga(aux->info->family)) {
- if(aux->info->flags & XC_FLAGS_NEEDS_LAPLACIAN) {
- sum_var(v4rho3lapl);
- sum_var(v4rho2sigmalapl);
- sum_var(v4rho2lapl2);
- sum_var(v4rhosigma2lapl);
- sum_var(v4rhosigmalapl2);
- sum_var(v4rholapl3);
- sum_var(v4sigma3lapl);
- sum_var(v4sigma2lapl2);
- sum_var(v4sigmalapl3);
- sum_var(v4lapl4);
- }
- if(aux->info->flags & XC_FLAGS_NEEDS_TAU) {
- sum_var(v4rho3tau);
- sum_var(v4rho2sigmatau);
- sum_var(v4rho2tau2);
- sum_var(v4rhosigma2tau);
- sum_var(v4rhosigmatau2);
- sum_var(v4rhotau3);
- sum_var(v4sigma3tau);
- sum_var(v4sigma2tau2);
- sum_var(v4sigmatau3);
- sum_var(v4tau4);
- }
- if((aux->info->flags & XC_FLAGS_NEEDS_LAPLACIAN) && (aux->info->flags & XC_FLAGS_NEEDS_TAU)) {
- sum_var(v4rho2lapltau);
- sum_var(v4rhosigmalapltau);
- sum_var(v4rholapl2tau);
- sum_var(v4rholapltau2);
- sum_var(v4sigma2lapltau);
- sum_var(v4sigmalapl2tau);
- sum_var(v4sigmalapltau2);
- sum_var(v4lapl3tau);
- sum_var(v4lapl2tau2);
- sum_var(v4lapltau3);
- }
- }
- }
-#endif
-#endif
-#endif
-#endif
- } /* end functional loop */
-
- /* deallocate internal buffers */
- xc_mgga_vars_free_all(xzk MGGA_OUT_PARAMS_NO_EXC(XC_COMMA, x));
-}
diff --git a/ref/common/registered_funcs.h b/ref/common/registered_funcs.h
index 48552ca..b278b11 100644
--- a/ref/common/registered_funcs.h
+++ b/ref/common/registered_funcs.h
@@ -13,14 +13,14 @@ xc_functional_key_t xc_functional_keys[] = {
{"gga_x_pbe_jsjr", 126},
{"gga_x_pbek1_vdw", 140},
{"gga_x_pbefe", 265},
-{"gga_x_pbe_mol_opt", 1049},
-{"gga_x_pbe_tca_opt", 1059},
-{"gga_x_pbe_opt", 1101},
-{"gga_x_pbe_r_opt", 1102},
-{"gga_x_pbe_sol_opt", 1116},
-{"gga_x_pbe_jsjr_opt", 1126},
-{"gga_x_pbek1_vdw_opt", 1140},
-{"gga_x_pbefe_opt", 1265},
+{"gga_x_pbe_mol_genxc", 1049},
+{"gga_x_pbe_tca_genxc", 1059},
+{"gga_x_pbe_genxc", 1101},
+{"gga_x_pbe_r_genxc", 1102},
+{"gga_x_pbe_sol_genxc", 1116},
+{"gga_x_pbe_jsjr_genxc", 1126},
+{"gga_x_pbek1_vdw_genxc", 1140},
+{"gga_x_pbefe_genxc", 1265},
{"", -1},
};
@@ -35,15 +35,15 @@ extern xc_func_info_type xc_func_info_gga_x_pbefe;
extern xc_func_info_type xc_func_info_gga_x_bcgp;
/*
-extern xc_func_info_type xc_func_info_gga_x_pbe_mol_opt;
-extern xc_func_info_type xc_func_info_gga_x_pbe_tca_opt;
-extern xc_func_info_type xc_func_info_gga_x_pbe_opt;
-extern xc_func_info_type xc_func_info_gga_x_pbe_r_opt;
-extern xc_func_info_type xc_func_info_gga_x_pbe_sol_opt;
-extern xc_func_info_type xc_func_info_gga_x_pbe_jsjr_opt;
-extern xc_func_info_type xc_func_info_gga_x_pbek1_vdw_opt;
-extern xc_func_info_type xc_func_info_gga_x_pbefe_opt;
-extern xc_func_info_type xc_func_info_gga_x_bcgp_opt;
+extern xc_func_info_type xc_func_info_gga_x_pbe_mol_genxc;
+extern xc_func_info_type xc_func_info_gga_x_pbe_tca_genxc;
+extern xc_func_info_type xc_func_info_gga_x_pbe_genxc;
+extern xc_func_info_type xc_func_info_gga_x_pbe_r_genxc;
+extern xc_func_info_type xc_func_info_gga_x_pbe_sol_genxc;
+extern xc_func_info_type xc_func_info_gga_x_pbe_jsjr_genxc;
+extern xc_func_info_type xc_func_info_gga_x_pbek1_vdw_genxc;
+extern xc_func_info_type xc_func_info_gga_x_pbefe_genxc;
+extern xc_func_info_type xc_func_info_gga_x_bcgp_genxc;
*/
const xc_func_info_type *xc_lda_known_funct[] = {};
@@ -59,15 +59,15 @@ const xc_func_info_type *xc_gga_known_funct[] = {
&xc_func_info_gga_x_pbefe,
&xc_func_info_gga_x_bcgp,
/*
- &xc_func_info_gga_x_pbe_mol_opt,
- &xc_func_info_gga_x_pbe_tca_opt,
- &xc_func_info_gga_x_pbe_opt,
- &xc_func_info_gga_x_pbe_r_opt,
- &xc_func_info_gga_x_pbe_sol_opt,
- &xc_func_info_gga_x_pbe_jsjr_opt,
- &xc_func_info_gga_x_pbek1_vdw_opt,
- &xc_func_info_gga_x_pbefe_opt,
- &xc_func_info_gga_x_bcgp_opt,
+ &xc_func_info_gga_x_pbe_mol_genxc,
+ &xc_func_info_gga_x_pbe_tca_genxc,
+ &xc_func_info_gga_x_pbe_genxc,
+ &xc_func_info_gga_x_pbe_r_genxc,
+ &xc_func_info_gga_x_pbe_sol_genxc,
+ &xc_func_info_gga_x_pbe_jsjr_genxc,
+ &xc_func_info_gga_x_pbek1_vdw_genxc,
+ &xc_func_info_gga_x_pbefe_genxc,
+ &xc_func_info_gga_x_bcgp_genxc,
*/
};
diff --git a/ref/common/gga_x_pbeopt.c b/ref/genxc/gga_x_pbe_genxc.c
similarity index 79%
rename from ref/common/gga_x_pbeopt.c
rename to ref/genxc/gga_x_pbe_genxc.c
index ef52c37..e32f683 100644
--- a/ref/common/gga_x_pbeopt.c
+++ b/ref/genxc/gga_x_pbe_genxc.c
@@ -6,9 +6,12 @@
file, You can obtain one at http://mozilla.org/MPL/2.0/.
