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All tests pass without trexio

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Anthony Scemama 2022-01-06 02:28:13 +01:00
parent d248a53ffa
commit 53e2e7bb05
11 changed files with 451 additions and 404 deletions
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56
org/README.org
View File

@ -16,23 +16,25 @@ grep TITLE $(cat table_of_contents) | tr ':' ' '
#+end_src
#+RESULTS: toc
| qmckl.org | #+TITLE | Introduction | | |
| qmckl_error.org | #+TITLE | Error | handling | |
| qmckl_context.org | #+TITLE | Context | | |
| qmckl_memory.org | #+TITLE | Memory | management | |
| qmckl_numprec.org | #+TITLE | Numerical | precision | |
| qmckl_distance.org | #+TITLE | Inter-particle | distances | |
| qmckl_nucleus.org | #+TITLE | Nucleus | | |
| qmckl_electron.org | #+TITLE | Electrons | | |
| qmckl_ao.org | #+TITLE | Atomic | Orbitals | |
| qmckl_mo.org | #+TITLE | Molecular | Orbitals | |
| qmckl_jastrow.org | #+TITLE | Jastrow | Factor | |
| qmckl_sherman_morrison_woodbury.org | #+TITLE | Sherman-Morrison-Woodbury | | |
| qmckl_utils.org | #+TITLE | Utility | functions | |
| qmckl_blas.org | #+TITLE | BLAS | functions | |
| qmckl_trexio.org | #+TITLE | TREXIO | I/O | library |
| qmckl_verificarlo.org | #+TITLE | Verificarlo | CI | |
| qmckl_tests.org | #+TITLE | Data | for | Tests |
| qmckl.org | #+TITLE | Introduction | | |
| qmckl_ao.org | #+TITLE | Atomic | Orbitals | |
| qmckl_blas.org | #+TITLE | BLAS | functions | |
| qmckl_context.org | #+TITLE | Context | | |
| qmckl_determinant.org | #+TITLE | Slater | Determinant | |
| qmckl_distance.org | #+TITLE | Inter-particle | distances | |
| qmckl_electron.org | #+TITLE | Electrons | | |
| qmckl_error.org | #+TITLE | Error | handling | |
| qmckl_jastrow.org | #+TITLE | Jastrow | Factor | |
| qmckl_local_energy.org | #+TITLE | Local | Energy | |
| qmckl_memory.org | #+TITLE | Memory | management | |
| qmckl_mo.org | #+TITLE | Molecular | Orbitals | |
| qmckl_numprec.org | #+TITLE | Numerical | precision | |
| qmckl_nucleus.org | #+TITLE | Nucleus | | |
| qmckl_sherman_morrison_woodbury.org | #+TITLE | Sherman-Morrison-Woodbury | | |
| qmckl_utils.org | #+TITLE | Utility | functions | |
| qmckl_trexio.org | #+TITLE | TREXIO | I/O | library |
| qmckl_verificarlo.org | #+TITLE | Verificarlo | CI | |
| qmckl_tests.org | #+TITLE | Data | for | Tests |
#+begin_src python :var data=toc :exports results :results raw
result = []
@ -45,19 +47,21 @@ return '\n'.join(result)
#+RESULTS:
- [[./qmckl.html][Introduction]]
- [[./qmckl_error.html][Error handling]]
- [[./qmckl_context.html][Context]]
- [[./qmckl_memory.html][Memory management]]
- [[./qmckl_numprec.html][Numerical precision]]
- [[./qmckl_distance.html][Inter-particle distances]]
- [[./qmckl_nucleus.html][Nucleus]]
- [[./qmckl_electron.html][Electrons]]
- [[./qmckl_ao.html][Atomic Orbitals]]
- [[./qmckl_mo.html][Molecular Orbitals]]
- [[./qmckl_blas.html][BLAS functions]]
- [[./qmckl_context.html][Context]]
- [[./qmckl_determinant.html][Slater Determinant]]
- [[./qmckl_distance.html][Inter-particle distances]]
- [[./qmckl_electron.html][Electrons]]
- [[./qmckl_error.html][Error handling]]
- [[./qmckl_jastrow.html][Jastrow Factor]]
- [[./qmckl_local_energy.html][Local Energy]]
- [[./qmckl_memory.html][Memory management]]
- [[./qmckl_mo.html][Molecular Orbitals]]
- [[./qmckl_numprec.html][Numerical precision]]
- [[./qmckl_nucleus.html][Nucleus]]
- [[./qmckl_sherman_morrison_woodbury.html][Sherman-Morrison-Woodbury]]
- [[./qmckl_utils.html][Utility functions]]
- [[./qmckl_blas.html][BLAS functions]]
- [[./qmckl_trexio.html][TREXIO I/O library]]
- [[./qmckl_verificarlo.html][Verificarlo CI]]
- [[./qmckl_tests.html][Data for Tests]]

66
org/qmckl_ao.org
View File

@ -102,7 +102,7 @@ int main() {
* Context
** Constant data
The following arrays are stored in the context, and need to be set
when initializing the library:
@ -127,7 +127,7 @@ int main() {
| ~ao_factor~ | ~double[ao_num]~ | Normalization factor of the AO |
For H_2 with the following basis set,
#+NAME: basis
#+BEGIN_EXAMPLE
HYDROGEN
@ -183,7 +183,7 @@ prim_factor = [ 1.0006253235944540e+01, 2.4169531573445120e+00, 7.96109248497664
#+END_EXAMPLE
A scalar variable ~$V$~ present in this table can be set or get by
calling the functions:
calling the functions:
#+NAME: template_scalar_c
#+begin_src C :tangle no
@ -372,7 +372,7 @@ qmckl_set_ao_basis_type(qmckl_context context,
{
<<pre2>>
if (t != 'G' && t != 'S') {
if (basis_type != 'G' && basis_type != 'S') {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_set_ao_basis_type",
@ -386,7 +386,7 @@ qmckl_set_ao_basis_type(qmckl_context context,
}
#+end_src
#+begin_src c :comments org :tangle (eval h_func)
qmckl_exit_code
qmckl_set_ao_basis_shell_num (qmckl_context context,
@ -396,7 +396,7 @@ qmckl_set_ao_basis_shell_num (qmckl_context context,
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code
qmckl_set_ao_basis_shell_num (qmckl_context context,
const int64_t shell_num);
const int64_t shell_num)
{
<<pre2>>
@ -434,7 +434,7 @@ qmckl_set_ao_basis_prim_num (qmckl_context context,
qmckl_exit_code
qmckl_set_ao_basis_prim_num (qmckl_context context,
const int64_t prim_num)
{
{
<<pre2>>
if (prim_num <= 0) {
@ -478,7 +478,7 @@ qmckl_set_ao_basis_ao_num (qmckl_context context,
qmckl_exit_code
qmckl_set_ao_basis_ao_num (qmckl_context context,
const int64_t ao_num)
{
{
<<pre2>>
if (ao_num <= 0) {
@ -509,7 +509,7 @@ qmckl_set_ao_basis_ao_num (qmckl_context context,
<<post2>>
}
#+end_src
#+begin_src c :comments org :tangle (eval h_func)
qmckl_exit_code
@ -584,7 +584,7 @@ qmckl_set_ao_basis_nucleus_shell_num (qmckl_context context,
qmckl_exit_code
qmckl_set_ao_basis_nucleus_shell_num (qmckl_context context,
const int64_t* nucleus_shell_num,
const int64_t size_max);
const int64_t size_max)
{
<<pre2>>
@ -646,7 +646,7 @@ qmckl_set_ao_basis_shell_ang_mom (qmckl_context context,
qmckl_exit_code
qmckl_set_ao_basis_shell_ang_mom (qmckl_context context,
const int32_t* shell_ang_mom,
const int64_t size_max);
const int64_t size_max)
{
<<pre2>>
@ -1083,6 +1083,7 @@ qmckl_exit_code
qmckl_set_ao_basis_ao_factor (qmckl_context context,
const double* ao_factor,
const int64_t size_max)
{
<<pre2>>
