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Fixed bug in mo_vgl where ao_vgl was not given as dependency. #41

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This commit is contained in:
v1j4y 2021-10-25 18:45:06 +02:00
parent e80c8d51ed
commit e2a9f9d7bb
5 changed files with 168 additions and 24 deletions
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6
org/qmckl_context.org
View File

@ -244,6 +244,12 @@ qmckl_context qmckl_context_create() {
rc = qmckl_init_ao_basis(context);
assert (rc == QMCKL_SUCCESS);
rc = qmckl_init_mo_basis(context);
assert (rc == QMCKL_SUCCESS);
rc = qmckl_init_determinant(context);
assert (rc == QMCKL_SUCCESS);
}
/* Allocate qmckl_memory_struct */

99
org/qmckl_determinant.org
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@ -171,6 +171,26 @@ typedef struct qmckl_determinant_struct {
Some values are initialized by default, and are not concerned by
this mechanism.
#+begin_src c :comments org :tangle (eval h_private_func)
qmckl_exit_code qmckl_init_determinant(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c)
qmckl_exit_code qmckl_init_determinant(qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return false;
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
ctx->det.uninitialized = (1 << 6) - 1;
return QMCKL_SUCCESS;
}
#+end_src
** Access functions
#+begin_src c :comments org :tangle (eval h_private_func) :exports none
@ -189,6 +209,20 @@ int64_t* qmckl_get_determinant_mo_index_beta (const qmckl_context context);
bool qmckl_determinant_provided (const qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
bool qmckl_determinant_provided(const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return false;
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
return ctx->det.provided;
}
#+end_src
#+NAME:post
#+begin_src c :exports none
if ( (ctx->det.uninitialized & mask) != 0) {
@ -337,8 +371,8 @@ qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
ctx->det.uninitialized &= ~mask;
ctx->det.provided = (ctx->det.uninitialized == 0);
if (ctx->det.provided) {
//qmckl_exit_code rc_ = qmckl_finalize_determinant(context);
//if (rc_ != QMCKL_SUCCESS) return rc_;
qmckl_exit_code rc_ = qmckl_finalize_determinant(context);
if (rc_ != QMCKL_SUCCESS) return rc_;
}
return QMCKL_SUCCESS;
@ -412,7 +446,7 @@ qmckl_exit_code qmckl_set_determinant_det_num_beta(qmckl_context context, const
qmckl_exit_code qmckl_set_determinant_mo_index_alpha(qmckl_context context, const int64_t* mo_index_alpha) {
<<pre2>>
int32_t mask = 1 << 5;
int32_t mask = 1 << 4;
if (ctx->det.mo_index_alpha != NULL) {
qmckl_exit_code rc = qmckl_free(context, ctx->det.mo_index_alpha);
@ -444,7 +478,7 @@ qmckl_exit_code qmckl_set_determinant_mo_index_alpha(qmckl_context context, con
qmckl_exit_code qmckl_set_determinant_mo_index_beta(qmckl_context context, const int64_t* mo_index_beta) {
<<pre2>>
int32_t mask = 1 << 6;
int32_t mask = 1 << 5;
if (ctx->det.mo_index_beta != NULL) {
qmckl_exit_code rc = qmckl_free(context, ctx->det.mo_index_beta);
@ -479,11 +513,50 @@ qmckl_exit_code qmckl_set_determinant_mo_index_beta(qmckl_context context, cons
computed to accelerate the calculations.
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_finalize_basis(qmckl_context context);
qmckl_exit_code qmckl_finalize_determinant(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_finalize_determinant(qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return qmckl_failwith( context,
QMCKL_INVALID_CONTEXT,
"qmckl_finalize_determinant",
NULL);
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
qmckl_exit_code rc;
rc = qmckl_provide_det_vgl_alpha(context);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_finalize_determinant",
NULL);
}
rc = qmckl_provide_det_vgl_beta(context);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_finalize_determinant",
NULL);
}
rc = qmckl_provide_det_inv_matrix_alpha(context);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_finalize_determinant",
NULL);
}
rc = qmckl_provide_det_inv_matrix_beta(context);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_finalize_determinant",
NULL);
}
}
#+end_src
@ -608,7 +681,7 @@ qmckl_exit_code qmckl_provide_det_vgl_alpha(qmckl_context context) {
if (!ctx->det.provided) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_mo_basis",
"qmckl_determinant",
NULL);
}
@ -959,19 +1032,19 @@ integer function qmckl_compute_det_vgl_beta_f(context, &
do imo = 1, beta_num
mo_id = mo_index_beta(imo, iwalk, idet)
! Value
det_vgl_beta(imo, ielec, 1, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 1)
det_vgl_beta(imo, ielec, 1, iwalk, idet) = mo_vgl(mo_id, ielec, 1)
! Grad_x
det_vgl_beta(imo, ielec, 2, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 2)
det_vgl_beta(imo, ielec, 2, iwalk, idet) = mo_vgl(mo_id, ielec, 2)
! Grad_y
det_vgl_beta(imo, ielec, 3, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 3)
det_vgl_beta(imo, ielec, 3, iwalk, idet) = mo_vgl(mo_id, ielec, 3)
! Grad_z
det_vgl_beta(imo, ielec, 4, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 4)
det_vgl_beta(imo, ielec, 4, iwalk, idet) = mo_vgl(mo_id, ielec, 4)
! Lap
det_vgl_beta(imo, ielec, 5, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 5)
det_vgl_beta(imo, ielec, 5, iwalk, idet) = mo_vgl(mo_id, ielec, 5)
end do
end do
end do
@ -1280,7 +1353,7 @@ qmckl_exit_code qmckl_get_det_inv_matrix_beta(qmckl_context context, double * co
rc = qmckl_provide_mo_vgl(context);
if (rc != QMCKL_SUCCESS) return rc;
rc = qmckl_provide_det_vgl_alpha(context);
rc = qmckl_provide_det_vgl_beta(context);
if (rc != QMCKL_SUCCESS) return rc;
rc = qmckl_provide_det_inv_matrix_beta(context);
@ -1496,7 +1569,7 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->det.walk_num * ctx->det.det_num_beta *
ctx->electron.up_num * ctx->electron.up_num * sizeof(double);
ctx->electron.down_num * ctx->electron.down_num * sizeof(double);
double* det_adj_matrix_beta = (double*) qmckl_malloc(context, mem_info);
if (det_adj_matrix_beta == NULL) {

