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restore the entire headers
1 parent 089c587 commit b38d8f0

2 files changed

Lines changed: 28 additions & 26 deletions

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‎include/exchcxx/impl/builtin/kernels/deorbitalized.hpp‎

Lines changed: 4 additions & 12 deletions
Original file line numberDiff line numberDiff line change
@@ -141,10 +141,8 @@ struct kernel_traits<Deorbitalized<XCEF,KEDF>> {
141141
double& v2rho2, double& v2rhosigma, double& v2rholapl, double& v2rhotau,
142142
double& v2sigma2, double& v2sigmalapl, double& v2sigmatau,
143143
double& v2lapl2, double& v2lapltau, double& v2tau2 ) {
144-
#if defined(__CUDACC__) || defined(__HIPCC__)
144+
#if defined(__CUDACC__) || defined(__HIPCC__) || defined(__SYCL_DEVICE_ONLY__) || defined(EXCHCXX_ENABLE_SYCL)
145145
printf("eval_vxc_fxc_unpolar not implemented for deorbitalized kernels\n");
146-
#elif defined(__SYCL_DEVICE_ONLY__) || defined(EXCHCXX_ENABLE_SYCL)
147-
sycl::ext::oneapi::experimental::printf("eval_vxc_fxc_unpolar not implemented for deorbitalized kernels\n");
148146
#else
149147
unused(rho, sigma, lapl, tau, vrho, vsigma, vlapl, vtau, v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, v2lapl2, v2lapltau, v2tau2);
150148
throw std::runtime_error("eval_vxc_fxc_unpolar not implemented for deorbitalized kernels");
@@ -172,10 +170,8 @@ struct kernel_traits<Deorbitalized<XCEF,KEDF>> {
172170
double& v2lapl2_aa, double& v2lapl2_ab, double& v2lapl2_bb,
173171
double& v2lapltau_a_a, double& v2lapltau_a_b, double& v2lapltau_b_a, double& v2lapltau_b_b,
174172
double& v2tau2_aa, double& v2tau2_ab, double& v2tau2_bb ) {
175-
#if defined(__CUDACC__) || defined(__HIPCC__)
173+
#if defined(__CUDACC__) || defined(__HIPCC__) || defined(__SYCL_DEVICE_ONLY__) || defined(EXCHCXX_ENABLE_SYCL)
176174
printf("eval_vxc_fxc_polar not implemented for deorbitalized kernels\n");
177-
#elif defined(__SYCL_DEVICE_ONLY__) || defined(EXCHCXX_ENABLE_SYCL)
178-
sycl::ext::oneapi::experimental::printf("eval_vxc_fxc_polar not implemented for deorbitalized kernels\n");
179175
#else
180176
unused(rho_a, rho_b, sigma_aa, sigma_ab, sigma_bb, lapl_a, lapl_b, tau_a, tau_b, vrho_a, vrho_b, vsigma_aa, vsigma_ab, vsigma_bb, vlapl_a, vlapl_b, vtau_a, vtau_b, v2rho2_aa, v2rho2_ab, v2rho2_bb, v2rhosigma_a_aa, v2rhosigma_a_ab, v2rhosigma_a_bb, v2rhosigma_b_aa, v2rhosigma_b_ab, v2rhosigma_b_bb, v2rholapl_a_a, v2rholapl_a_b, v2rholapl_b_a, v2rholapl_b_b, v2rhotau_a_a, v2rhotau_a_b, v2rhotau_b_a, v2rhotau_b_b, v2sigma2_aa_aa, v2sigma2_aa_ab, v2sigma2_aa_bb, v2sigma2_ab_ab, v2sigma2_ab_bb, v2sigma2_bb_bb, v2sigmalapl_aa_a, v2sigmalapl_aa_b, v2sigmalapl_ab_a, v2sigmalapl_ab_b, v2sigmalapl_bb_a, v2sigmalapl_bb_b, v2sigmatau_aa_a, v2sigmatau_aa_b, v2sigmatau_ab_a, v2sigmatau_ab_b, v2sigmatau_bb_a, v2sigmatau_bb_b, v2lapl2_aa, v2lapl2_ab, v2lapl2_bb, v2lapltau_a_a, v2lapltau_a_b, v2lapltau_b_a, v2lapltau_b_b, v2tau2_aa, v2tau2_ab, v2tau2_bb);
