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https://github.com/TREX-CoE/qmckl.git
synced 2024-07-17 16:33:59 +02:00
Moved C version of Jastrow into HPC
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@ -1727,7 +1727,7 @@ integer function qmckl_compute_factor_ee_f(context, walk_num, elec_num, up_num,
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double precision , intent(out) :: factor_ee(walk_num)
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integer*8 :: i, j, p, ipar, nw
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double precision :: pow_ser, x, spin_fact, power_ser
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double precision :: x, power_ser, spin_fact
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info = QMCKL_SUCCESS
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@ -1766,7 +1766,7 @@ integer function qmckl_compute_factor_ee_f(context, walk_num, elec_num, up_num,
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power_ser = power_ser + bord_vector(p + 1) * x
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end do
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if(j .LE. up_num .OR. i .GT. up_num) then
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if(j <= up_num .OR. i > up_num) then
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spin_fact = 0.5d0
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ipar = 2
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endif
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@ -1785,7 +1785,7 @@ end function qmckl_compute_factor_ee_f
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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qmckl_exit_code qmckl_compute_factor_ee (
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qmckl_exit_code qmckl_compute_factor_ee (
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const qmckl_context context,
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const int64_t walk_num,
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const int64_t elec_num,
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@ -1797,7 +1797,7 @@ end function qmckl_compute_factor_ee_f
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double* const factor_ee ) {
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int ipar; // can we use a smaller integer?
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double pow_ser, x, x1, spin_fact, power_ser;
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double x, x1, spin_fact, power_ser;
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if (context == QMCKL_NULL_CONTEXT) {
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return QMCKL_INVALID_CONTEXT;
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@ -2493,8 +2493,8 @@ integer function qmckl_compute_factor_en_f(context, walk_num, elec_num, nucl_num
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double precision , intent(in) :: en_distance_rescaled(elec_num, nucl_num, walk_num)
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double precision , intent(out) :: factor_en(walk_num)
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integer*8 :: i, a, p, ipar, nw
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double precision :: x, spin_fact, power_ser
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integer*8 :: i, a, p, nw
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double precision :: x, power_ser
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info = QMCKL_SUCCESS
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@ -2563,10 +2563,7 @@ qmckl_exit_code qmckl_compute_factor_en (
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const double* en_distance_rescaled,
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double* const factor_en ) {
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int ipar;
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double x, x1, spin_fact, power_ser;
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double x, x1, power_ser;
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if (context == QMCKL_NULL_CONTEXT) {
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return QMCKL_INVALID_CONTEXT;
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@ -2584,10 +2581,30 @@ qmckl_exit_code qmckl_compute_factor_en (
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return QMCKL_INVALID_ARG_4;
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}
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if (type_nucl_num <= 0) {
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return QMCKL_INVALID_ARG_5;
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}
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if (type_nucl_vector == NULL) {
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return QMCKL_INVALID_ARG_6;
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}
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if (aord_num <= 0) {
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return QMCKL_INVALID_ARG_7;
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}
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if (aord_vector == NULL) {
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return QMCKL_INVALID_ARG_8;
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}
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if (en_distance_rescaled == NULL) {
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return QMCKL_INVALID_ARG_9;
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}
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if (factor_en == NULL) {
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return QMCKL_INVALID_ARG_10;
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}
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for (int nw = 0; nw < walk_num; ++nw ) {
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// init array
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@ -2826,7 +2843,7 @@ integer function qmckl_compute_factor_en_deriv_e_f(context, walk_num, elec_num,
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double precision , intent(out) :: factor_en_deriv_e(elec_num,4,walk_num)
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integer*8 :: i, a, p, ipar, nw, ii
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double precision :: x, spin_fact, den, invden, invden2, invden3, xinv
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double precision :: x, den, invden, invden2, invden3, xinv
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double precision :: y, lap1, lap2, lap3, third
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double precision, dimension(3) :: power_ser_g
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double precision, dimension(4) :: dx
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@ -5264,7 +5281,7 @@ qmckl_exit_code qmckl_compute_lkpm_combined_index (
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| ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_tmp_c_f(context, cord_num, elec_num, nucl_num, &
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integer function qmckl_compute_tmp_c_doc_f(context, cord_num, elec_num, nucl_num, &