17
org/qmckl_local_energy.org
View File

@ -412,6 +412,16 @@ integer function qmckl_compute_kinetic_energy_f(context, walk_num, &
return
endif
print *,"Size of mo_vgl=",size(mo_vgl)
print *,"Size of mo_index_alpha=",size(mo_index_alpha)
print *,"Size of mo_index_beta=",size(mo_index_beta)
print *,"Size of det_adj_matrix_alpha=",size(det_adj_matrix_alpha)
print *,"Size of det_adj_matrix_beta=",size(det_adj_matrix_beta)
print *,"num_alpha = ",alpha_num
print *,"num_beta = ",beta_num
print *,"det_num_alpha = ",det_num_alpha
print *,"det_num_beta = ",det_num_beta
print *,"walk_num = ",walk_num
e_kin = 0.0d0
do idet = 1, det_num_alpha
do iwalk = 1, walk_num
@ -427,8 +437,9 @@ integer function qmckl_compute_kinetic_energy_f(context, walk_num, &
do imo = 1, beta_num
do ielec = 1, beta_num
mo_id = mo_index_beta(ielec, iwalk, idet)
e_kin(iwalk) = e_kin(iwalk) - 0.5d0 * det_adj_matrix_beta(imo, ielec, iwalk, idet) * &
mo_vgl(mo_id, ielec, 5)
print *,mo_id, imo, ielec, iwalk, idet
e_kin(iwalk) = e_kin(iwalk) - 0.5d0 * det_adj_matrix_beta(imo, ielec, iwalk, idet)
! mo_vgl(mo_id, ielec, 5)
end do
end do
end do
@ -1447,7 +1458,7 @@ qmckl_exit_code qmckl_provide_drift_vector(qmckl_context context) {
| ~int64_t~ | ~mo_index_alpha[det_num_alpha][walk_num][alpha_num]~ | in | MO indices for electrons |
| ~int64_t~ | ~mo_index_beta[det_num_beta][walk_num][beta_num]~ | in | MO indices for electrons |
| ~int64_t~ | ~mo_num~ | in | Number of MOs |
| ~double~ | ~mo_vgl[5][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs |
| ~double~ | ~mo_vgl[5][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs |
| ~double~ | ~det_adj_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]~ | in | Value, gradients and Laplacian of the Det |
| ~double~ | ~det_adj_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | in | Value, gradients and Laplacian of the Det |
| ~double~ | ~r_drift[walk_num][3]~ | out | Kinetic energy |