int32_t mask = 1 << 13;
@ -1146,7 +1147,7 @@ qmckl_set_ao_basis_cartesian (qmckl_context context,
<<pre2>>
int32_t mask = 1;
ctx->ao_basis.ao_cartesian = t;
ctx->ao_basis.ao_cartesian = cartesian;
<<post2>>
}
@ -1341,7 +1342,7 @@ end interface
#+begin_src c :comments org :tangle (eval h_func)
qmckl_exit_code
qmckl_get_ao_basis_type (const qmckl_context context,
char* const basis_type)
char* const basis_type);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
@ -1789,7 +1790,7 @@ qmckl_get_ao_basis_shell_factor (const qmckl_context context,
#+end_src
#+begin_src c :comments org :tangle (eval h_func)
#+begin_src c :comments org :tangle (eval h_func)
qmckl_exit_code
qmckl_get_ao_basis_exponent (const qmckl_context context,
double* const exponent,
@ -1843,7 +1844,7 @@ qmckl_get_ao_basis_exponent (const qmckl_context context,
#+end_src
#+begin_src c :comments org :tangle (eval h_func)
#+begin_src c :comments org :tangle (eval h_func)
qmckl_exit_code
qmckl_get_ao_basis_coefficient (const qmckl_context context,
double* const coefficient,
@ -2069,7 +2070,7 @@ bool qmckl_ao_basis_provided(const qmckl_context context) {
**** Fortran interface
#+begin_src f90 :tangle (eval fh_func) :comments org
#+begin_src f90 :tangle (eval fh_func) :comments org
interface
integer(c_int32_t) function qmckl_get_ao_basis_type (context, &
basis_type) bind(C)
@ -2466,9 +2467,9 @@ for (int64_t i=0 ; i < ao_num ; ++i) {
| ~ao_vgl~ | ~double[5][elec_num][ao_num]~ | Value, gradients, Laplacian of the primitives at electron positions |
| ~ao_vgl_date~ | ~uint64_t~ | Last modification date of Value, gradients, Laplacian of the AOs at electron positions |
*** After initialization
When the basis set is completely entered, extra data structures may be
computed to accelerate the calculations. The primitives within each
contraction are sorted in ascending order of their exponents, such
@ -2619,7 +2620,7 @@ qmckl_get_ao_basis_primitive_vgl (qmckl_context context,
double* const primitive_vgl,
const int64_t size_max);
#+end_src
Returns the array of values, gradients an Laplacian of primitive
basis functions evaluated at the current coordinates.
See section [[Computation of primitives]].
@ -2657,7 +2658,7 @@ qmckl_get_ao_basis_primitive_vgl (qmckl_context context,
return QMCKL_SUCCESS;
}
#+end_src
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(c_int32_t) function qmckl_get_ao_basis_primitive_vgl &
@ -2689,7 +2690,7 @@ qmckl_get_ao_basis_shell_vgl (qmckl_context context,
qmckl_exit_code
qmckl_get_ao_basis_shell_vgl (qmckl_context context,
double* const shell_vgl,
const int64_t size_max);
const int64_t size_max)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return qmckl_failwith( context,
@ -2746,7 +2747,7 @@ qmckl_get_ao_basis_ao_vgl (qmckl_context context,
Returns the array of values, gradients an Laplacian of the atomic orbitals
evaluated at the current coordinates.
See section [[Combining radial and polynomial parts]].
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code
qmckl_get_ao_basis_ao_vgl (qmckl_context context,
@ -2757,7 +2758,7 @@ qmckl_get_ao_basis_ao_vgl (qmckl_context context,
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return qmckl_failwith( context,
QMCKL_INVALID_CONTEXT,
"qmckl_get_ao_vgl",
"qmckl_get_ao_basis_ao_vgl",
NULL);
}
@ -3062,7 +3063,7 @@ assert(0 == test_qmckl_ao_gaussian_vgl(context));
const double* elec_coord,
const double* nucl_coord,
const double* expo,
double* const primitive_vgl );
double* const primitive_vgl );
#+end_src
@ -3311,7 +3312,8 @@ print ( "[7][4][26] : %e"% lf(a,x,y))
double prim_vgl[5][elec_num][prim_num];
rc = qmckl_get_ao_basis_primitive_vgl(context, &(prim_vgl[0][0][0]));
rc = qmckl_get_ao_basis_primitive_vgl(context, &(prim_vgl[0][0][0]),
(int64_t) 5*elec_num*prim_num );
assert (rc == QMCKL_SUCCESS);
assert( fabs(prim_vgl[0][26][7] - ( 1.0501570432064878E-003)) < 1.e-14 );
@ -3398,7 +3400,7 @@ for (j=0 ; j<elec_num ; ++j) {
const double* nucl_coord,
const double* expo,
const double* coef_normalized,
double* const shell_vgl );
double* const shell_vgl );
#+end_src
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
@ -3723,7 +3725,8 @@ print ( "[1][4][26] : %25.15e"% lf(a,x,y))
double shell_vgl[5][elec_num][shell_num];
rc = qmckl_get_ao_basis_shell_vgl(context, &(shell_vgl[0][0][0]));
rc = qmckl_get_ao_basis_shell_vgl(context, &(shell_vgl[0][0][0]),
(int64_t) 5*elec_num*shell_num);
assert (rc == QMCKL_SUCCESS);
printf(" shell_vgl[1][0][26] %25.15e\n", shell_vgl[0][26][1]);
@ -3741,7 +3744,7 @@ print ( "[1][4][26] : %25.15e"% lf(a,x,y))
}
#+end_src
* Polynomial part
Going from the atomic basis set to AOs implies a systematic
@ -3801,7 +3804,7 @@ print ( "[1][4][26] : %25.15e"% lf(a,x,y))
const double* X,
const int32_t* LMAX,
double* const P,
const int64_t ldp );
const int64_t ldp );
#+end_src
#+begin_src f90 :tangle (eval f)
@ -4035,7 +4038,7 @@ assert(0 == test_qmckl_ao_power(context));
int32_t* const L,
const int64_t ldl,
double* const VGL,
const int64_t ldv );
const int64_t ldv );
#+end_src
@ -4748,7 +4751,8 @@ assert(rc == QMCKL_SUCCESS);
double ao_vgl[5][elec_num][ao_num];
rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0]));
rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0]),
(int64_t) 5*elec_num*ao_num);
assert (rc == QMCKL_SUCCESS);
printf("\n");

49
org/qmckl_blas.org
View File

@ -35,8 +35,8 @@ int main() {
| Variable | Type | In/Out | Description |
|-----------+-----------------+--------+---------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~TransA~ | ~bool~ | in | Number of rows of the input matrix |
| ~TransB~ | ~bool~ | in | Number of rows of the input matrix |
| ~TransA~ | ~char~ | in | 'T' is transposed |
| ~TransB~ | ~char~ | in | 'T' is transposed |
| ~m~ | ~int64_t~ | in | Number of rows of the input matrix |
| ~n~ | ~int64_t~ | in | Number of columns of the input matrix |
| ~k~ | ~int64_t~ | in | Number of columns of the input matrix |
@ -68,8 +68,8 @@ int main() {
#+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_dgemm (
const qmckl_context context,
const bool TransA,
const bool TransB,
const char TransA,
const char TransB,
const int64_t m,
const int64_t n,
const int64_t k,
@ -90,7 +90,7 @@ integer function qmckl_dgemm_f(context, TransA, TransB, &