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walk_num, een_rescaled_e, een_rescaled_n, tmp_c) &
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result(info)
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use qmckl
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@ -5319,7 +5336,7 @@ integer function qmckl_compute_tmp_c_f(context, cord_num, elec_num, nucl_num, &
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do nw=1, walk_num
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do i=0, cord_num-1
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info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
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info = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, &
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een_rescaled_e(1,1,i,nw),LDA*1_8, &
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een_rescaled_n(1,1,0,nw),LDB*1_8, &
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beta, &
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@ -5327,11 +5344,39 @@ integer function qmckl_compute_tmp_c_f(context, cord_num, elec_num, nucl_num, &
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end do
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end do
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end function qmckl_compute_tmp_c_f
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end function qmckl_compute_tmp_c_doc_f
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_factor_tmp_c_args,rettyp=get_value("FRetType"),fname="qmckl_compute_tmp_c_doc")
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#+RESULTS:
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_compute_tmp_c_doc &
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(context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e, een_rescaled_n, tmp_c) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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integer (c_int64_t) , intent(in) , value :: cord_num
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integer (c_int64_t) , intent(in) , value :: elec_num
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integer (c_int64_t) , intent(in) , value :: nucl_num
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integer (c_int64_t) , intent(in) , value :: walk_num
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real (c_double ) , intent(in) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num)
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real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
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real (c_double ) , intent(out) :: tmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num)
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integer(c_int32_t), external :: qmckl_compute_tmp_c_doc_f
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info = qmckl_compute_tmp_c_doc_f &
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(context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e, een_rescaled_n, tmp_c)
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end function qmckl_compute_tmp_c_doc
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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qmckl_exit_code qmckl_compute_tmp_c (
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qmckl_exit_code qmckl_compute_tmp_c_hpc (
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const qmckl_context context,
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const int64_t cord_num,
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const int64_t elec_num,
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@ -5341,17 +5386,6 @@ qmckl_exit_code qmckl_compute_tmp_c (
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const double* een_rescaled_n,
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double* const tmp_c ) {
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qmckl_exit_code info;
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int i, j, a, l, kk, p, lmax, nw;
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char TransA, TransB;
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double alpha, beta;
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int M, N, K, LDA, LDB, LDC;
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TransA = 'N';
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TransB = 'N';
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alpha = 1.0;
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beta = 0.0;
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if (context == QMCKL_NULL_CONTEXT) {
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return QMCKL_INVALID_CONTEXT;
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}
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@ -5368,26 +5402,37 @@ qmckl_exit_code qmckl_compute_tmp_c (
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return QMCKL_INVALID_ARG_4;
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}
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M = elec_num;
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N = nucl_num*(cord_num + 1);
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K = elec_num;
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LDA = sizeof(een_rescaled_e)/sizeof(double);
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LDB = sizeof(een_rescaled_n)/sizeof(double);
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LDC = sizeof(tmp_c)/sizeof(double);
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if (walk_num <= 0) {
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return QMCKL_INVALID_ARG_5;
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}
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for (int nw=0; nw < walk_num; ++nw) {
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for (int i=0; i<cord_num; ++i){
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info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, \
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qmckl_exit_code info = QMCKL_SUCCESS;
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const char TransA = 'N';
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const char TransB = 'N';
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const double alpha = 1.0;
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const double beta = 0.0;
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const int64_t M = elec_num;
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const int64_t N = nucl_num*(cord_num + 1);
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const int64_t K = elec_num;
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const int64_t LDA = elec_num;
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const int64_t LDB = elec_num;
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const int64_t LDC = elec_num;
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for (int64_t nw=0; nw < walk_num; ++nw) {
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for (int64_t i=0; i<cord_num; ++i){