181177
throw std::runtime_error("eval_vxc_fxc_polar not implemented for deorbitalized kernels");
@@ -188,10 +184,8 @@ struct kernel_traits<Deorbitalized<XCEF,KEDF>> {
188184
double& v2rho2, double& v2rhosigma, double& v2rholapl, double& v2rhotau,
189185
double& v2sigma2, double& v2sigmalapl, double& v2sigmatau,
190186
double& v2lapl2, double& v2lapltau, double& v2tau2 ) {
191-
#if defined(__CUDACC__) || defined(__HIPCC__)
187+
#if defined(__CUDACC__) || defined(__HIPCC__) || defined(__SYCL_DEVICE_ONLY__) || defined(EXCHCXX_ENABLE_SYCL)
192188
printf("eval_fxc_unpolar not implemented for deorbitalized kernels\n");
193-
#elif defined(__SYCL_DEVICE_ONLY__) || defined(EXCHCXX_ENABLE_SYCL)
194-
sycl::ext::oneapi::experimental::printf("eval_fxc_unpolar not implemented for deorbitalized kernels\n");
195189
#else
196190
unused(rho, sigma, lapl, tau, v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, v2lapl2, v2lapltau, v2tau2);
197191
throw std::runtime_error("eval_fxc_unpolar not implemented for deorbitalized kernels");
@@ -216,10 +210,8 @@ struct kernel_traits<Deorbitalized<XCEF,KEDF>> {
216210
double& v2lapl2_aa, double& v2lapl2_ab, double& v2lapl2_bb,
217211
double& v2lapltau_a_a, double& v2lapltau_a_b, double& v2lapltau_b_a, double& v2lapltau_b_b,
218212
double& v2tau2_aa, double& v2tau2_ab, double& v2tau2_bb ) {
219-
#if defined(__CUDACC__) || defined(__HIPCC__)
213+
#if defined(__CUDACC__) || defined(__HIPCC__) || defined(__SYCL_DEVICE_ONLY__) || defined(EXCHCXX_ENABLE_SYCL)
220214
printf("eval_fxc_polar not implemented for deorbitalized kernels\n");
221-
#elif defined(__SYCL_DEVICE_ONLY__) || defined(EXCHCXX_ENABLE_SYCL)
222-
sycl::ext::oneapi::experimental::printf("eval_fxc_polar not implemented for deorbitalized kernels\n");
223215
#else
224216
unused(rho_a, rho_b, sigma_aa, sigma_ab, sigma_bb, lapl_a, lapl_b, tau_a, tau_b, v2rho2_aa, v2rho2_ab, v2rho2_bb, v2rhosigma_a_aa, v2rhosigma_a_ab, v2rhosigma_a_bb, v2rhosigma_b_aa, v2rhosigma_b_ab, v2rhosigma_b_bb, v2rholapl_a_a, v2rholapl_a_b, v2rholapl_b_a, v2rholapl_b_b, v2rhotau_a_a, v2rhotau_a_b, v2rhotau_b_a, v2rhotau_b_b, v2sigma2_aa_aa, v2sigma2_aa_ab, v2sigma2_aa_bb, v2sigma2_ab_ab, v2sigma2_ab_bb, v2sigma2_bb_bb, v2sigmalapl_aa_a, v2sigmalapl_aa_b, v2sigmalapl_ab_a, v2sigmalapl_ab_b, v2sigmalapl_bb_a, v2sigmalapl_bb_b, v2sigmatau_aa_a, v2sigmatau_aa_b, v2sigmatau_ab_a, v2sigmatau_ab_b, v2sigmatau_bb_a, v2sigmatau_bb_b, v2lapl2_aa, v2lapl2_ab, v2lapl2_bb, v2lapltau_a_a, v2lapltau_a_b, v2lapltau_b_a, v2lapltau_b_b, v2tau2_aa, v2tau2_ab, v2tau2_bb);
225217
throw std::runtime_error("eval_fxc_polar not implemented for deorbitalized kernels");

