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Removed walk_num from MO dims. #41

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v1j4y 2021-10-11 18:32:00 +02:00
parent 5e67d1a0a2
commit 131e510291
2 changed files with 30 additions and 31 deletions
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org/qmckl_mo.org
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@ -87,7 +87,7 @@ int main() {
|---------------+-----------------------------------+----------------------------------------------------------------------------------------| |---------------+-----------------------------------+----------------------------------------------------------------------------------------|
|---------------+-----------------------------------+----------------------------------------------------------------------------------------| |---------------+-----------------------------------+----------------------------------------------------------------------------------------|
| ~mo_vgl~ | ~[5][walk_num][elec_num][mo_num]~ | Value, gradients, Laplacian of the MOs at electron positions | | ~mo_vgl~ | ~[5][elec_num][mo_num]~ | Value, gradients, Laplacian of the MOs at electron positions |
| ~mo_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions | | ~mo_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions |
|---------------+-----------------------------------+----------------------------------------------------------------------------------------| |---------------+-----------------------------------+----------------------------------------------------------------------------------------|
@ -319,7 +319,7 @@ qmckl_exit_code qmckl_get_mo_basis_vgl(qmckl_context context, double* const mo_v
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL); assert (ctx != NULL);
size_t sze = 5 * ctx->electron.num * ctx->mo_basis.mo_num * ctx->electron.walk_num; size_t sze = 5 * ctx->electron.num * ctx->mo_basis.mo_num;
memcpy(mo_vgl, ctx->mo_basis.mo_vgl, sze * sizeof(double)); memcpy(mo_vgl, ctx->mo_basis.mo_vgl, sze * sizeof(double));
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
@ -385,8 +385,7 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
if (ctx->mo_basis.mo_vgl == NULL) { if (ctx->mo_basis.mo_vgl == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = 5 * ctx->electron.num * ctx->mo_basis.mo_num * mem_info.size = 5 * ctx->electron.num * ctx->mo_basis.mo_num * sizeof(double);
ctx->electron.walk_num * sizeof(double);
double* mo_vgl = (double*) qmckl_malloc(context, mem_info); double* mo_vgl = (double*) qmckl_malloc(context, mem_info);
if (mo_vgl == NULL) { if (mo_vgl == NULL) {
@ -404,7 +403,6 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
ctx->ao_basis.ao_num, ctx->ao_basis.ao_num,
ctx->mo_basis.mo_num, ctx->mo_basis.mo_num,
ctx->electron.num, ctx->electron.num,
ctx->electron.walk_num,
ctx->mo_basis.coefficient, ctx->mo_basis.coefficient,
ctx->ao_basis.ao_vgl, ctx->ao_basis.ao_vgl,
ctx->mo_basis.mo_vgl); ctx->mo_basis.mo_vgl);
@ -433,18 +431,17 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
:END: :END:
#+NAME: qmckl_mo_basis_gaussian_vgl_args #+NAME: qmckl_mo_basis_gaussian_vgl_args
| ~qmckl_context~ | ~context~ | in | Global state | | ~qmckl_context~ | ~context~ | in | Global state |
| ~int64_t~ | ~ao_num~ | in | Number of AOs | | ~int64_t~ | ~ao_num~ | in | Number of AOs |
| ~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 | | ~double~ | ~coef_normalized[ao_num][mo_num]~ | in | AO to MO transformation matrix |
| ~double~ | ~coef_normalized[ao_num][mo_num]~ | in | AO to MO transformation matrix | | ~double~ | ~ao_vgl[5][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][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 |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, & integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
ao_num, mo_num, elec_num, walk_num, & ao_num, mo_num, elec_num, &
coef_normalized, ao_vgl, mo_vgl) & coef_normalized, ao_vgl, mo_vgl) &
result(info) result(info)
use qmckl use qmckl
@ -452,12 +449,12 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
integer(qmckl_context), intent(in) :: context integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: ao_num, mo_num integer*8 , intent(in) :: ao_num, mo_num
integer*8 , intent(in) :: elec_num integer*8 , intent(in) :: elec_num
integer*8 , intent(in) :: walk_num double precision , intent(in) :: ao_vgl(ao_num,elec_num,5)
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(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,5)
logical*8 :: TransA, TransB logical*8 :: TransA, TransB
double precision,dimension(:,:),allocatable :: mo_vgl_big double precision,dimension(:,:),allocatable :: mo_vgl_big
double precision,dimension(:,:),allocatable :: ao_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
@ -469,7 +466,8 @@ 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)) allocate(mo_vgl_big(mo_num,elec_num*5))
allocate(ao_vgl_big(ao_num,elec_num*5))
TransA = .False. TransA = .False.
TransB = .False. TransB = .False.
@ -483,20 +481,23 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
! TODO : Use numerical precision here ! TODO : Use numerical precision here
cutoff = -dlog(1.d-15) cutoff = -dlog(1.d-15)
M = mo_num M = mo_num
N = elec_num*walk_num*5 N = elec_num*5
K = ao_num * 1_8 K = ao_num * 1_8
LDA = M LDA = M
LDB = K LDB = K
LDC = M LDC = M
ao_vgl_big = reshape(ao_vgl(:, :, :),(/ao_num, elec_num*5_8/))
info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, & coef_normalized,size(coef_normalized,1) * 1_8, &
reshape(ao_vgl(:,:, :, :),(/ao_num,elec_num*walk_num*5/)), LDB, & ao_vgl_big, LDB, &
beta, & beta, &
mo_vgl_big(:,:),LDC) mo_vgl_big,LDC)
mo_vgl = reshape(mo_vgl_big,(/mo_num,elec_num,walk_num,5_8/)) mo_vgl = reshape(mo_vgl_big,(/mo_num,elec_num,5_8/))
deallocate(mo_vgl_big) deallocate(mo_vgl_big)
deallocate(ao_vgl_big)
end function qmckl_compute_mo_basis_gaussian_vgl_f end function qmckl_compute_mo_basis_gaussian_vgl_f
#+end_src #+end_src
@ -509,7 +510,6 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f
const int64_t ao_num, const int64_t ao_num,
const int64_t mo_num, const int64_t mo_num,
const int64_t elec_num, const int64_t elec_num,
const int64_t walk_num,
const double* coef_normalized, const double* coef_normalized,
const double* ao_vgl, const double* ao_vgl,
double* const mo_vgl ); double* const mo_vgl );
@ -521,7 +521,7 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f
#+RESULTS: #+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 & 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) & (context, ao_num, mo_num, elec_num, coef_normalized, ao_vgl, mo_vgl) &
bind(C) result(info) bind(C) result(info)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
@ -531,14 +531,13 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f
integer (c_int64_t) , intent(in) , value :: ao_num integer (c_int64_t) , intent(in) , value :: ao_num
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
real (c_double ) , intent(in) :: coef_normalized(mo_num,ao_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,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,5)
integer(c_int32_t), external :: qmckl_compute_mo_basis_gaussian_vgl_f integer(c_int32_t), external :: qmckl_compute_mo_basis_gaussian_vgl_f
info = qmckl_compute_mo_basis_gaussian_vgl_f & info = qmckl_compute_mo_basis_gaussian_vgl_f &
(context, ao_num, mo_num, elec_num, walk_num, coef_normalized, ao_vgl, mo_vgl) (context, ao_num, mo_num, elec_num, coef_normalized, ao_vgl, mo_vgl)
end function qmckl_compute_mo_basis_gaussian_vgl end function qmckl_compute_mo_basis_gaussian_vgl
#+end_src #+end_src