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Improved calculation of MOs with one big dgemm. #41

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v1j4y 2021-10-08 00:56:00 +02:00
parent fe72422918
commit 3668851412
2 changed files with 20 additions and 51 deletions
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4
org/qmckl_determinant.org
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@ -1190,6 +1190,8 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_alpha(qmckl_context context) {
return rc; return rc;
} }
ctx->det.det_value_alpha_date = ctx->date;
ctx->det.det_adj_matrix_alpha_date = ctx->date;
ctx->det.det_inv_matrix_alpha_date = ctx->date; ctx->det.det_inv_matrix_alpha_date = ctx->date;
} }
@ -1281,6 +1283,8 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
return rc; return rc;
} }
ctx->det.det_value_beta_date = ctx->date;
ctx->det.det_adj_matrix_beta_date = ctx->date;
ctx->det.det_inv_matrix_beta_date = ctx->date; ctx->det.det_inv_matrix_beta_date = ctx->date;
} }

65
org/qmckl_mo.org
View File

@ -438,7 +438,7 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
| ~int64_t~ | ~mo_num~ | in | Number of MOs | | ~int64_t~ | ~mo_num~ | in | Number of MOs |
| ~int64_t~ | ~elec_num~ | in | Number of electrons | | ~int64_t~ | ~elec_num~ | in | Number of electrons |
| ~int64_t~ | ~walk_num~ | in | Number of walkers | | ~int64_t~ | ~walk_num~ | in | Number of walkers |
| ~double~ | ~coef_normalized[mo_num][ao_num]~ | in | AO to MO transformation matrix | | ~double~ | ~coef_normalized[ao_num][mo_num]~ | in | AO to MO transformation matrix |
| ~double~ | ~ao_vgl[5][walk_num][elec_num][ao_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 | | ~double~ | ~mo_vgl[5][walk_num][elec_num][mo_num]~ | out | Value, gradients and Laplacian of the MOs |
@ -454,9 +454,10 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
integer*8 , intent(in) :: elec_num integer*8 , intent(in) :: elec_num
integer*8 , intent(in) :: walk_num integer*8 , intent(in) :: walk_num
double precision , intent(in) :: ao_vgl(ao_num,elec_num,walk_num,5) double precision , intent(in) :: ao_vgl(ao_num,elec_num,walk_num,5)
double precision , intent(in) :: coef_normalized(ao_num,mo_num) double precision , intent(in) :: coef_normalized(mo_num,ao_num)
double precision , intent(out) :: mo_vgl(mo_num,elec_num,walk_num,5) double precision , intent(out) :: mo_vgl(mo_num,elec_num,walk_num,5)
logical*8 :: TransA, TransB logical*8 :: TransA, TransB
double precision,dimension(:,:),allocatable :: mo_vgl_big
double precision :: alpha, beta double precision :: alpha, beta
integer :: info_qmckl_dgemm_value integer :: info_qmckl_dgemm_value
integer :: info_qmckl_dgemm_Gx integer :: info_qmckl_dgemm_Gx
@ -467,6 +468,9 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
integer*8 :: inucl, iprim, iwalk, ielec, ishell integer*8 :: inucl, iprim, iwalk, ielec, ishell
double precision :: x, y, z, two_a, ar2, r2, v, cutoff double precision :: x, y, z, two_a, ar2, r2, v, cutoff
allocate(mo_vgl_big(mo_num,elec_num*walk_num*5))
TransA = .False. TransA = .False.
TransB = .False. TransB = .False.
alpha = 1.0d0 alpha = 1.0d0
@ -474,64 +478,25 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
info_qmckl_dgemm_value = QMCKL_SUCCESS info_qmckl_dgemm_value = QMCKL_SUCCESS
info_qmckl_dgemm_Gx = QMCKL_SUCCESS
info_qmckl_dgemm_Gy = QMCKL_SUCCESS
info_qmckl_dgemm_Gz = QMCKL_SUCCESS
info_qmckl_dgemm_lap = QMCKL_SUCCESS
! Don't compute exponentials when the result will be almost zero. ! Don't compute exponentials when the result will be almost zero.
! TODO : Use numerical precision here ! TODO : Use numerical precision here
cutoff = -dlog(1.d-15) cutoff = -dlog(1.d-15)
M = elec_num M = mo_num
N = mo_num * 1_8 N = elec_num*walk_num*5
K = ao_num * 1_8 K = ao_num * 1_8
LDA = M LDA = M
LDB = K LDB = K
LDC = M LDC = M
do iwalk = 1, walk_num info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
! Value coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, &
info_qmckl_dgemm_value = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & reshape(ao_vgl(:,:, :, :),(/ao_num,elec_num*walk_num*5/)), LDB, &
ao_vgl(:, :, iwalk, 1), LDA, &
coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, &
beta, & beta, &
mo_vgl(:,:,iwalk,1),LDC) mo_vgl_big(:,:),LDC)
! Grad_x mo_vgl = reshape(mo_vgl_big,(/mo_num,elec_num,walk_num,5_8/))
info_qmckl_dgemm_Gx = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
ao_vgl(:, ielec, iwalk, 2), LDA, &
coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, &
beta, &
mo_vgl(:,ielec,iwalk,2),LDC)
! Grad_y
info_qmckl_dgemm_Gy = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
ao_vgl(:, ielec, iwalk, 3), LDA, &
coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, &
beta, &
mo_vgl(:,ielec,iwalk,3),LDC)
! Grad_z
info_qmckl_dgemm_Gz = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
ao_vgl(:, ielec, iwalk, 4), LDA, &
coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, &
beta, &
mo_vgl(:,ielec,iwalk,4),LDC)
! Lapl_z
info_qmckl_dgemm_lap = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, &
ao_vgl(:, ielec, iwalk, 5), LDA, &
coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, &
beta, &
mo_vgl(:,ielec,iwalk,5),LDC)
end do
if(info_qmckl_dgemm_value .eq. QMCKL_SUCCESS .and. &
info_qmckl_dgemm_Gx .eq. QMCKL_SUCCESS .and. &
info_qmckl_dgemm_Gy .eq. QMCKL_SUCCESS .and. &
info_qmckl_dgemm_Gz .eq. QMCKL_SUCCESS .and. &
info_qmckl_dgemm_lap .eq. QMCKL_SUCCESS ) then
info = QMCKL_SUCCESS
else
info = QMCKL_FAILURE
end if
deallocate(mo_vgl_big)
end function qmckl_compute_mo_basis_gaussian_vgl_f end function qmckl_compute_mo_basis_gaussian_vgl_f
#+end_src #+end_src
@ -567,7 +532,7 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f
integer (c_int64_t) , intent(in) , value :: mo_num integer (c_int64_t) , intent(in) , value :: mo_num
integer (c_int64_t) , intent(in) , value :: elec_num integer (c_int64_t) , intent(in) , value :: elec_num
integer (c_int64_t) , intent(in) , value :: walk_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) :: coef_normalized(mo_num,ao_num)
real (c_double ) , intent(in) :: ao_vgl(ao_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) real (c_double ) , intent(out) :: mo_vgl(mo_num,elec_num,walk_num,5)