*/
-#include "util.h"
-#include "gga_x_pbeopt.h"
+
#include <omp.h>
+//---
+#include "../common/util.h"
+#include "gga_x_pbe_genxc.h"
+
typedef struct{
double kappa, mu;
@@ -58,18 +61,18 @@ static const double pbe_bcgp_values[PBE_N_PAR] =
static const double pbe_fe_values[PBE_N_PAR] =
{0.437, 0.346};
-//#include "work_gga.c"
-//#define work_gga_x_pbe work_gga
-#include "work_gga_x_pbe.c"
-//#include "maple2c/gga_exc/gga_x_pbe.c"
-#include "../maple2c/gga_x_pbeopt.c"
+//#include "../libxc/work_gga.h"
+//#define work_gga_genxc work_gga
+//#include "../libxc/gga_x_pbe.h"
+#include "gga_x_pbe_genxc_funcs.h"
+#include "work_gga_genxc.h"
#ifdef __cplusplus
extern "C"
#endif
-const xc_func_info_type xc_func_info_gga_x_pbe_opt = {
- XC_GGA_X_PBE_OPT,
+const xc_func_info_type xc_func_info_gga_x_pbe_genxc = {
+ XC_GGA_X_PBE_GENXC,
XC_EXCHANGE,
"Perdew, Burke & Ernzerhof",
XC_FAMILY_GGA,
@@ -78,14 +81,14 @@ const xc_func_info_type xc_func_info_gga_x_pbe_opt = {
1e-15,
{PBE_N_PAR, pbe_names, pbe_desc, pbe_values, set_ext_params_cpy},
gga_x_pbe_init, NULL,
- NULL, work_gga_x_pbe, NULL
+ NULL, work_gga_genxc, NULL
};
#ifdef __cplusplus
extern "C"
#endif
-const xc_func_info_type xc_func_info_gga_x_pbe_r_opt = {
- XC_GGA_X_PBE_R_OPT,
+const xc_func_info_type xc_func_info_gga_x_pbe_r_genxc = {
+ XC_GGA_X_PBE_R_GENXC,
XC_EXCHANGE,
"Revised PBE from Zhang & Yang",
XC_FAMILY_GGA,
@@ -94,14 +97,14 @@ const xc_func_info_type xc_func_info_gga_x_pbe_r_opt = {
1e-15,
{PBE_N_PAR, pbe_names, pbe_desc, pbe_r_values, set_ext_params_cpy},
gga_x_pbe_init, NULL,
- NULL, work_gga_x_pbe, NULL
+ NULL, work_gga_genxc, NULL
};
#ifdef __cplusplus
extern "C"
#endif
-const xc_func_info_type xc_func_info_gga_x_pbe_sol_opt = {
- XC_GGA_X_PBE_SOL_OPT,
+const xc_func_info_type xc_func_info_gga_x_pbe_sol_genxc = {
+ XC_GGA_X_PBE_SOL_GENXC,
XC_EXCHANGE,
"Perdew, Burke & Ernzerhof SOL",
XC_FAMILY_GGA,
@@ -110,14 +113,14 @@ const xc_func_info_type xc_func_info_gga_x_pbe_sol_opt = {
1e-15,
{PBE_N_PAR, pbe_names, pbe_desc, pbe_sol_values, set_ext_params_cpy},
gga_x_pbe_init, NULL,
- NULL, work_gga_x_pbe, NULL
+ NULL, work_gga_genxc, NULL
};
#ifdef __cplusplus
extern "C"
#endif
-const xc_func_info_type xc_func_info_gga_x_xpbe_opt = {
- XC_GGA_X_XPBE_OPT,
+const xc_func_info_type xc_func_info_gga_x_xpbe_genxc = {
+ XC_GGA_X_XPBE_GENXC,
XC_EXCHANGE,
"Extended PBE by Xu & Goddard III",
XC_FAMILY_GGA,
@@ -126,14 +129,14 @@ const xc_func_info_type xc_func_info_gga_x_xpbe_opt = {
1e-15,
{PBE_N_PAR, pbe_names, pbe_desc, pbe_xpbe_values, set_ext_params_cpy},
gga_x_pbe_init, NULL,
- NULL, work_gga_x_pbe, NULL
+ NULL, work_gga_genxc, NULL
};
#ifdef __cplusplus
extern "C"
#endif
-const xc_func_info_type xc_func_info_gga_x_pbe_jsjr_opt = {
- XC_GGA_X_PBE_JSJR_OPT,
+const xc_func_info_type xc_func_info_gga_x_pbe_jsjr_genxc = {
+ XC_GGA_X_PBE_JSJR_GENXC,
XC_EXCHANGE,
"Reparametrized PBE by Pedroza, Silva & Capelle",
XC_FAMILY_GGA,
@@ -142,14 +145,14 @@ const xc_func_info_type xc_func_info_gga_x_pbe_jsjr_opt = {
1e-15,
{PBE_N_PAR, pbe_names, pbe_desc, pbe_jsjr_values, set_ext_params_cpy},
gga_x_pbe_init, NULL,
- NULL, work_gga_x_pbe, NULL
+ NULL, work_gga_genxc, NULL
};
#ifdef __cplusplus
extern "C"
#endif
-const xc_func_info_type xc_func_info_gga_x_pbek1_vdw_opt = {
- XC_GGA_X_PBEK1_VDW_OPT,
+const xc_func_info_type xc_func_info_gga_x_pbek1_vdw_genxc = {
+ XC_GGA_X_PBEK1_VDW_GENXC,
XC_EXCHANGE,
"Reparametrized PBE for vdW",
XC_FAMILY_GGA,
@@ -158,14 +161,14 @@ const xc_func_info_type xc_func_info_gga_x_pbek1_vdw_opt = {
1e-15,
{PBE_N_PAR, pbe_names, pbe_desc, pbe_k1_vdw_values, set_ext_params_cpy},
gga_x_pbe_init, NULL,
- NULL, work_gga_x_pbe, NULL
+ NULL, work_gga_genxc, NULL
};
#ifdef __cplusplus
extern "C"
#endif
-const xc_func_info_type xc_func_info_gga_x_apbe_opt = {
- XC_GGA_X_APBE_OPT,
+const xc_func_info_type xc_func_info_gga_x_apbe_genxc = {
+ XC_GGA_X_APBE_GENXC,
XC_EXCHANGE,
"mu fixed from the semiclassical neutral atom",
XC_FAMILY_GGA,
@@ -174,14 +177,14 @@ const xc_func_info_type xc_func_info_gga_x_apbe_opt = {
1e-15,
{PBE_N_PAR, pbe_names, pbe_desc, pbe_apbe_values, set_ext_params_cpy},
gga_x_pbe_init, NULL,
- NULL, work_gga_x_pbe, NULL
+ NULL, work_gga_genxc, NULL
};
#ifdef __cplusplus
extern "C"
#endif
-const xc_func_info_type xc_func_info_gga_x_pbe_tca_opt = {
- XC_GGA_X_PBE_TCA_OPT,
+const xc_func_info_type xc_func_info_gga_x_pbe_tca_genxc = {
+ XC_GGA_X_PBE_TCA_GENXC,
XC_EXCHANGE,
"PBE revised by Tognetti et al",
XC_FAMILY_GGA,
@@ -190,14 +193,14 @@ const xc_func_info_type xc_func_info_gga_x_pbe_tca_opt = {
1e-15,
{PBE_N_PAR, pbe_names, pbe_desc, pbe_tca_values, set_ext_params_cpy},
gga_x_pbe_init, NULL,
