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https://github.com/TREX-CoE/qmckl.git
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Removed walk_num from MO dims. #41
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v1j4y
parent
5e67d1a0a2
commit
131e510291
@ -87,7 +87,7 @@ int main() {
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|---------------+-----------------------------------+----------------------------------------------------------------------------------------|
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|---------------+-----------------------------------+----------------------------------------------------------------------------------------|
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| ~mo_vgl~ | ~[5][walk_num][elec_num][mo_num]~ | Value, gradients, Laplacian of the MOs at electron positions |
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| ~mo_vgl~ | ~[5][elec_num][mo_num]~ | Value, gradients, Laplacian of the MOs at electron positions |
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| ~mo_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions |
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|---------------+-----------------------------------+----------------------------------------------------------------------------------------|
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@ -319,7 +319,7 @@ qmckl_exit_code qmckl_get_mo_basis_vgl(qmckl_context context, double* const mo_v
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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size_t sze = 5 * ctx->electron.num * ctx->mo_basis.mo_num * ctx->electron.walk_num;
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size_t sze = 5 * ctx->electron.num * ctx->mo_basis.mo_num;
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memcpy(mo_vgl, ctx->mo_basis.mo_vgl, sze * sizeof(double));
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return QMCKL_SUCCESS;
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@ -385,8 +385,7 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
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if (ctx->mo_basis.mo_vgl == NULL) {
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = 5 * ctx->electron.num * ctx->mo_basis.mo_num *
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ctx->electron.walk_num * sizeof(double);
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mem_info.size = 5 * ctx->electron.num * ctx->mo_basis.mo_num * sizeof(double);
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double* mo_vgl = (double*) qmckl_malloc(context, mem_info);
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if (mo_vgl == NULL) {
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@ -404,7 +403,6 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
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ctx->ao_basis.ao_num,
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ctx->mo_basis.mo_num,
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ctx->electron.num,
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ctx->electron.walk_num,
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ctx->mo_basis.coefficient,
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ctx->ao_basis.ao_vgl,
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ctx->mo_basis.mo_vgl);
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@ -437,14 +435,13 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
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| ~int64_t~ | ~ao_num~ | in | Number of AOs |
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| ~int64_t~ | ~mo_num~ | in | Number of MOs |
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| ~int64_t~ | ~elec_num~ | in | Number of electrons |
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| ~int64_t~ | ~walk_num~ | in | Number of walkers |
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| ~double~ | ~coef_normalized[ao_num][mo_num]~ | in | AO to MO transformation matrix |
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| ~double~ | ~ao_vgl[5][walk_num][elec_num][ao_num]~ | in | Value, gradients and Laplacian of the AOs |
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| ~double~ | ~mo_vgl[5][walk_num][elec_num][mo_num]~ | out | Value, gradients and Laplacian of the MOs |
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| ~double~ | ~ao_vgl[5][elec_num][ao_num]~ | in | Value, gradients and Laplacian of the AOs |
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| ~double~ | ~mo_vgl[5][elec_num][mo_num]~ | out | Value, gradients and Laplacian of the MOs |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
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ao_num, mo_num, elec_num, walk_num, &
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ao_num, mo_num, elec_num, &
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coef_normalized, ao_vgl, mo_vgl) &
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result(info)
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use qmckl
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@ -452,12 +449,12 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
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integer(qmckl_context), intent(in) :: context
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integer*8 , intent(in) :: ao_num, mo_num
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integer*8 , intent(in) :: elec_num
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integer*8 , intent(in) :: walk_num
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double precision , intent(in) :: ao_vgl(ao_num,elec_num,walk_num,5)
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double precision , intent(in) :: ao_vgl(ao_num,elec_num,5)
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double precision , intent(in) :: coef_normalized(mo_num,ao_num)
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double precision , intent(out) :: mo_vgl(mo_num,elec_num,walk_num,5)
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double precision , intent(out) :: mo_vgl(mo_num,elec_num,5)
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logical*8 :: TransA, TransB
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double precision,dimension(:,:),allocatable :: mo_vgl_big
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double precision,dimension(:,:),allocatable :: ao_vgl_big
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double precision :: alpha, beta
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integer :: info_qmckl_dgemm_value
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integer :: info_qmckl_dgemm_Gx
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@ -469,7 +466,8 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
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integer*8 :: inucl, iprim, iwalk, ielec, ishell
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double precision :: x, y, z, two_a, ar2, r2, v, cutoff
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allocate(mo_vgl_big(mo_num,elec_num*walk_num*5))
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allocate(mo_vgl_big(mo_num,elec_num*5))
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allocate(ao_vgl_big(ao_num,elec_num*5))
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TransA = .False.
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TransB = .False.
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@ -483,20 +481,23 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
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! TODO : Use numerical precision here
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cutoff = -dlog(1.d-15)
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M = mo_num
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N = elec_num*walk_num*5
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N = elec_num*5
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K = ao_num * 1_8
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LDA = M
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LDB = K
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LDC = M
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ao_vgl_big = reshape(ao_vgl(:, :, :),(/ao_num, elec_num*5_8/))
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info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
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coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, &
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reshape(ao_vgl(:,:, :, :),(/ao_num,elec_num*walk_num*5/)), LDB, &
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coef_normalized,size(coef_normalized,1) * 1_8, &
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ao_vgl_big, LDB, &
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beta, &
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mo_vgl_big(:,:),LDC)
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mo_vgl = reshape(mo_vgl_big,(/mo_num,elec_num,walk_num,5_8/))
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mo_vgl_big,LDC)
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mo_vgl = reshape(mo_vgl_big,(/mo_num,elec_num,5_8/))
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deallocate(mo_vgl_big)
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deallocate(ao_vgl_big)
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end function qmckl_compute_mo_basis_gaussian_vgl_f
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#+end_src
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@ -509,7 +510,6 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f
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const int64_t ao_num,
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const int64_t mo_num,
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const int64_t elec_num,
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const int64_t walk_num,
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const double* coef_normalized,
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const double* ao_vgl,
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double* const mo_vgl );
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@ -521,7 +521,7 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f
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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_mo_basis_gaussian_vgl &
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(context, ao_num, mo_num, elec_num, walk_num, coef_normalized, ao_vgl, mo_vgl) &
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(context, ao_num, mo_num, elec_num, coef_normalized, ao_vgl, mo_vgl) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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@ -531,14 +531,13 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f
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integer (c_int64_t) , intent(in) , value :: ao_num
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integer (c_int64_t) , intent(in) , value :: mo_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 :: walk_num
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real (c_double ) , intent(in) :: coef_normalized(mo_num,ao_num)
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real (c_double ) , intent(in) :: ao_vgl(ao_num,elec_num,walk_num,5)
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real (c_double ) , intent(out) :: mo_vgl(mo_num,elec_num,walk_num,5)
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real (c_double ) , intent(in) :: ao_vgl(ao_num,elec_num,5)
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real (c_double ) , intent(out) :: mo_vgl(mo_num,elec_num,5)
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integer(c_int32_t), external :: qmckl_compute_mo_basis_gaussian_vgl_f
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info = qmckl_compute_mo_basis_gaussian_vgl_f &
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(context, ao_num, mo_num, elec_num, walk_num, coef_normalized, ao_vgl, mo_vgl)
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(context, ao_num, mo_num, elec_num, coef_normalized, ao_vgl, mo_vgl)
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end function qmckl_compute_mo_basis_gaussian_vgl
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#+end_src
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