‎include/exchcxx/impl/builtin/util.hpp‎

Lines changed: 24 additions & 14 deletions
Original file line numberDiff line numberDiff line change
@@ -56,14 +56,6 @@
5656
#include <cmath>
5757
#include <cfloat>
5858

59-
#if defined(__CUDACC__) || defined(__HIPCC__)
60-
#define EXCHCXX_READONLY_TABLE static __device__
61-
#elif defined(__SYCL_DEVICE_ONLY__)
62-
#define EXCHCXX_READONLY_TABLE inline constexpr
63-
#else
64-
#define EXCHCXX_READONLY_TABLE static
65-
#endif
66-
6759
namespace ExchCXX {
6860

6961

@@ -148,7 +140,10 @@ SAFE_INLINE(auto) xc_cheb_eval(const double x, const double *cs, const int N)
148140
return 0.5*(b0 - b2);
149141
}
150142
// The following data is taken from libxc
151-
EXCHCXX_READONLY_TABLE double AE11_data[39] = {
143+
#if defined(__CUDACC__) || defined(__HIPCC__)
144+
__device__
145+
#endif
146+
static double AE11_data[39] = {
152147
0.121503239716065790, -0.065088778513550150, 0.004897651357459670, -0.000649237843027216, 0.000093840434587471,
153148
0.000000420236380882, -0.000008113374735904, 0.000002804247688663, 0.000000056487164441, -0.000000344809174450,
154149
0.000000058209273578, 0.000000038711426349, -0.000000012453235014, -0.000000005118504888, 0.000000002148771527,
@@ -159,37 +154,52 @@ EXCHCXX_READONLY_TABLE double AE11_data[39] = {
159154
-0.000000000000000024, -0.000000000000000201, -0.000000000000000082, 0.000000000000000017
160155
};
161156

162-
EXCHCXX_READONLY_TABLE double AE12_data[25] = {
157+
#if defined(__CUDACC__) || defined(__HIPCC__)
158+
__device__
159+
#endif
160+
static double AE12_data[25] = {
163161
0.582417495134726740, -0.158348850905782750, -0.006764275590323141, 0.005125843950185725, 0.000435232492169391,
164162
-0.000143613366305483, -0.000041801320556301, -0.000002713395758640, 0.000001151381913647, 0.000000420650022012,
165163
0.000000066581901391, 0.000000000662143777, -0.000000002844104870, -0.000000000940724197, -0.000000000177476602,
166164
-0.000000000015830222, 0.000000000002905732, 0.000000000001769356, 0.000000000000492735, 0.000000000000093709,
167165
0.000000000000010707, -0.000000000000000537, -0.000000000000000716, -0.000000000000000244, -0.000000000000000058
168166
};
169167

170-
EXCHCXX_READONLY_TABLE double E11_data[19] = {
168+
#if defined(__CUDACC__) || defined(__HIPCC__)
169+
__device__
170+
#endif
171+
static double E11_data[19] = {
171172
-16.11346165557149402600, 7.79407277874268027690, -1.95540581886314195070, 0.37337293866277945612, -0.05692503191092901938,
172173
0.00721107776966009185, -0.00078104901449841593, 0.00007388093356262168, -0.00000620286187580820, 0.00000046816002303176,
173174
-0.00000003209288853329, 0.00000000201519974874, -0.00000000011673686816, 0.00000000000627627066, -0.00000000000031481541,
174175
0.00000000000001479904, -0.00000000000000065457, 0.00000000000000002733, -0.00000000000000000108
175176
};
176177

177-
EXCHCXX_READONLY_TABLE double E12_data[16] = {
178+
#if defined(__CUDACC__) || defined(__HIPCC__)
179+
__device__
180+
#endif
181+
static double E12_data[16] = {
178182
-0.03739021479220279500, 0.04272398606220957700, -0.13031820798497005440, 0.01441912402469889073, -0.00134617078051068022,
179183
0.00010731029253063780, -0.00000742999951611943, 0.00000045377325690753, -0.00000002476417211390, 0.00000000122076581374,
180184
-0.00000000005485141480, 0.00000000000226362142, -0.00000000000008635897, 0.00000000000000306291, -0.00000000000000010148,
181185
0.00000000000000000315
182186
};
183187

184-
EXCHCXX_READONLY_TABLE double AE13_data[25] = {
188+
#if defined(__CUDACC__) || defined(__HIPCC__)
189+
__device__
190+
#endif
191+
static double AE13_data[25] = {
185192
-0.605773246640603460, -0.112535243483660900, 0.013432266247902779, -0.001926845187381145, 0.000309118337720603,
186193
-0.000053564132129618, 0.000009827812880247, -0.000001885368984916, 0.000000374943193568, -0.000000076823455870,
187194
0.000000016143270567, -0.000000003466802211, 0.000000000758754209, -0.000000000168864333, 0.000000000038145706,
188195
-0.000000000008733026, 0.000000000002023672, -0.000000000000474132, 0.000000000000112211, -0.000000000000026804,
189196
0.000000000000006457, -0.000000000000001568, 0.000000000000000383, -0.000000000000000094, 0.000000000000000023
190197
};
191198

192-
EXCHCXX_READONLY_TABLE double AE14_data[26] = {
199+
#if defined(__CUDACC__) || defined(__HIPCC__)
200+
__device__
201+
#endif
202+
static double AE14_data[26] = {
193203
-0.18929180007530170, -0.08648117855259871, 0.00722410154374659, -0.00080975594575573, 0.00010999134432661,
194204
-0.00001717332998937, 0.00000298562751447, -0.00000056596491457, 0.00000011526808397, -0.00000002495030440,
195205
0.00000000569232420, -0.00000000135995766, 0.00000000033846628, -0.00000000008737853, 0.00000000002331588,

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