- NULL, work_gga_x_pbe, NULL
+ NULL, work_gga_genxc, NULL
};
#ifdef __cplusplus
extern "C"
#endif
-const xc_func_info_type xc_func_info_gga_x_pbe_mol_opt = {
- XC_GGA_X_PBE_MOL_OPT,
+const xc_func_info_type xc_func_info_gga_x_pbe_mol_genxc = {
+ XC_GGA_X_PBE_MOL_GENXC,
XC_EXCHANGE,
"Reparametrized PBE by del Campo, Gazquez, Trickey & Vela",
XC_FAMILY_GGA,
@@ -206,14 +209,14 @@ const xc_func_info_type xc_func_info_gga_x_pbe_mol_opt = {
1e-15,
{PBE_N_PAR, pbe_names, pbe_desc, pbe_mol_values, set_ext_params_cpy},
gga_x_pbe_init, NULL,
- NULL, work_gga_x_pbe, NULL
+ NULL, work_gga_genxc, NULL
};
#ifdef __cplusplus
extern "C"
#endif
-const xc_func_info_type xc_func_info_gga_x_bcgp_opt = {
- XC_GGA_X_BCGP_OPT,
+const xc_func_info_type xc_func_info_gga_x_bcgp_genxc = {
+ XC_GGA_X_BCGP_GENXC,
XC_EXCHANGE,
"Burke, Cancio, Gould, and Pittalis",
XC_FAMILY_GGA,
@@ -222,14 +225,14 @@ const xc_func_info_type xc_func_info_gga_x_bcgp_opt = {
1e-15,
{PBE_N_PAR, pbe_names, pbe_desc, pbe_bcgp_values, set_ext_params_cpy},
gga_x_pbe_init, NULL,
- NULL, work_gga_x_pbe, NULL
+ NULL, work_gga_genxc, NULL
};
#ifdef __cplusplus
extern "C"
#endif
-const xc_func_info_type xc_func_info_gga_x_pbefe_opt = {
- XC_GGA_X_PBEFE_OPT,
+const xc_func_info_type xc_func_info_gga_x_pbefe_genxc = {
+ XC_GGA_X_PBEFE_GENXC,
XC_EXCHANGE,
"PBE for formation energies",
XC_FAMILY_GGA,
@@ -238,7 +241,7 @@ const xc_func_info_type xc_func_info_gga_x_pbefe_opt = {
1e-15,
{PBE_N_PAR, pbe_names, pbe_desc, pbe_fe_values, set_ext_params_cpy},
gga_x_pbe_init, NULL,
- NULL, work_gga_x_pbe, NULL
+ NULL, work_gga_genxc, NULL
};
#define PBEL_N_PAR 3
@@ -277,8 +280,8 @@ pbe_lambda_set_ext_params(xc_func_type *p, const double *ext_params)
#ifdef __cplusplus
extern "C"
#endif
-const xc_func_info_type xc_func_info_gga_x_lambda_lo_n_opt = {
- XC_GGA_X_LAMBDA_LO_N_OPT,
+const xc_func_info_type xc_func_info_gga_x_lambda_lo_n_genxc = {
+ XC_GGA_X_LAMBDA_LO_N_GENXC,
XC_EXCHANGE,
"lambda_LO(N) version of PBE",
XC_FAMILY_GGA,
@@ -287,14 +290,14 @@ const xc_func_info_type xc_func_info_gga_x_lambda_lo_n_opt = {
1e-15,
{PBEL_N_PAR, pbe_lambda_names, pbe_lambda_desc, pbe_lambda_lo_n_values, pbe_lambda_set_ext_params},
gga_x_pbe_init, NULL,
- NULL, work_gga_x_pbe, NULL
+ NULL, work_gga_genxc, NULL
};
#ifdef __cplusplus
extern "C"
#endif
-const xc_func_info_type xc_func_info_gga_x_lambda_ch_n_opt = {
- XC_GGA_X_LAMBDA_CH_N_OPT,
+const xc_func_info_type xc_func_info_gga_x_lambda_ch_n_genxc = {
+ XC_GGA_X_LAMBDA_CH_N_GENXC,
XC_EXCHANGE,
"lambda_CH(N) version of PBE",
XC_FAMILY_GGA,
@@ -303,14 +306,14 @@ const xc_func_info_type xc_func_info_gga_x_lambda_ch_n_opt = {
1e-15,
{PBEL_N_PAR, pbe_lambda_names, pbe_lambda_desc, pbe_lambda_ch_n_values, pbe_lambda_set_ext_params},
gga_x_pbe_init, NULL,
- NULL, work_gga_x_pbe, NULL
+ NULL, work_gga_genxc, NULL
};
#ifdef __cplusplus
extern "C"
#endif
-const xc_func_info_type xc_func_info_gga_x_lambda_oc2_n_opt = {
- XC_GGA_X_LAMBDA_OC2_N_OPT,
+const xc_func_info_type xc_func_info_gga_x_lambda_oc2_n_genxc = {
+ XC_GGA_X_LAMBDA_OC2_N_GENXC,
XC_EXCHANGE,
"lambda_OC2(N) version of PBE",
XC_FAMILY_GGA,
@@ -319,7 +322,7 @@ const xc_func_info_type xc_func_info_gga_x_lambda_oc2_n_opt = {
1e-15,
{PBEL_N_PAR, pbe_lambda_names, pbe_lambda_desc, pbe_lambda_oc2_n_values, pbe_lambda_set_ext_params},
gga_x_pbe_init, NULL,
- NULL, work_gga_x_pbe, NULL
+ NULL, work_gga_genxc, NULL
};
diff --git a/ref/genxc/gga_x_pbe_genxc.h b/ref/genxc/gga_x_pbe_genxc.h
new file mode 100644
index 0000000..a940426
--- /dev/null
+++ b/ref/genxc/gga_x_pbe_genxc.h
@@ -0,0 +1,14 @@
+#define XC_GGA_X_PBE_GENXC 1101 /* Perdew, Burke & Ernzerhof exchange */
+#define XC_GGA_X_PBE_R_GENXC 1102 /* Perdew, Burke & Ernzerhof exchange (revised) */
+#define XC_GGA_X_PBE_SOL_GENXC 1116 /* Perdew, Burke & Ernzerhof exchange (solids) */
+#define XC_GGA_X_XPBE_GENXC 1123 /* xPBE reparametrization by Xu & Goddard */
+#define XC_GGA_X_PBE_JSJR_GENXC 1126 /* JSJR reparametrization by Pedroza, Silva & Capelle */
+#define XC_GGA_X_PBEK1_VDW_GENXC 1140 /* PBE reparametrization for vdW */
+#define XC_GGA_X_APBE_GENXC 1184 /* mu fixed from the semiclassical neutral atom */
+#define XC_GGA_X_PBE_TCA_GENXC 1059 /* PBE revised by Tognetti et al */
+#define XC_GGA_X_PBE_MOL_GENXC 1049 /* Del Campo, Gazquez, Trickey and Vela (PBE-like) */
+#define XC_GGA_X_LAMBDA_LO_N_GENXC 1045 /* lambda_LO(N) version of PBE */
+#define XC_GGA_X_LAMBDA_CH_N_GENXC 1044 /* lambda_CH(N) version of PBE */
+#define XC_GGA_X_LAMBDA_OC2_N_GENXC 1040 /* lambda_OC2(N) version of PBE */
+#define XC_GGA_X_BCGP_GENXC 1038 /* Burke, Cancio, Gould, and Pittalis */