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info = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, \
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// &een_rescaled_e[0+0*elec_num+i*elec_num*elec_num+nw*elec_num*elec_num*(cord_num+1)],
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&een_rescaled_e[ i*elec_num*elec_num+nw*elec_num*elec_num*(cord_num+1)], \
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&(een_rescaled_e[ i*elec_num*elec_num+nw*elec_num*elec_num*(cord_num+1)]), \
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LDA, \
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// &een_rescaled_n[0+0*elec_num+0*elec_num*nucl_num+nw*elec_num*nucl_num*(cord_num+1)],
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&een_rescaled_n[ nw*elec_num*nucl_num*(cord_num+1)], \
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&(een_rescaled_n[ nw*elec_num*nucl_num*(cord_num+1)]), \
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LDB, \
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beta, \
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// &tmp_c[0+0*elec_num+0*elec_num*nucl_num+i*elec_num*nucl_num*(cord_num+1)+nw*elec_num*nucl_num*(cord_num+1)*cord_num],
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&tmp_c[ i*elec_num*nucl_num*(cord_num+1)+nw*elec_num*nucl_num*(cord_num+1)*cord_num], \
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&(tmp_c[ i*elec_num*nucl_num*(cord_num+1)+nw*elec_num*nucl_num*(cord_num+1)*cord_num]), \
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LDC);
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}
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}
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@ -5396,21 +5441,69 @@ qmckl_exit_code qmckl_compute_tmp_c (
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}
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#+end_src
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#+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname="qmckl_compute_tmp_c")
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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qmckl_exit_code qmckl_compute_tmp_c (
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const qmckl_context context,
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const int64_t cord_num,
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const int64_t elec_num,
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const int64_t nucl_num,
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const int64_t walk_num,
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const double* een_rescaled_e,
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const double* een_rescaled_n,
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double* const tmp_c );
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qmckl_exit_code qmckl_compute_tmp_c (
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const qmckl_context context,
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const int64_t cord_num,
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const int64_t elec_num,
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const int64_t nucl_num,
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const int64_t walk_num,
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const double* een_rescaled_e,
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const double* een_rescaled_n,
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double* const tmp_c );
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#+end_src
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# #+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname="qmckl_compute_tmp_c_doc")
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#+RESULTS:
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#+begin_src c :tangle (eval h_private_func) :comments org
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qmckl_exit_code qmckl_compute_tmp_c_doc (
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const qmckl_context context,
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const int64_t cord_num,
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const int64_t elec_num,
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const int64_t nucl_num,
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const int64_t walk_num,
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const double* een_rescaled_e,
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const double* een_rescaled_n,
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double* const tmp_c );
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#+end_src
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# #+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname="qmckl_compute_tmp_c_hpc")
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#+RESULTS:
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#+begin_src c :tangle (eval h_private_func) :comments org
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qmckl_exit_code qmckl_compute_tmp_c_hpc (const qmckl_context context,
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const int64_t cord_num,
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const int64_t elec_num,
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const int64_t nucl_num,
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const int64_t walk_num,
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const double* een_rescaled_e,
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const double* een_rescaled_n,
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double* const tmp_c );
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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qmckl_exit_code qmckl_compute_tmp_c (const qmckl_context context,
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const int64_t cord_num,
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const int64_t elec_num,
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const int64_t nucl_num,
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const int64_t walk_num,
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const double* een_rescaled_e,
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const double* een_rescaled_n,
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double* const tmp_c )
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{
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#ifdef HAVE_HPC
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return qmckl_compute_tmp_c_hpc(context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e, een_rescaled_n, tmp_c);
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#else
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return qmckl_compute_tmp_c_doc(context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e, een_rescaled_n, tmp_c);
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#endif
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}
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#+end_src
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TODO: FIX dtmp_c dimension in the table.