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
logical*8 , intent(in) :: TransA, TransB
character , intent(in) :: TransA, TransB
integer*8 , intent(in) :: m, n, k
double precision , intent(in) :: alpha, beta
integer*8 , intent(in) :: lda
@ -122,18 +122,18 @@ integer function qmckl_dgemm_f(context, TransA, TransB, &
return
endif
if (LDA_2 /= m) then
if (LDA <= 0) then
info = QMCKL_INVALID_ARG_9
return
endif
if (LDB_2 /= k) then
info = QMCKL_INVALID_ARG_10
if (LDB <= 0) then
info = QMCKL_INVALID_ARG_11
return
endif
if (LDC /= m) then
info = QMCKL_INVALID_ARG_13
if (LDC <= 0) then
info = QMCKL_INVALID_ARG_14
return
endif
@ -157,8 +157,8 @@ end function qmckl_dgemm_f
implicit none
integer (c_int64_t) , intent(in) , value :: context
logical*8 , intent(in) , value :: TransA
logical*8 , intent(in) , value :: TransB
character , intent(in) , value :: TransA
character , intent(in) , value :: TransB
integer (c_int64_t) , intent(in) , value :: m
integer (c_int64_t) , intent(in) , value :: n
integer (c_int64_t) , intent(in) , value :: k
@ -192,8 +192,8 @@ end function qmckl_dgemm_f
implicit none
integer (c_int64_t) , intent(in) , value :: context
logical*8 , intent(in) , value :: TransA
logical*8 , intent(in) , value :: TransB
character , intent(in) , value :: TransA
character , intent(in) , value :: TransB
integer (c_int64_t) , intent(in) , value :: m
integer (c_int64_t) , intent(in) , value :: n
integer (c_int64_t) , intent(in) , value :: k
@ -221,11 +221,11 @@ integer(qmckl_exit_code) function test_qmckl_dgemm(context) bind(C)
double precision, allocatable :: A(:,:), B(:,:), C(:,:), D(:,:)
integer*8 :: m, n, k, LDA, LDB, LDC
integer*8 :: i,j,l
logical*8 :: TransA, TransB
character :: TransA, TransB
double precision :: x, alpha, beta
TransA = .False.
TransB = .False.
TransA = 'N'
TransB = 'N'
m = 1_8
k = 4_8
n = 6_8
@ -400,7 +400,7 @@ subroutine adjugate2(A,LDA,B,LDB,na,det_l)
double precision :: C(2,2)
call cofactor2(A,LDA,C,2,na,det_l)
call cofactor2(A,LDA,C,2_8,na,det_l)
B(1,1) = C(1,1)
B(2,1) = C(1,2)
@ -419,7 +419,7 @@ subroutine adjugate3(a,LDA,B,LDB,na,det_l)
double precision :: C(4,3)
call cofactor3(A,LDA,C,4,na,det_l)
call cofactor3(A,LDA,C,4_8,na,det_l)
B(1,1) = C(1,1)
B(1,2) = C(2,1)
@ -443,7 +443,7 @@ subroutine adjugate4(a,LDA,B,LDB,na,det_l)
double precision :: C(4,4)
call cofactor4(A,LDA,B,4,na,det_l)
call cofactor4(A,LDA,B,4_8,na,det_l)
B(1,1) = C(1,1)
B(1,2) = C(2,1)
@ -474,7 +474,7 @@ subroutine adjugate5(A,LDA,B,LDB,na,det_l)
double precision :: C(8,5)
call cofactor5(A,LDA,C,8,na,det_l)
call cofactor5(A,LDA,C,8_8,na,det_l)
B(1,1) = C(1,1)
B(1,2) = C(2,1)
@ -526,7 +526,6 @@ subroutine cofactor3(a,LDA,b,LDB,na,det_l)
integer*8, intent(in) :: LDA, LDB
integer*8, intent(in) :: na
double precision, intent(inout) :: det_l
double precision :: b(4,3)
integer :: i
det_l = a(1,1)*(a(2,2)*a(3,3)-a(2,3)*a(3,2)) &
@ -554,7 +553,6 @@ subroutine cofactor4(a,LDA,b,LDB,na,det_l)
integer*8, intent(in) :: LDA, LDB
integer*8, intent(in) :: na
double precision, intent(inout) :: det_l
double precision :: b(4,4)
integer :: i,j
det_l = a(1,1)*(a(2,2)*(a(3,3)*a(4,4)-a(3,4)*a(4,3)) &
-a(2,3)*(a(3,2)*a(4,4)-a(3,4)*a(4,2)) &
@ -598,7 +596,6 @@ subroutine cofactor5(A,LDA,B,LDB,na,det_l)
integer*8, intent(in) :: LDA, LDB
integer*8, intent(in) :: na
double precision, intent(inout) :: det_l
double precision :: b(5,5)
integer :: i,j
det_l = a(1,1)*(a(2,2)*(a(3,3)*(a(4,4)*a(5,5)-a(4,5)*a(5,4))-a(3,4)*( &
@ -824,10 +821,10 @@ end
#+begin_src f90 :tangle (eval f)
subroutine adjugate_general(context, na, A, LDA, det_l)
subroutine adjugate_general(context, na, A, LDA, B, LDB, det_l)
use qmckl
implicit none
integer(qmckl_context) intent(in) :: context
integer(qmckl_context), intent(in) :: context
double precision, intent(in) :: A (LDA,na)
integer*8, intent(in) :: LDA
double precision, intent(out) :: B (LDB,na)

22
org/qmckl_determinant.org
View File

@ -1194,45 +1194,45 @@ rc = qmckl_set_ao_basis_prim_num (context, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index);
rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index, nucl_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num);
rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num, nucl_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom);
rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom, shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_factor (context, shell_factor);
rc = qmckl_set_ao_basis_shell_factor (context, shell_factor, shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num);
rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num, shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index);
rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index, shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_exponent (context, exponent);
rc = qmckl_set_ao_basis_exponent (context, exponent, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_coefficient (context, coefficient);
rc = qmckl_set_ao_basis_coefficient (context, coefficient, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_prim_factor (context, prim_factor);
rc = qmckl_set_ao_basis_prim_factor (context, prim_factor, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_ao_basis_ao_num(context, chbrclf_ao_num);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_ao_basis_ao_factor (context, ao_factor);
rc = qmckl_set_ao_basis_ao_factor (context, ao_factor, chbrclf_ao_num);
assert(rc == QMCKL_SUCCESS);
assert(qmckl_ao_basis_provided(context));
@ -1240,7 +1240,7 @@ assert(qmckl_ao_basis_provided(context));
double ao_vgl[5][walk_num][elec_num][chbrclf_ao_num];
rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0]));
rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0][0]), (int64_t) 5*walk_num*elec_num*chbrclf_ao_num);
assert (rc == QMCKL_SUCCESS);
/* Set up MO data */

135
org/qmckl_distance.org
View File

@ -40,19 +40,21 @@ int main() {
\]
#+NAME: qmckl_distance_sq_args
| qmckl_context | context | in | Global state |
| char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
| char | transb | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
| int64_t | m | in | Number of points in the first set |
| int64_t | n | in | Number of points in the second set |