+#define XC_GGA_X_PBEFE_GENXC 1265 /* PBE for formation energies */
diff --git a/ref/maple2c/gga_x_pbeopt.c b/ref/genxc/gga_x_pbe_genxc_funcs.h
similarity index 100%
rename from ref/maple2c/gga_x_pbeopt.c
rename to ref/genxc/gga_x_pbe_genxc_funcs.h
diff --git a/ref/common/work_gga_x_pbe.c b/ref/genxc/work_gga_genxc.h
similarity index 99%
rename from ref/common/work_gga_x_pbe.c
rename to ref/genxc/work_gga_genxc.h
index 4d41971..fa62e7f 100644
--- a/ref/common/work_gga_x_pbe.c
+++ b/ref/genxc/work_gga_genxc.h
@@ -24,7 +24,7 @@
* @param[in,out] func_type: pointer to functional structure
*/
static void
-work_gga_x_pbe(const XC(func_type) *p, size_t np,
+work_gga_genxc(const XC(func_type) *p, size_t np,
#ifdef USE_INTERNAL_COUNTERS
const double *irho, const double *isigma, double *izk,
double *ivrho, double *ivsigma, double *iv2rho2, double *iv2rhosigma, double *iv2sigma2,
diff --git a/ref/gga_x_pbe b/ref/gga_x_pbe
deleted file mode 100755
index 2492791fdf0e80f1e34578a42375834d95b426d5..0000000000000000000000000000000000000000
GIT binary patch
literal 0
HcmV?d00001
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diff --git a/ref/gga_x_pbe.c b/ref/gga_x_pbe.c
deleted file mode 100644
index 3bfda67..0000000
--- a/ref/gga_x_pbe.c
+++ /dev/null
@@ -1,118 +0,0 @@
-#include <stdio.h>
-#include <stdlib.h>
-#include <time.h>
-#include "common/xc.h"
-#include "common/gga_x_pbe.h"
-
-double getTimeStamp() {
- struct timespec ts;
- clock_gettime(CLOCK_MONOTONIC, &ts);
- return (double)ts.tv_sec + (double)ts.tv_nsec * 1.e-9;
-}
-
-void cache_flush(const void *p, unsigned int allocation_size) {
- const size_t cache_line = 64;
- const char *cp = (const char *)p;
-
- if(p == NULL || allocation_size <= 0) {
- return;
- }
-
- for(int i = 0; i < allocation_size; i += cache_line) {
- asm volatile("clflush (%0)\n\t" : : "r"(&cp[i]) : "memory");
- }
-
- asm volatile("sfence\n\t" : : : "memory");
-}
-
-int main() {
- xc_func_type gga;
- int i;
- int npoints = 10000000;
- //int npoints = 100;
- double *rho, *sigma;
- double *zk, zkp, *vrho, vrhop[2], *vsigma, vsigmap[3];
- double *v2rho2, *v2rhosigma, *v2sigma2;
- double *v3rho3, *v3rho2sigma, *v3rhosigma2, *v3sigma3;
- double *v4rho4, *v4rho3sigma, *v4rho2sigma2, *v4rhosigma3, *v4sigma4;
- double S, E;
-
- rho = (double*) malloc( 2*npoints*sizeof(double));
- sigma = (double*) malloc( 3*npoints*sizeof(double));
- zk = (double*) malloc( 1*npoints*sizeof(double));
- vrho = (double*) malloc( 2*npoints*sizeof(double));
- vsigma = (double*) malloc( 3*npoints*sizeof(double));
- v2rho2 = (double*) malloc( 3*npoints*sizeof(double));
- v2rhosigma = (double*) malloc( 6*npoints*sizeof(double));
- v2sigma2 = (double*) malloc( 6*npoints*sizeof(double));
- #ifdef KXC
- v3rho3 = (double*) malloc( 4*npoints*sizeof(double));
- v3rho2sigma = (double*) malloc( 9*npoints*sizeof(double));
- v3rhosigma2 = (double*) malloc(12*npoints*sizeof(double));
- v3sigma3 = (double*) malloc(10*npoints*sizeof(double));
- #else
- v3rho3 = (double*) NULL;
- v3rho2sigma = (double*) NULL;
- v3rhosigma2 = (double*) NULL;
- v3sigma3 = (double*) NULL;
- #endif
- #ifdef LXC
- v4rho4 = (double*) malloc( 5*npoints*sizeof(double));
- v4rho3sigma = (double*) malloc(12*npoints*sizeof(double));
- v4rho2sigma2 = (double*) malloc(18*npoints*sizeof(double));
- v4rhosigma3 = (double*) malloc(20*npoints*sizeof(double));
- v4sigma4 = (double*) malloc(15*npoints*sizeof(double));
- #else
- v4rho4 = (double*) NULL;
- v4rho3sigma = (double*) NULL;
- v4rho2sigma2 = (double*) NULL;
- v4rhosigma3 = (double*) NULL;
- v4sigma4 = (double*) NULL;
- #endif
-
- if(xc_func_init(&gga, XC_GGA_X_BCGP, XC_POLARIZED) < 0) {
- fprintf(stderr, "XC_GGA_X_BCGP not found!\n");
- return -1;
- }
-
- for(i=0; i<npoints; i++){
- rho[2*i + 0] = 0.048 + i/(double)(npoints);
- rho[2*i + 1] = 0.025;
- sigma[3*i + 0] = 0.0046;
- sigma[3*i + 1] = 0.0044;
- sigma[3*i + 2] = 0.0041;
- }
-
- cache_flush(rho, 2 * npoints * sizeof(double));
- cache_flush(sigma, 3 * npoints * sizeof(double));
- cache_flush(zk, 1 * npoints * sizeof(double));
- cache_flush(vrho, 2 * npoints * sizeof(double));
- cache_flush(vsigma, 3 * npoints * sizeof(double));
- cache_flush(v2rho2, 3 * npoints * sizeof(double));
- cache_flush(v2rhosigma, 6 * npoints * sizeof(double));
- cache_flush(v2sigma2, 6 * npoints * sizeof(double));
- #ifdef KXC
- cache_flush(v3rho3, 4 * npoints * sizeof(double));
- cache_flush(v3rho2sigma, 9 * npoints * sizeof(double));
- cache_flush(v3rhosigma2, 12 * npoints * sizeof(double));
- cache_flush(v3sigma3, 10 * npoints * sizeof(double));
- #endif
- #ifdef LXC
- cache_flush(v4rho4, 5 * npoints * sizeof(double));
