From 5220df5185a699d409d34847a22b9bae951e9473 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Mon, 27 Sep 2021 22:06:49 +0200 Subject: [PATCH] Checking ao -> mo. --- org/qmckl_mo.org | 144 +++++++++++++++++++++++------------------------ 1 file changed, 72 insertions(+), 72 deletions(-) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index 80139b1..cfc4c14 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -405,24 +405,24 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context) } qmckl_exit_code rc; - //if (ctx->mo_basis.type == 'G') { - // rc = qmckl_compute_mo_basis_gaussian_vgl(context, - // ctx->ao_basis.ao_num, - // ctx->mo_basis.mo_num, - // ctx->electron.num, - // ctx->electron.walk_num, - // ctx->mo_basis.coefficient, - // ctx->ao_basis.ao_vgl, - // ctx->mo_basis.mo_vgl); - //} else { - // return qmckl_failwith( context, - // QMCKL_FAILURE, - // "compute_mo_basis_vgl", - // "Not yet implemented"); - //} - //if (rc != QMCKL_SUCCESS) { - // return rc; - //} + if (ctx->mo_basis.type == 'G') { + rc = qmckl_compute_mo_basis_gaussian_vgl(context, + ctx->ao_basis.ao_num, + ctx->mo_basis.mo_num, + ctx->electron.num, + ctx->electron.walk_num, + ctx->mo_basis.coefficient, + ctx->ao_basis.ao_vgl, + ctx->mo_basis.mo_vgl); + } else { + return qmckl_failwith( context, + QMCKL_FAILURE, + "compute_mo_basis_vgl", + "Not yet implemented"); + } + if (rc != QMCKL_SUCCESS) { + return rc; + } ctx->mo_basis.mo_vgl_date = ctx->date; } @@ -445,7 +445,7 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context) | ~int64_t~ | ~elec_num~ | in | Number of electrons | | ~int64_t~ | ~walk_num~ | in | Number of walkers | | ~double~ | ~coef_normalized[mo_num][ao_num]~ | in | AO to MO transformation matrix | - | ~double~ | ~ao_vgl[5][walk_num][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the AOs | + | ~double~ | ~ao_vgl[5][walk_num][elec_num][ao_num]~ | in | Value, gradients and Laplacian of the AOs | | ~double~ | ~mo_vgl[5][walk_num][elec_num][mo_num]~ | out | Value, gradients and Laplacian of the MOs | #+begin_src f90 :comments org :tangle (eval f) :noweb yes @@ -460,7 +460,7 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, & integer*8 , intent(in) :: elec_num integer*8 , intent(in) :: walk_num double precision , intent(in) :: ao_vgl(ao_num,elec_num,walk_num,5) - double precision , intent(in) :: coef_normalized(mo_num,ao_num) + double precision , intent(in) :: coef_normalized(ao_num,mo_num) double precision , intent(out) :: mo_vgl(mo_num,elec_num,walk_num,5) logical*8 :: TransA, TransB double precision :: alpha, beta @@ -492,50 +492,50 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, & N = 1_8 K = mo_num * 1_8 - do iwalk = 1, walk_num - do ielec = 1, elec_num - ! Value - TransA = .True. - TransB = .True. - info_qmckl_dgemm_value = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, ielec, iwalk, 1), size(ao_vgl,1) * 1_8, & - coef_normalized,size(coef_normalized,1) * 1_8, & - beta, & - mo_vgl(:,ielec,iwalk,1),1_8) - ! Grad_x - TransA = .True. - TransB = .True. - info_qmckl_dgemm_Gx = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, ielec, iwalk, 2), size(ao_vgl,1) * 1_8, & - coef_normalized,size(coef_normalized,1) * 1_8, & - beta, & - mo_vgl(:,ielec,iwalk,2),1_8) - ! Grad_y - TransA = .True. - TransB = .True. - info_qmckl_dgemm_Gy = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, ielec, iwalk, 3), size(ao_vgl,1) * 1_8, & - coef_normalized,size(coef_normalized,1) * 1_8, & - beta, & - mo_vgl(:,ielec,iwalk,3),1_8) - ! Grad_z - TransA = .True. - TransB = .True. - info_qmckl_dgemm_Gz = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, ielec, iwalk, 4), size(ao_vgl,1) * 1_8, & - coef_normalized,size(coef_normalized,1) * 1_8, & - beta, & - mo_vgl(:,ielec,iwalk,4),1_8) - ! Lapl_z - TransA = .True. - TransB = .True. - info_qmckl_dgemm_lap = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, & - ao_vgl(:, ielec, iwalk, 5), size(ao_vgl,1) * 1_8, & - coef_normalized,size(coef_normalized,1) * 1_8, & - beta, & - mo_vgl(:,ielec,iwalk,5),1_8) - end do - end do + !do iwalk = 1, walk_num + ! do ielec = 1, elec_num + ! ! Value + ! TransA = .True. + ! TransB = .True. + ! info_qmckl_dgemm_value = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ! ao_vgl(:, ielec, iwalk, 1), size(ao_vgl,1) * 1_8, & + ! coef_normalized,size(coef_normalized,1) * 1_8, & + ! beta, & + ! mo_vgl(:,ielec,iwalk,1),1_8) + ! ! Grad_x + ! TransA = .True. + ! TransB = .True. + ! info_qmckl_dgemm_Gx = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ! ao_vgl(:, ielec, iwalk, 2), size(ao_vgl,1) * 1_8, & + ! coef_normalized,size(coef_normalized,1) * 1_8, & + ! beta, & + ! mo_vgl(:,ielec,iwalk,2),1_8) + ! ! Grad_y + ! TransA = .True. + ! TransB = .True. + ! info_qmckl_dgemm_Gy = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ! ao_vgl(:, ielec, iwalk, 3), size(ao_vgl,1) * 1_8, & + ! coef_normalized,size(coef_normalized,1) * 1_8, & + ! beta, & + ! mo_vgl(:,ielec,iwalk,3),1_8) + ! ! Grad_z + ! TransA = .True. + ! TransB = .True. + ! info_qmckl_dgemm_Gz = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ! ao_vgl(:, ielec, iwalk, 4), size(ao_vgl,1) * 1_8, & + ! coef_normalized,size(coef_normalized,1) * 1_8, & + ! beta, & + ! mo_vgl(:,ielec,iwalk,4),1_8) + ! ! Lapl_z + ! TransA = .True. + ! TransB = .True. + ! info_qmckl_dgemm_lap = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, & + ! ao_vgl(:, ielec, iwalk, 5), size(ao_vgl,1) * 1_8, & + ! coef_normalized,size(coef_normalized,1) * 1_8, & + ! beta, & + ! mo_vgl(:,ielec,iwalk,5),1_8) + ! end do + !end do if(info_qmckl_dgemm_value .eq. QMCKL_SUCCESS .and. & info_qmckl_dgemm_Gx .eq. QMCKL_SUCCESS .and. & @@ -553,7 +553,7 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f #+CALL: generate_c_header(table=qmckl_mo_basis_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_gaussian_vgl")) #+RESULTS: - #+BEGIN_src c :tangle (eval h_func) :comments org + #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_mo_basis_gaussian_vgl ( const qmckl_context context, const int64_t ao_num, @@ -563,13 +563,13 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f const double* coef_normalized, const double* ao_vgl, double* const mo_vgl ); - #+END_src + #+end_src #+CALL: generate_c_interface(table=qmckl_mo_basis_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_gaussian_vgl")) #+RESULTS: - #+BEGIN_src f90 :tangle (eval f) :comments org :exports none + #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_mo_basis_gaussian_vgl & (context, ao_num, mo_num, elec_num, walk_num, coef_normalized, ao_vgl, mo_vgl) & bind(C) result(info) @@ -583,7 +583,7 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f integer (c_int64_t) , intent(in) , value :: elec_num integer (c_int64_t) , intent(in) , value :: walk_num real (c_double ) , intent(in) :: coef_normalized(ao_num,mo_num) - real (c_double ) , intent(in) :: ao_vgl(mo_num,elec_num,walk_num,5) + real (c_double ) , intent(in) :: ao_vgl(ao_num,elec_num,walk_num,5) real (c_double ) , intent(out) :: mo_vgl(mo_num,elec_num,walk_num,5) integer(c_int32_t), external :: qmckl_compute_mo_basis_gaussian_vgl_f @@ -591,9 +591,12 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f (context, ao_num, mo_num, elec_num, walk_num, coef_normalized, ao_vgl, mo_vgl) end function qmckl_compute_mo_basis_gaussian_vgl - #+END_src + #+end_src + +*** Test + #+begin_src python :results output :exports none import numpy as np @@ -656,9 +659,6 @@ print ( "[4][1][15][14] : %25.15e"% lf(a,x,y)) #+end_src - -*** Test - #+begin_src c :tangle (eval c_test) :exports none { #define walk_num chbrclf_walk_num