| double | A[][lda] | in | Array containing the $m \times 3$ matrix $A$ |
| int64_t | lda | in | Leading dimension of array ~A~ |
| double | B[][ldb] | in | Array containing the $n \times 3$ matrix $B$ |
| int64_t | ldb | in | Leading dimension of array ~B~ |
| double | C[n][ldc] | out | Array containing the $m \times n$ matrix $C$ |
| int64_t | ldc | in | Leading dimension of array ~C~ |
| Variable | Type | In/Out | Description |
|-----------+------------------+--------+-----------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~transa~ | ~char~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
| ~transb~ | ~char~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
| ~m~ | ~int64_t~ | in | Number of points in the first set |
| ~n~ | ~int64_t~ | in | Number of points in the second set |
| ~A~ | ~double[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ |
| ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ |
| ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ |
| ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ |
| ~C~ | ~double[n][ldc]~ | out | Array containing the $m \times n$ matrix $C$ |
| ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ |
*** Requirements
Requirements:
- ~context~ is not ~QMCKL_NULL_CONTEXT~
- ~m > 0~
@ -66,8 +68,6 @@ int main() {
- ~B~ is allocated with at least $3 \times n \times 8$ bytes
- ~C~ is allocated with at least $m \times n \times 8$ bytes
*** C header
#+CALL: generate_c_header(table=qmckl_distance_sq_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+RESULTS:
@ -83,10 +83,9 @@ int main() {
const double* B,
const int64_t ldb,
double* const C,
const int64_t ldc );
const int64_t ldc );
#+end_src
*** Source
#+begin_src f90 :tangle (eval f)
integer function qmckl_distance_sq_f(context, transa, transb, m, n, &
A, LDA, B, LDB, C, LDC) &
@ -222,8 +221,6 @@ end function qmckl_distance_sq_f
This function is more efficient when ~A~ and ~B~ are
transposed.
** C interface :noexport:
#+CALL: generate_c_interface(table=qmckl_distance_sq_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
#+RESULTS:
@ -284,7 +281,6 @@ end function qmckl_distance_sq_f
*** Test :noexport:
#+begin_src f90 :tangle (eval f_test)
integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
use qmckl
@ -441,17 +437,19 @@ end function test_qmckl_distance_sq
the leading dimension: ~[n][3]~ in C and ~(3,n)~ in Fortran.
#+NAME: qmckl_distance_args
| qmckl_context | context | in | Global state |
| char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
| char | transb | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
| int64_t | m | in | Number of points in the first set |
| int64_t | n | in | Number of points in the second set |
| double | A[][lda] | in | Array containing the $m \times 3$ matrix $A$ |
| int64_t | lda | in | Leading dimension of array ~A~ |
| double | B[][ldb] | in | Array containing the $n \times 3$ matrix $B$ |
| int64_t | ldb | in | Leading dimension of array ~B~ |
| double | C[n][ldc] | out | Array containing the $m \times n$ matrix $C$ |
| int64_t | ldc | in | Leading dimension of array ~C~ |
| Variable | Type | In/Out | Description |
|-----------+------------------+--------+-----------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~transa~ | ~char~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
| ~transb~ | ~char~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
| ~m~ | ~int64_t~ | in | Number of points in the first set |
| ~n~ | ~int64_t~ | in | Number of points in the second set |
| ~A~ | ~double[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ |
| ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ |
| ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ |
| ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ |
| ~C~ | ~double[n][ldc]~ | out | Array containing the $m \times n$ matrix $C$ |
| ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ |
*** Requirements
@ -484,7 +482,7 @@ end function test_qmckl_distance_sq
const double* B,
const int64_t ldb,
double* const C,
const int64_t ldc );
const int64_t ldc );
#+end_src
*** Source
@ -881,18 +879,20 @@ end function test_qmckl_dist
the leading dimension: ~[n][3]~ in C and ~(3,n)~ in Fortran.
#+NAME: qmckl_distance_rescaled_args
| qmckl_context | context | in | Global state |
| char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
| char | transb | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
| int64_t | m | in | Number of points in the first set |
| int64_t | n | in | Number of points in the second set |
| double | A[][lda] | in | Array containing the $m \times 3$ matrix $A$ |
| int64_t | lda | in | Leading dimension of array ~A~ |
| double | B[][ldb] | in | Array containing the $n \times 3$ matrix $B$ |
| int64_t | ldb | in | Leading dimension of array ~B~ |
| double | C[n][ldc] | out | Array containing the $m \times n$ matrix $C$ |
| int64_t | ldc | in | Leading dimension of array ~C~ |
| double | rescale_factor_kappa | in | Factor for calculating rescaled distances |
| Variable | Type | In/Out | Description |
|------------------------+------------------+--------+-----------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~transa~ | ~char~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
| ~transb~ | ~char~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
| ~m~ | ~int64_t~ | in | Number of points in the first set |
| ~n~ | ~int64_t~ | in | Number of points in the second set |
| ~A~ | ~double[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ |
| ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ |
| ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ |
| ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ |
| ~C~ | ~double[n][ldc]~ | out | Array containing the $m \times n$ matrix $C$ |
| ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ |
| ~rescale_factor_kappa~ | ~double~ | in | Factor for calculating rescaled distances |
*** Requirements
@ -926,7 +926,7 @@ end function test_qmckl_dist
const int64_t ldb,
double* const C,
const int64_t ldc,
const double rescale_factor_kappa);
const double rescale_factor_kappa );
#+end_src
*** Source
@ -1215,20 +1215,22 @@ end function qmckl_distance_rescaled_f
the leading dimension: ~[n][3]~ in C and ~(3,n)~ in Fortran.