- cache_flush(v4rho3sigma, 12 * npoints * sizeof(double));
- cache_flush(v4rho2sigma2, 18 * npoints * sizeof(double));
- cache_flush(v4rhosigma3, 20 * npoints * sizeof(double));
- cache_flush(v4sigma4, 15 * npoints * sizeof(double));
- #endif
-
- S = getTimeStamp();
- xc_gga(&gga, npoints, rho, sigma, zk, vrho, vsigma, v2rho2, v2rhosigma, v2sigma2, v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3, v4rho4, v4rho3sigma, v4rho2sigma2, v4rhosigma3, v4sigma4);
- E = getTimeStamp();
- fprintf(stderr, "GGA_X_PBE: %.4fs\n", E-S);
- /*for(i=0; i<npoints; i++){
- fprintf(stderr, "%16.10lf\t%16.10lf\t%16.10lf\n", rho[2*i + 0], vrho[2*i + 0], v2rho2[3*i + 0]);
- }*/
-
- xc_func_end(&gga);
- return 0;
-}
diff --git a/ref/gga_x_pbe_both.c b/ref/gga_x_pbe_both.c
deleted file mode 100644
index b92e430..0000000
--- a/ref/gga_x_pbe_both.c
+++ /dev/null
@@ -1,161 +0,0 @@
-#include <stdio.h>
-#include <stdlib.h>
-#include <xc.h>
-#include <time.h>
-
-double getTimeStamp() {
- struct timespec ts;
- clock_gettime(CLOCK_MONOTONIC, &ts);
- return (double)ts.tv_sec + (double)ts.tv_nsec * 1.e-9;
-}
-
-void cache_flush(const void *p, unsigned int allocation_size) {
- const size_t cache_line = 64;
- const char *cp = (const char *)p;
-
- if(p == NULL || allocation_size <= 0) {
- return;
- }
-
- for(int i = 0; i < allocation_size; i += cache_line) {
- asm volatile("clflush (%0)\n\t" : : "r"(&cp[i]) : "memory");
- }
-
- asm volatile("sfence\n\t" : : : "memory");
-}
-
-int main() {
- xc_func_type gga, ggaopt;
- int i;
- int npoints = 10000000;
- //int npoints = 100;
- double *rho, *sigma;
- double *zk, zkp, *vrho, vrhop[2], *vsigma, vsigmap[3];
- double *v2rho2, *v2rhosigma, *v2sigma2;
- double *v3rho3, *v3rho2sigma, *v3rhosigma2, *v3sigma3;
- double *v4rho4, *v4rho3sigma, *v4rho2sigma2, *v4rhosigma3, *v4sigma4;
- double S, E;
-
- rho = (double*) malloc( 2*npoints*sizeof(double));
- sigma = (double*) malloc( 3*npoints*sizeof(double));
- zk = (double*) malloc( 1*npoints*sizeof(double));
- vrho = (double*) malloc( 2*npoints*sizeof(double));
- vsigma = (double*) malloc( 3*npoints*sizeof(double));
- v2rho2 = (double*) malloc( 3*npoints*sizeof(double));
- v2rhosigma = (double*) malloc( 6*npoints*sizeof(double));
- v2sigma2 = (double*) malloc( 6*npoints*sizeof(double));
- #ifdef KXC
- v3rho3 = (double*) malloc( 4*npoints*sizeof(double));
- v3rho2sigma = (double*) malloc( 9*npoints*sizeof(double));
- v3rhosigma2 = (double*) malloc(12*npoints*sizeof(double));
- v3sigma3 = (double*) malloc(10*npoints*sizeof(double));
- #else
- v3rho3 = (double*) NULL;
- v3rho2sigma = (double*) NULL;
- v3rhosigma2 = (double*) NULL;
- v3sigma3 = (double*) NULL;
- #endif
- #ifdef LXC
- v4rho4 = (double*) malloc( 5*npoints*sizeof(double));
- v4rho3sigma = (double*) malloc(12*npoints*sizeof(double));
- v4rho2sigma2 = (double*) malloc(18*npoints*sizeof(double));
- v4rhosigma3 = (double*) malloc(20*npoints*sizeof(double));
- v4sigma4 = (double*) malloc(15*npoints*sizeof(double));
- #else
- v4rho4 = (double*) NULL;
- v4rho3sigma = (double*) NULL;
- v4rho2sigma2 = (double*) NULL;
- v4rhosigma3 = (double*) NULL;
- v4sigma4 = (double*) NULL;
- #endif
-
- if(xc_func_init(&gga, XC_GGA_X_BCGP, XC_POLARIZED) < 0) {
- fprintf(stderr, "XC_GGA_X_BCGP not found!\n");
- return -1;
- }
-
- if(xc_func_init(&ggaopt, XC_GGA_X_BCGP_OPT, XC_POLARIZED) < 0) {
- fprintf(stderr, "XC_GGA_X_BCGP_OPT not found!\n");
- return -1;
- }
-
- for(i=0; i<npoints; i++){
- rho[2*i + 0] = 0.048 + i/(double)(npoints);
- rho[2*i + 1] = 0.025;
- sigma[3*i + 0] = 0.0046;
- sigma[3*i + 1] = 0.0044;
- sigma[3*i + 2] = 0.0041;
- }
-
- cache_flush(rho, 2 * npoints * sizeof(double));
- cache_flush(sigma, 3 * npoints * sizeof(double));
- cache_flush(zk, 1 * npoints * sizeof(double));
- cache_flush(vrho, 2 * npoints * sizeof(double));
- cache_flush(vsigma, 3 * npoints * sizeof(double));
- cache_flush(v2rho2, 3 * npoints * sizeof(double));
- cache_flush(v2rhosigma, 6 * npoints * sizeof(double));
- cache_flush(v2sigma2, 6 * npoints * sizeof(double));
- #ifdef KXC
- cache_flush(v3rho3, 4 * npoints * sizeof(double));
- cache_flush(v3rho2sigma, 9 * npoints * sizeof(double));
- cache_flush(v3rhosigma2, 12 * npoints * sizeof(double));
- cache_flush(v3sigma3, 10 * npoints * sizeof(double));
- #endif
- #ifdef LXC
- cache_flush(v4rho4, 5 * npoints * sizeof(double));
- cache_flush(v4rho3sigma, 12 * npoints * sizeof(double));
- cache_flush(v4rho2sigma2, 18 * npoints * sizeof(double));
- cache_flush(v4rhosigma3, 20 * npoints * sizeof(double));
- cache_flush(v4sigma4, 15 * npoints * sizeof(double));
- #endif
-
- S = getTimeStamp();