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*** Compute dtmp_c
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:PROPERTIES:
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@ -5432,7 +5525,7 @@ qmckl_exit_code qmckl_compute_tmp_c (
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| ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_dtmp_c_f(context, cord_num, elec_num, nucl_num, &
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integer function qmckl_compute_dtmp_c_doc_f(context, cord_num, elec_num, nucl_num, &
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walk_num, een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c) &
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result(info)
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use qmckl
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@ -5486,38 +5579,56 @@ integer function qmckl_compute_dtmp_c_f(context, cord_num, elec_num, nucl_num, &
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LDC = 4*size(dtmp_c,1)
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do nw=1, walk_num
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do i=0, cord_num-1
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info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
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een_rescaled_e_deriv_e(1,1,1,i,nw),LDA*1_8, &
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een_rescaled_n(1,1,0,nw),LDB*1_8, &
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beta, &
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dtmp_c(1,1,1,0,i,nw),LDC)
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do i=0, cord_num-1
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info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
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een_rescaled_e_deriv_e(1,1,1,i,nw),LDA*1_8, &
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een_rescaled_n(1,1,0,nw),LDB*1_8, &
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beta, &
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dtmp_c(1,1,1,0,i,nw),LDC)
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end do
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end do
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end do
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end function qmckl_compute_dtmp_c_f
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end function qmckl_compute_dtmp_c_doc_f
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_factor_dtmp_c_args,rettyp=get_value("FRetType"),fname="qmckl_compute_dtmp_c_doc")
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#+RESULTS:
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_compute_dtmp_c_doc &
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(context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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integer (c_int64_t) , intent(in) , value :: cord_num
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integer (c_int64_t) , intent(in) , value :: elec_num
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integer (c_int64_t) , intent(in) , value :: nucl_num
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integer (c_int64_t) , intent(in) , value :: walk_num
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real (c_double ) , intent(in) :: een_rescaled_e_deriv_e(elec_num,4,elec_num,0:cord_num,walk_num)
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real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
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real (c_double ) , intent(out) :: dtmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_dtmp_c_doc_f
|
||||
info = qmckl_compute_dtmp_c_doc_f &
|
||||
(context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c)
|
||||
|
||||
end function qmckl_compute_dtmp_c_doc
|
||||
#+end_src
|
||||
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes
|
||||
qmckl_exit_code qmckl_compute_dtmp_c (
|
||||
const qmckl_context context,
|
||||
const int64_t cord_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t nucl_num,
|
||||
const int64_t walk_num,
|
||||
const double* een_rescaled_e_deriv_e,
|
||||
const double* een_rescaled_n,
|
||||
double* const dtmp_c ) {
|
||||
|
||||
qmckl_exit_code info;
|
||||
char TransA, TransB;
|
||||
double alpha, beta;
|
||||
int M, N, K, LDA, LDB, LDC;
|
||||
|
||||
TransA = 'N';
|
||||
TransB = 'N';
|
||||
alpha = 1.0;
|
||||
beta = 0.0;
|
||||
qmckl_exit_code qmckl_compute_dtmp_c_hpc (const qmckl_context context,
|
||||