#+NAME: qmckl_distance_rescaled_deriv_e_args
| qmckl_context | context | in | Global state |
| char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
| char | transb | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
| int64_t | m | in | Number of points in the first set |
| int64_t | n | in | Number of points in the second set |
| double | A[][lda] | in | Array containing the $m \times 3$ matrix $A$ |
| int64_t | lda | in | Leading dimension of array ~A~ |
| double | B[][ldb] | in | Array containing the $n \times 3$ matrix $B$ |
| int64_t | ldb | in | Leading dimension of array ~B~ |
| double | C[4][n][ldc] | out | Array containing the $4 \times m \times n$ matrix $C$ |
| int64_t | ldc | in | Leading dimension of array ~C~ |
| double | rescale_factor_kappa | in | Factor for calculating rescaled distances derivatives |
| Variable | Type | In/Out | Description |
|------------------------+---------------------+--------+-------------------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~transa~ | ~char~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
| ~transb~ | ~char~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
| ~m~ | ~int64_t~ | in | Number of points in the first set |
| ~n~ | ~int64_t~ | in | Number of points in the second set |
| ~A~ | ~double[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ |
| ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ |
| ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ |
| ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ |
| ~C~ | ~double[4][n][ldc]~ | out | Array containing the $4 \times m \times n$ matrix $C$ |
| ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ |
| ~rescale_factor_kappa~ | ~double~ | in | Factor for calculating rescaled distances derivatives |
*** Requirements
Requirements:
- ~context~ is not ~QMCKL_NULL_CONTEXT~
- ~m > 0~
@ -1241,9 +1243,7 @@ end function qmckl_distance_rescaled_f
- ~A~ is allocated with at least $3 \times m \times 8$ bytes
- ~B~ is allocated with at least $3 \times n \times 8$ bytes
- ~C~ is allocated with at least $4 \times m \times n \times 8$ bytes
*** C header
#+CALL: generate_c_header(table=qmckl_distance_rescaled_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+RESULTS:
@ -1260,10 +1260,9 @@ end function qmckl_distance_rescaled_f
const int64_t ldb,
double* const C,
const int64_t ldc,
const double rescale_factor_kappa);
const double rescale_factor_kappa );
#+end_src
*** Source
#+begin_src f90 :tangle (eval f)
integer function qmckl_distance_rescaled_deriv_e_f(context, transa, transb, m, n, &
A, LDA, B, LDB, C, LDC, rescale_factor_kappa) &
@ -1450,13 +1449,9 @@ integer function qmckl_distance_rescaled_deriv_e_f(context, transa, transb, m, n
end function qmckl_distance_rescaled_deriv_e_f
#+end_src
*** Performance
This function is more efficient when ~A~ and ~B~ are transposed.
** C interface :noexport:
#+CALL: generate_c_interface(table=qmckl_distance_rescaled_deriv_e_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
#+CALL: generate_c_interface(table=qmckl_distance_rescaled_deriv_e_args,fname=get_value("Name"))
#+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none
@ -1476,7 +1471,7 @@ end function qmckl_distance_rescaled_deriv_e_f
integer (c_int64_t) , intent(in) , value :: lda
real (c_double ) , intent(in) :: B(ldb,*)
integer (c_int64_t) , intent(in) , value :: ldb
real (c_double ) , intent(out) :: C(4,ldc,n)
real (c_double ) , intent(out) :: C(ldc,n,4)
integer (c_int64_t) , intent(in) , value :: ldc
real (c_double ) , intent(in) , value :: rescale_factor_kappa
@ -1508,7 +1503,7 @@ end function qmckl_distance_rescaled_deriv_e_f
integer (c_int64_t) , intent(in) , value :: lda
real (c_double ) , intent(in) :: B(ldb,*)
integer (c_int64_t) , intent(in) , value :: ldb
real (c_double ) , intent(out) :: C(4,ldc,n)
real (c_double ) , intent(out) :: C(ldc,n,4)
integer (c_int64_t) , intent(in) , value :: ldc
real (c_double ) , intent(in) , value :: rescale_factor_kappa

124
org/qmckl_electron.org
View File

@ -68,6 +68,7 @@ int main() {
The following data stored in the context:
| Variable | Type | Description |
|---------------------------+----------------------------+-------------------------------------------|
| ~uninitialized~ | ~int32_t~ | Keeps bit set for uninitialized data |
| ~num~ | ~int64_t~ | Total number of electrons |
@ -83,6 +84,7 @@ int main() {
Computed data:
| Variable | Type | Description |
|-------------------------------------+--------------------------------------+----------------------------------------------------------------------|
| ~ee_distance~ | ~double[walk_num][num][num]~ | Electron-electron distances |
| ~ee_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
@ -976,11 +978,13 @@ qmckl_exit_code qmckl_provide_ee_distance(qmckl_context context)
:END:
#+NAME: qmckl_ee_distance_args
| qmckl_context | context | in | Global state |
| int64_t | elec_num | in | Number of electrons |
| int64_t | walk_num | in | Number of walkers |
| double | coord[walk_num][3][elec_num] | in | Electron coordinates |
| double | ee_distance[walk_num][elec_num][elec_num] | out | Electron-electron distances |
| Variable | Type | In/Out | Description |
|---------------+----------------------------------------+--------+-----------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_ee_distance_f(context, elec_num, walk_num, coord, ee_distance) &
@ -1215,12 +1219,14 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context)
:END:
#+NAME: qmckl_ee_distance_rescaled_args
| qmckl_context | context | in | Global state |
| int64_t | elec_num | in | Number of electrons |
| double | rescale_factor_kappa_ee | in | Factor to rescale ee distances |
| int64_t | walk_num | in | Number of walkers |
| double | coord[walk_num][3][elec_num] | in | Electron coordinates |
| double | ee_distance[walk_num][elec_num][elec_num] | out | Electron-electron rescaled distances |
| Variable | Type | In/Out | Description |
|----------------------------------------+---------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_ee_distance_rescaled_f(context, elec_num, rescale_factor_kappa_ee, walk_num, &
@ -1459,12 +1465,14 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled_deriv_e(qmckl_context context
:END:
#+NAME: qmckl_ee_distance_rescaled_deriv_e_args
| qmckl_context | context | in | Global state |
| int64_t | elec_num | in | Number of electrons |
| double | rescale_factor_kappa_ee | in | Factor to rescale ee distances |
| int64_t | walk_num | in | Number of walkers |
| double | coord[walk_num][3][elec_num] | in | Electron coordinates |
| double | ee_distance_deriv_e[walk_num][4][elec_num][elec_num] | out | Electron-electron rescaled distance derivatives |
| Variable | Type | In/Out | Description |
|---------------------------+-------------------------------------------+--------+-------------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~ee_distance_deriv_e~ | ~double[walk_num][4][elec_num][elec_num]~ | out | Electron-electron rescaled distance derivatives |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_ee_distance_rescaled_deriv_e_f(context, elec_num, rescale_factor_kappa_ee, walk_num, &