- xc_gga(&ggaopt, npoints, rho, sigma, zk, vrho, vsigma, v2rho2, v2rhosigma, v2sigma2, v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3, v4rho4, v4rho3sigma, v4rho2sigma2, v4rhosigma3, v4sigma4);
- E = getTimeStamp();
- fprintf(stderr, "GGA_X_PBE_OPT: %.4fs\n", E-S);
- /*for(i=0; i<npoints; i++){
- fprintf(stderr, "%16.10lf\t%16.10lf\t%16.10lf\n", rho[2*i + 0], vrho[2*i + 0], v2rho2[3*i + 0]);
- }*/
-
- for(i=0; i<npoints; i++){
- rho[2*i + 0] = 0.048 + i/(double)(npoints);
- rho[2*i + 1] = 0.025;
- sigma[3*i + 0] = 0.0046;
- sigma[3*i + 1] = 0.0044;
- sigma[3*i + 2] = 0.0041;
- }
-
- cache_flush(rho, 2 * npoints * sizeof(double));
- cache_flush(sigma, 3 * npoints * sizeof(double));
- cache_flush(zk, 1 * npoints * sizeof(double));
- cache_flush(vrho, 2 * npoints * sizeof(double));
- cache_flush(vsigma, 3 * npoints * sizeof(double));
- cache_flush(v2rho2, 3 * npoints * sizeof(double));
- cache_flush(v2rhosigma, 6 * npoints * sizeof(double));
- cache_flush(v2sigma2, 6 * npoints * sizeof(double));
- #ifdef KXC
- cache_flush(v3rho3, 4 * npoints * sizeof(double));
- cache_flush(v3rho2sigma, 9 * npoints * sizeof(double));
- cache_flush(v3rhosigma2, 12 * npoints * sizeof(double));
- cache_flush(v3sigma3, 10 * npoints * sizeof(double));
- #endif
- #ifdef LXC
- cache_flush(v4rho4, 5 * npoints * sizeof(double));
- cache_flush(v4rho3sigma, 12 * npoints * sizeof(double));
- cache_flush(v4rho2sigma2, 18 * npoints * sizeof(double));
- cache_flush(v4rhosigma3, 20 * npoints * sizeof(double));
- cache_flush(v4sigma4, 15 * npoints * sizeof(double));
- #endif
-
- S = getTimeStamp();
- xc_gga(&gga, npoints, rho, sigma, zk, vrho, vsigma, v2rho2, v2rhosigma, v2sigma2, v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3, v4rho4, v4rho3sigma, v4rho2sigma2, v4rhosigma3, v4sigma4);
- E = getTimeStamp();
- fprintf(stderr, "GGA_X_PBE: %.4fs\n", E-S);
- /*for(i=0; i<npoints; i++){
- fprintf(stderr, "%16.10lf\t%16.10lf\t%16.10lf\n", rho[2*i + 0], vrho[2*i + 0], v2rho2[3*i + 0]);
- }*/
-
- xc_func_end(&gga);
- xc_func_end(&ggaopt);
- return 0;
-}
diff --git a/ref/gga_x_pbeopt.c b/ref/gga_x_pbeopt.c
deleted file mode 100644
index ec3f509..0000000
--- a/ref/gga_x_pbeopt.c
+++ /dev/null
@@ -1,119 +0,0 @@
-#include <stdio.h>
-#include <stdlib.h>
-#include <xc.h>
-#include <time.h>
-#include <omp.h>
-
-double getTimeStamp() {
- struct timespec ts;
- clock_gettime(CLOCK_MONOTONIC, &ts);
- return (double)ts.tv_sec + (double)ts.tv_nsec * 1.e-9;
-}
-
-void cache_flush(const void *p, unsigned int allocation_size) {
- const size_t cache_line = 64;
- const char *cp = (const char *)p;
-
- if(p == NULL || allocation_size <= 0) {
- return;
- }
-
- for(int i = 0; i < allocation_size; i += cache_line) {
- asm volatile("clflush (%0)\n\t" : : "r"(&cp[i]) : "memory");
- }
-
- asm volatile("sfence\n\t" : : : "memory");
-}
-
-int main() {
- xc_func_type ggaopt;
- int i;
- int npoints = 10000000;
- //int npoints = 100;
- double *rho, *sigma;
- double *zk, zkp, *vrho, vrhop[2], *vsigma, vsigmap[3];
- double *v2rho2, *v2rhosigma, *v2sigma2;
- double *v3rho3, *v3rho2sigma, *v3rhosigma2, *v3sigma3;
- double *v4rho4, *v4rho3sigma, *v4rho2sigma2, *v4rhosigma3, *v4sigma4;
- double S, E;
-
- rho = (double*) malloc( 2*npoints*sizeof(double));
- sigma = (double*) malloc( 3*npoints*sizeof(double));
- zk = (double*) malloc( 1*npoints*sizeof(double));
- vrho = (double*) malloc( 2*npoints*sizeof(double));
- vsigma = (double*) malloc( 3*npoints*sizeof(double));
- v2rho2 = (double*) malloc( 3*npoints*sizeof(double));
- v2rhosigma = (double*) malloc( 6*npoints*sizeof(double));
- v2sigma2 = (double*) malloc( 6*npoints*sizeof(double));
- #ifdef KXC
- v3rho3 = (double*) malloc( 4*npoints*sizeof(double));
- v3rho2sigma = (double*) malloc( 9*npoints*sizeof(double));
- v3rhosigma2 = (double*) malloc(12*npoints*sizeof(double));
- v3sigma3 = (double*) malloc(10*npoints*sizeof(double));
- #else
- v3rho3 = (double*) NULL;
- v3rho2sigma = (double*) NULL;
- v3rhosigma2 = (double*) NULL;
- v3sigma3 = (double*) NULL;
- #endif
- #ifdef LXC
- v4rho4 = (double*) malloc( 5*npoints*sizeof(double));
- v4rho3sigma = (double*) malloc(12*npoints*sizeof(double));
- v4rho2sigma2 = (double*) malloc(18*npoints*sizeof(double));
- v4rhosigma3 = (double*) malloc(20*npoints*sizeof(double));
- v4sigma4 = (double*) malloc(15*npoints*sizeof(double));
- #else
- v4rho4 = (double*) NULL;
- v4rho3sigma = (double*) NULL;
- v4rho2sigma2 = (double*) NULL;
- v4rhosigma3 = (double*) NULL;
- v4sigma4 = (double*) NULL;
- #endif
-
- if(xc_func_init(&ggaopt, XC_GGA_X_BCGP_OPT, XC_POLARIZED) < 0) {
- fprintf(stderr, "XC_GGA_X_BCGP_OPT not found!\n");
- return -1;
- }
-
- #pragma omp parallel for
- for(i=0; i<npoints; i++){
