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https://github.com/TREX-CoE/qmckl.git
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Merge branch 'master' into trexio
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commit
713008097a
122
org/qmckl_mo.org
122
org/qmckl_mo.org
@ -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[mo_num][ao_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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@ -452,10 +449,9 @@ 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(ao_num,mo_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 :: alpha, beta
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integer :: info_qmckl_dgemm_value
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@ -489,39 +485,37 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
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LDB = K
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LDC = M
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do iwalk = 1, walk_num
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do ielec = 1, elec_num
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! Value
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info_qmckl_dgemm_value = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
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ao_vgl(:, ielec, iwalk, 1), LDA, &
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coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, &
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beta, &
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mo_vgl(:,ielec,iwalk,1),LDC)
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! Grad_x
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info_qmckl_dgemm_Gx = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
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ao_vgl(:, ielec, iwalk, 2), LDA, &
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coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, &
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beta, &
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mo_vgl(:,ielec,iwalk,2),LDC)
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! Grad_y
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info_qmckl_dgemm_Gy = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
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ao_vgl(:, ielec, iwalk, 3), LDA, &
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coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, &
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beta, &
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mo_vgl(:,ielec,iwalk,3),LDC)
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! Grad_z
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info_qmckl_dgemm_Gz = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
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ao_vgl(:, ielec, iwalk, 4), LDA, &
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coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, &
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beta, &
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mo_vgl(:,ielec,iwalk,4),LDC)
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! Lapl_z
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info_qmckl_dgemm_lap = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, &
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ao_vgl(:, ielec, iwalk, 5), LDA, &
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coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, &
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beta, &
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mo_vgl(:,ielec,iwalk,5),LDC)
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end do
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do ielec = 1, elec_num
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! Value
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info_qmckl_dgemm_value = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
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ao_vgl(:, ielec, 1), LDA, &
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coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, &
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beta, &
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mo_vgl(:,ielec,1),LDC)
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! Grad_x
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info_qmckl_dgemm_Gx = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
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ao_vgl(:, ielec, 2), LDA, &
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coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, &
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beta, &
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mo_vgl(:,ielec,2),LDC)
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! Grad_y
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info_qmckl_dgemm_Gy = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
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ao_vgl(:, ielec, 3), LDA, &
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coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, &
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beta, &
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mo_vgl(:,ielec,3),LDC)
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! Grad_z
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info_qmckl_dgemm_Gz = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
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ao_vgl(:, ielec, 4), LDA, &
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coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, &
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beta, &
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mo_vgl(:,ielec,4),LDC)
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! Lapl_z
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info_qmckl_dgemm_lap = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, &
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ao_vgl(:, ielec, 5), LDA, &
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coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, &
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beta, &
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mo_vgl(:,ielec,5),LDC)
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end do
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if(info_qmckl_dgemm_value .eq. QMCKL_SUCCESS .and. &
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@ -546,7 +540,6 @@ 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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@ -558,7 +551,7 @@ 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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@ -568,14 +561,13 @@ 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(ao_num,mo_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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@ -773,8 +765,8 @@ assert (rc == QMCKL_SUCCESS);
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assert(qmckl_mo_basis_provided(context));
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double mo_vgl[5][walk_num][elec_num][chbrclf_mo_num];
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rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0][0]));
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double mo_vgl[5][elec_num][chbrclf_mo_num];
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rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0]));
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assert (rc == QMCKL_SUCCESS);
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// Test overlap of MO
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@ -818,18 +810,18 @@ assert (rc == QMCKL_SUCCESS);
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printf("\n");
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printf(" mo_vgl mo_vgl[0][0][26][219] %25.15e\n", mo_vgl[0][0][2][3]);
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printf(" mo_vgl mo_vgl[1][0][26][219] %25.15e\n", mo_vgl[1][0][2][3]);
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printf(" mo_vgl mo_vgl[0][0][26][220] %25.15e\n", mo_vgl[0][0][2][3]);
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printf(" mo_vgl mo_vgl[1][0][26][220] %25.15e\n", mo_vgl[1][0][2][3]);
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printf(" mo_vgl mo_vgl[0][0][26][221] %25.15e\n", mo_vgl[0][0][2][3]);
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printf(" mo_vgl mo_vgl[1][0][26][221] %25.15e\n", mo_vgl[1][0][2][3]);
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printf(" mo_vgl mo_vgl[0][0][26][222] %25.15e\n", mo_vgl[0][0][2][3]);
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printf(" mo_vgl mo_vgl[1][0][26][222] %25.15e\n", mo_vgl[1][0][2][3]);
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printf(" mo_vgl mo_vgl[0][0][26][223] %25.15e\n", mo_vgl[0][0][2][3]);
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printf(" mo_vgl mo_vgl[1][0][26][223] %25.15e\n", mo_vgl[1][0][2][3]);
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printf(" mo_vgl mo_vgl[0][0][26][224] %25.15e\n", mo_vgl[0][0][2][3]);
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printf(" mo_vgl mo_vgl[1][0][26][224] %25.15e\n", mo_vgl[1][0][2][3]);
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printf(" mo_vgl mo_vgl[0][26][219] %25.15e\n", mo_vgl[0][2][3]);
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printf(" mo_vgl mo_vgl[1][26][219] %25.15e\n", mo_vgl[1][2][3]);
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printf(" mo_vgl mo_vgl[0][26][220] %25.15e\n", mo_vgl[0][2][3]);
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printf(" mo_vgl mo_vgl[1][26][220] %25.15e\n", mo_vgl[1][2][3]);
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printf(" mo_vgl mo_vgl[0][26][221] %25.15e\n", mo_vgl[0][2][3]);
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printf(" mo_vgl mo_vgl[1][26][221] %25.15e\n", mo_vgl[1][2][3]);
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printf(" mo_vgl mo_vgl[0][26][222] %25.15e\n", mo_vgl[0][2][3]);
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printf(" mo_vgl mo_vgl[1][26][222] %25.15e\n", mo_vgl[1][2][3]);
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printf(" mo_vgl mo_vgl[0][26][223] %25.15e\n", mo_vgl[0][2][3]);
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printf(" mo_vgl mo_vgl[1][26][223] %25.15e\n", mo_vgl[1][2][3]);
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printf(" mo_vgl mo_vgl[0][26][224] %25.15e\n", mo_vgl[0][2][3]);
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printf(" mo_vgl mo_vgl[1][26][224] %25.15e\n", mo_vgl[1][2][3]);
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printf("\n");
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}
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