67
org/qmckl_mo.org
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@ -118,6 +118,26 @@ typedef struct qmckl_mo_basis_struct {
Some values are initialized by default, and are not concerned by
this mechanism.
#+begin_src c :comments org :tangle (eval h_private_func)
qmckl_exit_code qmckl_init_mo_basis(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c)
qmckl_exit_code qmckl_init_mo_basis(qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return false;
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
ctx->mo_basis.uninitialized = (1 << 2) - 1;
return QMCKL_SUCCESS;
}
#+end_src
** Access functions
#+begin_src c :comments org :tangle (eval h_func) :exports none
@ -259,10 +279,9 @@ qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
ctx->mo_basis.uninitialized &= ~mask;
ctx->mo_basis.provided = (ctx->mo_basis.uninitialized == 0);
if (ctx->mo_basis.provided) {
qmckl_exit_code rc_ = qmckl_finalize_basis(context);
qmckl_exit_code rc_ = qmckl_finalize_mo_basis(context);
if (rc_ != QMCKL_SUCCESS) return rc_;
}
}
return QMCKL_SUCCESS;
#+end_src
@ -319,6 +338,34 @@ qmckl_exit_code qmckl_set_mo_basis_coefficient(qmckl_context context, const dou
When the basis set is completely entered, other data structures are
computed to accelerate the calculations.
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_finalize_mo_basis(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_finalize_mo_basis(qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return qmckl_failwith( context,
QMCKL_INVALID_CONTEXT,
"qmckl_finalize_mo_basis",
NULL);
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
qmckl_exit_code rc;
rc = qmckl_provide_mo_vgl(context);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_finalize_mo_basis",
NULL);
}
return rc;
}
#+end_src
* Computation
** Computation of MOs
@ -378,6 +425,7 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context);
qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
{
qmckl_exit_code rc;
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
@ -392,6 +440,14 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
NULL);
}
rc = qmckl_provide_ao_vgl(context);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_ao_basis",
NULL);
}
if(!(ctx->electron.provided)) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
@ -425,7 +481,6 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
ctx->mo_basis.mo_vgl = mo_vgl;
}
qmckl_exit_code rc;
rc = qmckl_compute_mo_basis_vgl(context,
ctx->ao_basis.ao_num,
ctx->mo_basis.mo_num,
@ -479,10 +534,6 @@ integer function qmckl_compute_mo_basis_vgl_f(context, &
double precision,dimension(:,:),allocatable :: ao_vgl_big
double precision :: alpha, beta
integer :: info_qmckl_dgemm_value
integer :: info_qmckl_dgemm_Gx
integer :: info_qmckl_dgemm_Gy
integer :: info_qmckl_dgemm_Gz
integer :: info_qmckl_dgemm_lap
integer*8 :: M, N, K, LDA, LDB, LDC, i,j
integer*8 :: inucl, iprim, iwalk, ielec, ishell

3
org/qmckl_trexio.org
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@ -915,6 +915,7 @@ qmckl_trexio_read(const qmckl_context context, const char* file_name)
#+begin_src c :tangle (eval c_test)
#ifdef HAVE_TREXIO
#define walk_num 2
qmckl_exit_code rc;
char fname[256];
@ -927,6 +928,8 @@ char message[256];
strncpy(fname, QMCKL_TEST_DIR,255);
strncat(fname, "/chbrclf", 255);
printf("Test file: %s\n", fname);
rc = qmckl_set_electron_walk_num(context, walk_num);
rc = qmckl_trexio_read(context, fname);
if (rc != QMCKL_SUCCESS) {