@ -1688,11 +1696,13 @@ qmckl_exit_code qmckl_provide_ee_potential(qmckl_context context)
:END:
#+NAME: qmckl_ee_potential_args
| qmckl_context | context | in | Global state |
| int64_t | elec_num | in | Number of electrons |
| int64_t | walk_num | in | Number of walkers |
| double | ee_distance[walk_num][elec_num][elec_num] | in | Electron-electron rescaled distances |
| double | ee_pot[walk_num] | out | Electron-electron potential |
| Variable | Type | In/Out | Description |
|---------------+----------------------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron rescaled distances |
| ~ee_pot~ | ~double[walk_num]~ | out | Electron-electron potential |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_ee_potential_f(context, elec_num, walk_num, &
@ -1897,13 +1907,15 @@ qmckl_exit_code qmckl_provide_en_distance(qmckl_context context)
:END:
#+NAME: qmckl_en_distance_args
| qmckl_context | context | in | Global state |
| int64_t | elec_num | in | Number of electrons |
| int64_t | nucl_num | in | Number of nuclei |
| int64_t | walk_num | in | Number of walkers |
| double | elec_coord[walk_num][3][elec_num] | in | Electron coordinates |
| double | nucl_coord[3][elec_num] | in | Nuclear coordinates |
| double | en_distance[walk_num][nucl_num][elec_num] | out | Electron-nucleus distances |
| Variable | Type | In/Out | Description |
|---------------+----------------------------------------+--------+----------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates |
| ~en_distance~ | ~double[walk_num][nucl_num][elec_num]~ | out | Electron-nucleus distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_en_distance_f(context, elec_num, nucl_num, walk_num, elec_coord, nucl_coord, en_distance) &
@ -2170,15 +2182,17 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled(qmckl_context context)
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_en_distance_rescaled_args
| qmckl_context | context | in | Global state |
| int64_t | elec_num | in | Number of electrons |
| int64_t | nucl_num | in | Number of nuclei |
| double | rescale_factor_kappa_en | in | The factor for rescaled distances |
| int64_t | walk_num | in | Number of walkers |
| double | elec_coord[walk_num][3][elec_num] | in | Electron coordinates |
| double | nucl_coord[3][elec_num] | in | Nuclear coordinates |
| double | en_distance_rescaled_date[walk_num][nucl_num][elec_num] | out | Electron-nucleus distances |
#+NAME: qmckl_en_distance_rescaled_args
| Variable | Type | In/Out | Description |
|---------------------------+----------------------------------------+--------+-----------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
| ~rescale_factor_kappa_en~ | ~double~ | in | The factor for rescaled distances |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates |
| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | out | Electron-nucleus distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_en_distance_rescaled_f(context, elec_num, nucl_num, rescale_factor_kappa_en, walk_num, elec_coord, &
@ -2457,14 +2471,16 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled_deriv_e(qmckl_context context
:END:
#+NAME: qmckl_en_distance_rescaled_deriv_e_args
| qmckl_context | context | in | Global state |
| int64_t | elec_num | in | Number of electrons |
| int64_t | nucl_num | in | Number of nuclei |
| double | rescale_factor_kappa_en | in | The factor for rescaled distances |
| int64_t | walk_num | in | Number of walkers |
| double | elec_coord[walk_num][3][elec_num] | in | Electron coordinates |
| double | nucl_coord[3][elec_num] | in | Nuclear coordinates |
| double | en_distance_rescaled_deriv_e_date[walk_num][4][nucl_num][elec_num] | out | Electron-nucleus distance derivatives |
| Variable | Type | In/Out | Description |
|--------------------------------+-------------------------------------------+--------+---------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
| ~rescale_factor_kappa_en~ | ~double~ | in | The factor for rescaled distances |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates |
| ~en_distance_rescaled_deriv_e~ | ~double[walk_num][4][nucl_num][elec_num]~ | out | Electron-nucleus distance derivatives |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num, nucl_num, &
@ -2726,13 +2742,15 @@ qmckl_exit_code qmckl_provide_en_potential(qmckl_context context)
:END:
#+NAME: qmckl_en_potential_args
| qmckl_context | context | in | Global state |
| int64_t | elec_num | in | Number of electrons |
| int64_t | nucl_num | in | Number of nucleii |
| int64_t | walk_num | in | Number of walkers |
| double | charge[nucl_num] | in | charge of nucleus |
| double | en_distance[walk_num][nucl_num][elec_num] | in | Electron-electron rescaled distances |
| double | en_pot[walk_num] | out | Electron-electron potential |
| Variable | Type | In/Out | Description |
|---------------+----------------------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~charge~ | ~double[nucl_num]~ | in | charge of nucleus |
| ~en_distance~ | ~double[walk_num][nucl_num][elec_num]~ | in | Electron-electron rescaled distances |
| ~en_pot~ | ~double[walk_num]~ | out | Electron-electron potential |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_en_potential_f(context, elec_num, nucl_num, walk_num, &

354
org/qmckl_jastrow.org
View File

@ -76,51 +76,53 @@ int main() {
The following data stored in the context:
#+NAME: qmckl_jastrow_args
|------------+--------------------------------------------+-----+-------------------------------------------------------------------|
| ~int32_t~ | ~uninitialized~ | in | Keeps bit set for uninitialized data |
| ~int64_t~ | ~aord_num~ | in | The number of a coeffecients |
| ~int64_t~ | ~bord_num~ | in | The number of b coeffecients |
| ~int64_t~ | ~cord_num~ | in | The number of c coeffecients |
| ~int64_t~ | ~type_nucl_num~ | in | Number of Nucleii types |
| ~int64_t~ | ~type_nucl_vector[nucl_num]~ | in | IDs of types of Nucleii |
| ~double~ | ~aord_vector[aord_num + 1][type_nucl_num]~ | in | Order of a polynomial coefficients |
| ~double~ | ~bord_vector[bord_num + 1]~ | in | Order of b polynomial coefficients |
| ~double~ | ~cord_vector[cord_num][type_nucl_num]~ | in | Order of c polynomial coefficients |
| ~double~ | ~factor_ee[walk_num]~ | out | Jastrow factor: electron-electron part |
| ~uint64_t~ | ~factor_ee_date~ | out | Jastrow factor: electron-electron part |
| ~double~ | ~factor_en[walk_num]~ | out | Jastrow factor: electron-nucleus part |
| ~uint64_t~ | ~factor_en_date~ | out | Jastrow factor: electron-nucleus part |
| ~double~ | ~factor_een[walk_num]~ | out | Jastrow factor: electron-electron-nucleus part |
| ~uint64_t~ | ~factor_een_date~ | out | Jastrow factor: electron-electron-nucleus part |
| ~double~ | ~factor_ee_deriv_e[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
| ~uint64_t~ | ~factor_ee_deriv_e_date~ | out | Keep track of the date for the derivative |
| ~double~ | ~factor_en_deriv_e[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
| ~uint64_t~ | ~factor_en_deriv_e_date~ | out | Keep track of the date for the en derivative |
| ~double~ | ~factor_een_deriv_e[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