const int64_t cord_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t nucl_num,
|
||||
const int64_t walk_num,
|
||||
const double* een_rescaled_e_deriv_e,
|
||||
const double* een_rescaled_n,
|
||||
double* const dtmp_c )
|
||||
{
|
||||
|
||||
if (context == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_INVALID_CONTEXT;
|
||||
@ -5535,26 +5646,37 @@ qmckl_exit_code qmckl_compute_dtmp_c (
|
||||
return QMCKL_INVALID_ARG_4;
|
||||
}
|
||||
|
||||
M = 4*elec_num;
|
||||
N = nucl_num*(cord_num + 1);
|
||||
K = elec_num;
|
||||
if (walk_num <= 0) {
|
||||
return QMCKL_INVALID_ARG_5;
|
||||
}
|
||||
|
||||
LDA = 4*sizeof(een_rescaled_e_deriv_e)/sizeof(double);
|
||||
LDB = sizeof(een_rescaled_n)/sizeof(double);
|
||||
LDC = 4*sizeof(dtmp_c)/sizeof(double);
|
||||
qmckl_exit_code info = QMCKL_SUCCESS;
|
||||
|
||||
for (int nw=0; nw < walk_num; ++nw) {
|
||||
for (int i=0; nw < cord_num; ++i) {
|
||||
info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, \
|
||||
const char TransA = 'N';
|
||||
const char TransB = 'N';
|
||||
const double alpha = 1.0;
|
||||
const double beta = 0.0;
|
||||
|
||||
const int64_t M = 4*elec_num;
|
||||
const int64_t N = nucl_num*(cord_num + 1);
|
||||
const int64_t K = elec_num;
|
||||
|
||||
const int64_t LDA = 4*elec_num;
|
||||
const int64_t LDB = elec_num;
|
||||
const int64_t LDC = 4*elec_num;
|
||||
|
||||
for (int64_t nw=0; nw < walk_num; ++nw) {
|
||||
for (int64_t i=0; nw < cord_num; ++i) {
|
||||
info = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, \
|
||||
//&een_rescaled_e_deriv_e[0+0*elec_num+0*elec_num*4+i*elec_num*4*elec_num+nw*elec_num*4*elec_num*(cord_num+1)],
|
||||
&een_rescaled_e_deriv_e[i*elec_num*4*elec_num+nw*elec_num*4*elec_num*(cord_num+1)], \
|
||||
&(een_rescaled_e_deriv_e[i*elec_num*4*elec_num+nw*elec_num*4*elec_num*(cord_num+1)]), \
|
||||
LDA, \
|
||||
//&een_rescaled_n[0+0*elec_num+0*elec_num*nucl_num+nw*elec_num*nucl_num*(cord_num+1)],
|
||||
&een_rescaled_n[nw*elec_num*nucl_num*(cord_num+1)], \
|
||||
&(een_rescaled_n[nw*elec_num*nucl_num*(cord_num+1)]), \
|
||||
LDB, \
|
||||
beta, \
|
||||
//&dtmp_c[0+0*elec_num+0*elec_num*4+0*elec_num*4*nucl_num+i*elec_num*4*nucl_num*(cord_num+1)+nw*elec_num*4*nucl_num*(cord_num+1)*cord_num],
|
||||
&dtmp_c[i*elec_num*4*nucl_num*(cord_num+1)+nw*elec_num*4*nucl_num*(cord_num+1)*cord_num], \
|
||||
&(dtmp_c[i*elec_num*4*nucl_num*(cord_num+1)+nw*elec_num*4*nucl_num*(cord_num+1)*cord_num]), \
|
||||
LDC);
|
||||
}
|
||||
}
|
||||
@ -5563,11 +5685,41 @@ qmckl_exit_code qmckl_compute_dtmp_c (
|
||||
}
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_header(table=qmckl_factor_dtmp_c_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes
|
||||
qmckl_exit_code qmckl_compute_dtmp_c (const qmckl_context context,
|
||||
const int64_t cord_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t nucl_num,
|
||||
const int64_t walk_num,
|
||||
const double* een_rescaled_e_deriv_e,
|
||||
const double* een_rescaled_n,
|
||||
double* const dtmp_c )
|
||||
{
|
||||
#ifdef HAVE_HPC
|
||||
return qmckl_compute_dtmp_c_hpc (context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e_deriv_e,
|
||||
een_rescaled_n, dtmp_c );
|
||||
#else
|
||||
return qmckl_compute_dtmp_c_doc (context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e_deriv_e,
|
||||
een_rescaled_n, dtmp_c );
|
||||
#endif
|
||||
}
|
||||
#+end_src
|
||||
|
||||
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
qmckl_exit_code qmckl_compute_dtmp_c (
|
||||
qmckl_exit_code qmckl_compute_dtmp_c (const qmckl_context context,
|
||||
const int64_t cord_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t nucl_num,
|
||||
const int64_t walk_num,
|
||||
const double* een_rescaled_e_deriv_e,
|
||||
const double* een_rescaled_n,
|
||||
double* const dtmp_c );
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :tangle (eval h_private_func) :comments org
|
||||
qmckl_exit_code qmckl_compute_dtmp_c_doc (
|
||||
const qmckl_context context,
|
||||
const int64_t cord_num,
|
||||
const int64_t elec_num,
|
||||
@ -5578,6 +5730,17 @@ qmckl_exit_code qmckl_compute_dtmp_c (
|
||||
double* const dtmp_c );
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :tangle (eval h_private_func) :comments org
|
||||
qmckl_exit_code qmckl_compute_dtmp_c_hpc (
|
||||
const qmckl_context context,
|
||||
const int64_t cord_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t nucl_num,
|
||||
const int64_t walk_num,
|
||||
const double* een_rescaled_e_deriv_e,
|
||||
const double* een_rescaled_n,
|
||||
double* const dtmp_c );
|
||||
#+end_src
|
||||
|
||||
*** Test
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user