- rho[2*i + 0] = 0.048 + i/(double)(npoints);
- rho[2*i + 1] = 0.025;
- sigma[3*i + 0] = 0.0046;
- sigma[3*i + 1] = 0.0044;
- sigma[3*i + 2] = 0.0041;
- }
-
- cache_flush(rho, 2 * npoints * sizeof(double));
- cache_flush(sigma, 3 * npoints * sizeof(double));
- cache_flush(zk, 1 * npoints * sizeof(double));
- cache_flush(vrho, 2 * npoints * sizeof(double));
- cache_flush(vsigma, 3 * npoints * sizeof(double));
- cache_flush(v2rho2, 3 * npoints * sizeof(double));
- cache_flush(v2rhosigma, 6 * npoints * sizeof(double));
- cache_flush(v2sigma2, 6 * npoints * sizeof(double));
- #ifdef KXC
- cache_flush(v3rho3, 4 * npoints * sizeof(double));
- cache_flush(v3rho2sigma, 9 * npoints * sizeof(double));
- cache_flush(v3rhosigma2, 12 * npoints * sizeof(double));
- cache_flush(v3sigma3, 10 * npoints * sizeof(double));
- #endif
- #ifdef LXC
- cache_flush(v4rho4, 5 * npoints * sizeof(double));
- cache_flush(v4rho3sigma, 12 * npoints * sizeof(double));
- cache_flush(v4rho2sigma2, 18 * npoints * sizeof(double));
- cache_flush(v4rhosigma3, 20 * npoints * sizeof(double));
- cache_flush(v4sigma4, 15 * npoints * sizeof(double));
- #endif
-
- S = getTimeStamp();
- xc_gga(&ggaopt, npoints, rho, sigma, zk, vrho, vsigma, v2rho2, v2rhosigma, v2sigma2, v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3, v4rho4, v4rho3sigma, v4rho2sigma2, v4rhosigma3, v4sigma4);
- E = getTimeStamp();
- fprintf(stderr, "GGA_X_PBE_OPT: %.4fs\n", E-S);
- /*for(i=0; i<npoints; i++){
- fprintf(stderr, "%16.10lf\t%16.10lf\t%16.10lf\n", rho[2*i + 0], vrho[2*i + 0], v2rho2[3*i + 0]);
- }*/
-
- xc_func_end(&ggaopt);
- return 0;
-}
diff --git a/ref/common/gga_x_pbe.c b/ref/libxc/gga_x_pbe.c
similarity index 99%
rename from ref/common/gga_x_pbe.c
rename to ref/libxc/gga_x_pbe.c
index 605036f..2bc3cac 100644
--- a/ref/common/gga_x_pbe.c
+++ b/ref/libxc/gga_x_pbe.c
@@ -6,7 +6,7 @@
file, You can obtain one at http://mozilla.org/MPL/2.0/.
*/
-#include "util.h"
+#include "../common/util.h"
#include "gga_x_pbe.h"
typedef struct{
@@ -57,9 +57,8 @@ static const double pbe_bcgp_values[PBE_N_PAR] =
static const double pbe_fe_values[PBE_N_PAR] =
{0.437, 0.346};
-#include "../maple2c/gga_x_pbe.c"
-#include "work_gga.c"
-
+#include "gga_x_pbe_funcs.h"
+#include "work_gga.h"
#ifdef __cplusplus
extern "C"
diff --git a/ref/common/gga_x_pbe.h b/ref/libxc/gga_x_pbe.h
similarity index 100%
rename from ref/common/gga_x_pbe.h
rename to ref/libxc/gga_x_pbe.h
diff --git a/ref/maple2c/gga_x_pbe.c b/ref/libxc/gga_x_pbe_funcs.h
similarity index 100%
rename from ref/maple2c/gga_x_pbe.c
rename to ref/libxc/gga_x_pbe_funcs.h
diff --git a/ref/common/work_gga.c b/ref/libxc/work_gga.h
similarity index 99%
rename from ref/common/work_gga.c
rename to ref/libxc/work_gga.h
index 9b47b93..7e326d0 100644
--- a/ref/common/work_gga.c
+++ b/ref/libxc/work_gga.h
@@ -17,7 +17,7 @@
#include <fenv.h>
#endif
-#include "xc.h"
+#include "../common/xc.h"
/* hack to avoid compiler warnings */
#define NOARG
diff --git a/ref/main.c b/ref/main.c
new file mode 100644
index 0000000..19fdae3
--- /dev/null
+++ b/ref/main.c
@@ -0,0 +1,154 @@
+#include <stdio.h>
+#include <stdlib.h>
+#include <time.h>
+#include <float.h>
+#include "common/xc.h"
+#include "libxc/gga_x_pbe.h"
+#include "genxc/gga_x_pbe_genxc.h"
+
+// Precision for correctness checking
+#define EPSILON 0.00000001
+
+int nearlyEqual(double a, double b) {
+ //double abs_a = abs(a);
+ //double abs_b = abs(b);
+ double diff = abs(a - b);
+
+ //if(a == b) { return 1; }
+ //if(a == 0 || b == 0 || abs_a + abs_b < MIN_NORMAL) { return diff < (EPSILON * MIN_NORMAL); }
+ //return (diff / min((abs_a + abs_b), DBL_MAX)) < EPSILON;
+ return diff < EPSILON;
+}
+
+double getTimeStamp() {
+ struct timespec ts;
+ clock_gettime(CLOCK_MONOTONIC, &ts);
+ return (double)ts.tv_sec + (double)ts.tv_nsec * 1.e-9;
+}
+
+int main() {
+ xc_func_type gga_libxc, gga_genxc;
+ int i;
+ int npoints = 10000000;
+ //int npoints = 100;
+ double *rho_libxc, *sigma_libxc;
+ double *rho_genxc, *sigma_genxc;
+ double *zk_libxc, *vrho_libxc, *vsigma_libxc;
+ double *zk_genxc, *vrho_genxc, *vsigma_genxc;
+ double *v2rho2_libxc, *v2rhosigma_libxc, *v2sigma2_libxc;
+ double *v2rho2_genxc, *v2rhosigma_genxc, *v2sigma2_genxc;
+ double *v3rho3_libxc, *v3rho2sigma_libxc, *v3rhosigma2_libxc, *v3sigma3_libxc;
+ double *v3rho3_genxc, *v3rho2sigma_genxc, *v3rhosigma2_genxc, *v3sigma3_genxc;
+ double *v4rho4_libxc, *v4rho3sigma_libxc, *v4rho2sigma2_libxc, *v4rhosigma3_libxc, *v4sigma4_libxc;
+ double *v4rho4_genxc, *v4rho3sigma_genxc, *v4rho2sigma2_genxc, *v4rhosigma3_genxc, *v4sigma4_genxc;
+ double S, E;
+