| ~uint64_t~ | ~factor_een_deriv_e_date~ | out | Keep track of the date for the een derivative |
#+NAME: qmckl_jastrow_args
| Variable | Type | In/Out | Description |
|---------------------------+---------------------------------------+--------+-------------------------------------------------------------------|
| ~uninitialized~ | ~int32_t~ | in | Keeps bit set for uninitialized data |
| ~aord_num~ | ~int64_t~ | in | The number of a coeffecients |
| ~bord_num~ | ~int64_t~ | in | The number of b coeffecients |
| ~cord_num~ | ~int64_t~ | in | The number of c coeffecients |
| ~type_nucl_num~ | ~int64_t~ | in | Number of Nucleii types |
| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | IDs of types of Nucleii |
| ~aord_vector~ | ~double[aord_num + 1][type_nucl_num]~ | in | Order of a polynomial coefficients |
| ~bord_vector~ | ~double[bord_num + 1]~ | in | Order of b polynomial coefficients |
| ~cord_vector~ | ~double[cord_num][type_nucl_num]~ | in | Order of c polynomial coefficients |
| ~factor_ee~ | ~double[walk_num]~ | out | Jastrow factor: electron-electron part |
| ~factor_ee_date~ | ~uint64_t~ | out | Jastrow factor: electron-electron part |
| ~factor_en~ | ~double[walk_num]~ | out | Jastrow factor: electron-nucleus part |
| ~factor_en_date~ | ~uint64_t~ | out | Jastrow factor: electron-nucleus part |
| ~factor_een~ | ~double[walk_num]~ | out | Jastrow factor: electron-electron-nucleus part |
| ~factor_een_date~ | ~uint64_t~ | out | Jastrow factor: electron-electron-nucleus part |
| ~factor_ee_deriv_e~ | ~double[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
| ~factor_ee_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the derivative |
| ~factor_en_deriv_e~ | ~double[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
| ~factor_en_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the en derivative |
| ~factor_een_deriv_e~ | ~double[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
| ~factor_een_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the een derivative |
computed data:
|------------+-----------------------------------------------------------------------+---------------------------------------------------------------------------------------------------------|
| ~int64_t~ | ~dim_cord_vect~ | Number of unique C coefficients |
| ~uint64_t~ | ~dim_cord_vect_date~ | Number of unique C coefficients |
| ~double~ | ~asymp_jasb[2]~ | Asymptotic component |
| ~uint64_t~ | ~asymp_jasb_date~ | Asymptotic component |
| ~double~ | ~cord_vect_full[dim_cord_vect][nucl_num]~ | vector of non-zero coefficients |
| ~uint64_t~ | ~cord_vect_full_date~ | Keep track of changes here |
| ~int64_t~ | ~lkpm_combined_index[4][dim_cord_vect]~ | Transform l,k,p, and m into consecutive indices |
| ~uint64_t~ | ~lkpm_combined_index_date~ | Transform l,k,p, and m into consecutive indices |
| ~double~ | ~tmp_c[elec_num][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients |
| ~double~ | ~dtmp_c[elec_num][4][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients |
| ~double~ | ~een_rescaled_e[walk_num][elec_num][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord |
| ~uint64_t~ | ~een_rescaled_e_date~ | Keep track of the date of creation |
| ~double~ | ~een_rescaled_n[walk_num][elec_num][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord |
| ~uint64_t~ | ~een_rescaled_n_date~ | Keep track of the date of creation |
| ~double~ | ~een_rescaled_e_deriv_e[walk_num][elec_num][4][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons |
| ~uint64_t~ | ~een_rescaled_e_deriv_e_date~ | Keep track of the date of creation |
| ~double~ | ~een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons |
| ~uint64_t~ | ~een_rescaled_n_deriv_e_date~ | Keep track of the date of creation |
| Variable | Type | In/Out | Description |
|------------+-----------------------------------------------------------------------+---------------------------------------------------------------------------------------------------------+-------------|
| ~dim_cord_vect~ | ~int64_t~ | Number of unique C coefficients | |
| ~dim_cord_vect_date~ | ~uint64_t~ | Number of unique C coefficients | |
| ~asymp_jasb~ | ~double[2]~ | Asymptotic component | |
| ~asymp_jasb_date~ | ~uint64_t~ | Asymptotic component | |
| ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | vector of non-zero coefficients | |
| ~cord_vect_full_date~ | ~uint64_t~ | Keep track of changes here | |
| ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | Transform l,k,p, and m into consecutive indices | |
| ~lkpm_combined_index_date~ | ~uint64_t~ | Transform l,k,p, and m into consecutive indices | |
| ~tmp_c~ | ~double[elec_num][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients | |
| ~dtmp_c~ | ~double[elec_num][4][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients | |
| ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord | |
| ~een_rescaled_e_date~ | ~uint64_t~ | Keep track of the date of creation | |
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord | |
| ~een_rescaled_n_date~ | ~uint64_t~ | Keep track of the date of creation | |
| ~een_rescaled_e_deriv_e~ | ~double[walk_num][elec_num][4][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons | |
| ~een_rescaled_e_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation | |
| ~een_rescaled_n_deriv_e~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons | |
| ~een_rescaled_n_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation | |
For H2O we have the following data:
@ -1282,11 +1284,13 @@ qmckl_exit_code qmckl_provide_asymp_jasb(qmckl_context context)
:END:
#+NAME: qmckl_asymp_jasb_args
| qmckl_context | context | in | Global state |
| int64_t | bord_num | in | Number of electrons |
| double | bord_vector[bord_num + 1] | in | Number of walkers |
| double | rescale_factor_kappa_ee | in | Electron coordinates |
| double | asymp_jasb[2] | out | Electron-electron distances |
| Variable | Type | In/Out | Description |
|---------------------------+----------------------+--------+-----------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~bord_num~ | ~int64_t~ | in | Number of electrons |
| ~bord_vector~ | ~double[bord_num+1]~ | in | Number of walkers |
| ~rescale_factor_kappa_ee~ | ~double~ | in | Electron coordinates |
| ~asymp_jasb~ | ~double[2]~ | out | Electron-electron distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_asymp_jasb_f(context, bord_num, bord_vector, rescale_factor_kappa_ee, asymp_jasb) &
@ -1544,15 +1548,17 @@ qmckl_exit_code qmckl_provide_factor_ee(qmckl_context context)
:END:
#+NAME: qmckl_factor_ee_args
| qmckl_context | context | in | Global state |
| int64_t | walk_num | in | Number of walkers |
| int64_t | elec_num | in | Number of electrons |
| int64_t | up_num | in | Number of alpha electrons |
| int64_t | bord_num | in | Number of coefficients |
| double | bord_vector[bord_num + 1] | in | List of coefficients |
| double | ee_distance_rescaled[walk_num][elec_num][elec_num] | in | Electron-electron distances |
| double | asymp_jasb[2] | in | Electron-electron distances |
| double | factor_ee[walk_num] | out | Electron-electron distances |