+ rho_libxc = (double*) malloc( 2*npoints*sizeof(double));
+ sigma_libxc = (double*) malloc( 3*npoints*sizeof(double));
+ zk_libxc = (double*) malloc( 1*npoints*sizeof(double));
+ vrho_libxc = (double*) malloc( 2*npoints*sizeof(double));
+ vsigma_libxc = (double*) malloc( 3*npoints*sizeof(double));
+ v2rho2_libxc = (double*) malloc( 3*npoints*sizeof(double));
+ v2rhosigma_libxc = (double*) malloc( 6*npoints*sizeof(double));
+ v2sigma2_libxc = (double*) malloc( 6*npoints*sizeof(double));
+ rho_genxc = (double*) malloc( 2*npoints*sizeof(double));
+ sigma_genxc = (double*) malloc( 3*npoints*sizeof(double));
+ zk_genxc = (double*) malloc( 1*npoints*sizeof(double));
+ vrho_genxc = (double*) malloc( 2*npoints*sizeof(double));
+ vsigma_genxc = (double*) malloc( 3*npoints*sizeof(double));
+ v2rho2_genxc = (double*) malloc( 3*npoints*sizeof(double));
+ v2rhosigma_genxc = (double*) malloc( 6*npoints*sizeof(double));
+ v2sigma2_genxc = (double*) malloc( 6*npoints*sizeof(double));
+ #ifdef KXC
+ v3rho3_libxc = (double*) malloc( 4*npoints*sizeof(double));
+ v3rho2sigma_libxc = (double*) malloc( 9*npoints*sizeof(double));
+ v3rhosigma2_libxc = (double*) malloc(12*npoints*sizeof(double));
+ v3sigma3_libxc = (double*) malloc(10*npoints*sizeof(double));
+ v3rho3_genxc = (double*) malloc( 4*npoints*sizeof(double));
+ v3rho2sigma_genxc = (double*) malloc( 9*npoints*sizeof(double));
+ v3rhosigma2_genxc = (double*) malloc(12*npoints*sizeof(double));
+ v3sigma3_genxc = (double*) malloc(10*npoints*sizeof(double));
+ #else
+ v3rho3_libxc = (double*) NULL;
+ v3rho2sigma_libxc = (double*) NULL;
+ v3rhosigma2_libxc = (double*) NULL;
+ v3sigma3_libxc = (double*) NULL;
+ v3rho3_genxc = (double*) NULL;
+ v3rho2sigma_genxc = (double*) NULL;
+ v3rhosigma2_genxc = (double*) NULL;
+ v3sigma3_genxc = (double*) NULL;
+ #endif
+ #ifdef LXC
+ v4rho4_libxc = (double*) malloc( 5*npoints*sizeof(double));
+ v4rho3sigma_libxc = (double*) malloc(12*npoints*sizeof(double));
+ v4rho2sigma2_libxc = (double*) malloc(18*npoints*sizeof(double));
+ v4rhosigma3_libxc = (double*) malloc(20*npoints*sizeof(double));
+ v4sigma4_libxc = (double*) malloc(15*npoints*sizeof(double));
+ v4rho4_genxc = (double*) malloc( 5*npoints*sizeof(double));
+ v4rho3sigma_genxc = (double*) malloc(12*npoints*sizeof(double));
+ v4rho2sigma2_genxc = (double*) malloc(18*npoints*sizeof(double));
+ v4rhosigma3_genxc = (double*) malloc(20*npoints*sizeof(double));
+ v4sigma4_genxc = (double*) malloc(15*npoints*sizeof(double));
+ #else
+ v4rho4_genxc = (double*) NULL;
+ v4rho3sigma_genxc = (double*) NULL;
+ v4rho2sigma2_genxc = (double*) NULL;
+ v4rhosigma3_genxc = (double*) NULL;
+ v4sigma4_genxc = (double*) NULL;
+ #endif
+
+ if(xc_func_init(&gga_libxc, XC_GGA_X_BCGP, XC_POLARIZED) < 0) {
+ fprintf(stderr, "XC_GGA_X_BCGP not found!\n");
+ return -1;
+ }
+
+ for(i=0; i<npoints; i++){
+ rho_libxc[2*i + 0] = 0.048 + i/(double)(npoints);
+ rho_libxc[2*i + 1] = 0.025;
+ sigma_libxc[3*i + 0] = 0.0046;
+ sigma_libxc[3*i + 1] = 0.0044;
+ sigma_libxc[3*i + 2] = 0.0041;
+ }
+
+ S = getTimeStamp();
+ xc_gga(
+ &gga_libxc, npoints, rho_libxc, sigma_libxc, zk_libxc, vrho_libxc, vsigma_libxc, v2rho2_libxc, v2rhosigma_libxc, v2sigma2_libxc,
+ v3rho3_libxc, v3rho2sigma_libxc, v3rhosigma2_libxc, v3sigma3_libxc, v4rho4_libxc, v4rho3sigma_libxc, v4rho2sigma2_libxc,
+ v4rhosigma3_libxc, v4sigma4_libxc
+ );
+ E = getTimeStamp();
+ fprintf(stderr, "GGA_X_PBE: %.4fs\n", E-S);
+
+ if(xc_func_init(&gga_genxc, XC_GGA_X_BCGP_GENXC, XC_POLARIZED) < 0) {
+ fprintf(stderr, "XC_GGA_X_BCGP_GENXC not found!\n");
+ return -1;
+ }
+
+ for(i=0; i<npoints; i++){
+ rho_genxc[2*i + 0] = 0.048 + i/(double)(npoints);
+ rho_genxc[2*i + 1] = 0.025;
+ sigma_genxc[3*i + 0] = 0.0046;
+ sigma_genxc[3*i + 1] = 0.0044;
+ sigma_genxc[3*i + 2] = 0.0041;
+ }
+
+ S = getTimeStamp();
+ xc_gga(
+ &gga_genxc, npoints, rho_genxc, sigma_genxc, zk_genxc, vrho_genxc, vsigma_genxc, v2rho2_genxc, v2rhosigma_genxc, v2sigma2_genxc,
+ v3rho3_genxc, v3rho2sigma_genxc, v3rhosigma2_genxc, v3sigma3_genxc, v4rho4_genxc, v4rho3sigma_genxc, v4rho2sigma2_genxc,
+ v4rhosigma3_genxc, v4sigma4_genxc
+ );
+ E = getTimeStamp();
+ fprintf(stderr, "GGA_X_PBE_GENXC: %.4fs\n", E-S);
+
+ #define CHECK_CORRECTNESS(arr1,arr2,i); if(!nearlyEqual(arr1[i], arr2[i])) { fprintf(stderr, "Results differ!\n"); return -1; }
+ for(i = 0; i < npoints; i++) {
+ CHECK_CORRECTNESS(rho_libxc, rho_genxc, 2 * i + 0);
+ CHECK_CORRECTNESS(vrho_libxc, vrho_genxc, 2 * i + 0);
+ CHECK_CORRECTNESS(v2rho2_libxc, v2rho2_genxc, 3 * i + 0);
+ }
+
+ xc_func_end(&gga_libxc);
+ xc_func_end(&gga_genxc);
+ return 0;
+}
--
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