| Variable | Type | In/Out | Description |
|------------------------+----------------------------------------+--------+-----------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~up_num~ | ~int64_t~ | in | Number of alpha electrons |
| ~bord_num~ | ~int64_t~ | in | Number of coefficients |
| ~bord_vector~ | ~double[bord_num+1]~ | in | List of coefficients |
| ~ee_distance_rescaled~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances |
| ~asymp_jasb~ | ~double[2]~ | in | Electron-electron distances |
| ~factor_ee~ | ~double[walk_num]~ | out | Electron-electron distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_ee_f(context, walk_num, elec_num, up_num, bord_num, &
@ -1848,16 +1854,18 @@ qmckl_exit_code qmckl_provide_factor_ee_deriv_e(qmckl_context context)
:END:
#+NAME: qmckl_factor_ee_deriv_e_args
| qmckl_context | context | in | Global state |
| int64_t | walk_num | in | Number of walkers |
| int64_t | elec_num | in | Number of electrons |
| int64_t | up_num | in | Number of alpha electrons |
| int64_t | bord_num | in | Number of coefficients |
| double | bord_vector[bord_num + 1] | in | List of coefficients |
| double | ee_distance_rescaled[walk_num][elec_num][elec_num] | in | Electron-electron distances |
| double | ee_distance_rescaled_deriv_e[walk_num][4][elec_num][elec_num] | in | Electron-electron distances |
| double | asymp_jasb[2] | in | Electron-electron distances |
| double | factor_ee_deriv_e[walk_num][4][elec_num] | out | Electron-electron distances |
| Variable | Type | In/Out | Description |
|--------------------------------+-------------------------------------------+--------+-----------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~up_num~ | ~int64_t~ | in | Number of alpha electrons |
| ~bord_num~ | ~int64_t~ | in | Number of coefficients |
| ~bord_vector~ | ~double[bord_num+1]~ | in | List of coefficients |
| ~ee_distance_rescaled~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances |
| ~ee_distance_rescaled_deriv_e~ | ~double[walk_num][4][elec_num][elec_num]~ | in | Electron-electron distances |
| ~asymp_jasb~ | ~double[2]~ | in | Electron-electron distances |
| ~factor_ee_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-electron distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_ee_deriv_e_f(context, walk_num, elec_num, up_num, bord_num, &
@ -2254,16 +2262,18 @@ qmckl_exit_code qmckl_provide_factor_en(qmckl_context context)
:END:
#+NAME: qmckl_factor_en_args
| qmckl_context | context | in | Global state |
| int64_t | walk_num | in | Number of walkers |
| int64_t | elec_num | in | Number of electrons |
| int64_t | nucl_num | in | Number of nucleii |
| int64_t | type_nucl_num | in | Number of unique nuclei |
| int64_t | type_nucl_vector[nucl_num] | in | IDs of unique nucleii |
| int64_t | aord_num | in | Number of coefficients |
| double | aord_vector[aord_num + 1][type_nucl_num] | in | List of coefficients |
| double | en_distance_rescaled[walk_num][nucl_num][elec_num] | in | Electron-nucleus distances |
| double | factor_en[walk_num] | out | Electron-nucleus jastrow |
| Variable | Type | In/Out | Description |
|------------------------+----------------------------------------+--------+----------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
| ~type_nucl_num~ | ~int64_t~ | in | Number of unique nuclei |
| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | IDs of unique nucleii |
| ~aord_num~ | ~int64_t~ | in | Number of coefficients |
| ~aord_vector~ | ~double[aord_num+1][type_nucl_num]~ | in | List of coefficients |
| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | in | Electron-nucleus distances |
| ~factor_en~ | ~double[walk_num]~ | out | Electron-nucleus jastrow |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_en_f(context, walk_num, elec_num, nucl_num, type_nucl_num, &
@ -2549,17 +2559,19 @@ qmckl_exit_code qmckl_provide_factor_en_deriv_e(qmckl_context context)
:END:
#+NAME: qmckl_factor_en_deriv_e_args
| qmckl_context | context | in | Global state |
| int64_t | walk_num | in | Number of walkers |
| int64_t | elec_num | in | Number of electrons |
| int64_t | nucl_num | in | Number of nucleii |
| int64_t | type_nucl_num | in | Number of unique nuclei |
| int64_t | type_nucl_vector[nucl_num] | in | IDs of unique nucleii |
| int64_t | aord_num | in | Number of coefficients |
| double | aord_vector[aord_num + 1][type_nucl_num] | in | List of coefficients |
| double | en_distance_rescaled[walk_num][nucl_num][elec_num] | in | Electron-nucleus distances |
| double | en_distance_rescaled_deriv_e[walk_num][4][nucl_num][elec_num] | in | Electron-nucleus distance derivatives |
| double | factor_en_deriv_e[walk_num][4][elec_num] | out | Electron-nucleus jastrow |
| Variable | Type | In/Out | Description |
|--------------------------------+-------------------------------------------+--------+---------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
| ~type_nucl_num~ | ~int64_t~ | in | Number of unique nuclei |
| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | IDs of unique nucleii |
| ~aord_num~ | ~int64_t~ | in | Number of coefficients |
| ~aord_vector~ | ~double[aord_num+1][type_nucl_num]~ | in | List of coefficients |
| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | in | Electron-nucleus distances |
| ~en_distance_rescaled_deriv_e~ | ~double[walk_num][4][nucl_num][elec_num]~ | in | Electron-nucleus distance derivatives |
| ~factor_en_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-nucleus jastrow |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_en_deriv_e_f(context, walk_num, elec_num, nucl_num, type_nucl_num, &
@ -2949,13 +2961,15 @@ qmckl_exit_code qmckl_provide_een_rescaled_e(qmckl_context context)
:END:
#+NAME: qmckl_factor_een_rescaled_e_args
| qmckl_context | context | in | Global state |
| int64_t | walk_num | in | Number of walkers |
| int64_t | elec_num | in | Number of electrons |
| int64_t | cord_num | in | Order of polynomials |
| double | rescale_factor_kappa_ee | in | Factor to rescale ee distances |
| double | ee_distance[walk_num][elec_num][elec_num] | in | Electron-electron distances |
| double | een_rescaled_e[walk_num][elec_num][elec_num][0:cord_num] | out | Electron-electron rescaled distances |
| Variable | Type | In/Out | Description |
|---------------------------+----------------------------------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances |
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances |
| ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | out | Electron-electron rescaled distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_een_rescaled_e_f(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, &
@ -3269,15 +3283,17 @@ qmckl_exit_code qmckl_provide_een_rescaled_e_deriv_e(qmckl_context context)
:END:
#+NAME: qmckl_factor_een_rescaled_e_deriv_e_args
| qmckl_context | context | in | Global state |
| int64_t | walk_num | in | Number of walkers |
| int64_t | elec_num | in | Number of electrons |
| int64_t | cord_num | in | Order of polynomials |
| double | rescale_factor_kappa_ee | in | Factor to rescale ee distances |
| double | coord_new[walk_num][3][elec_num] | in | Electron coordinates |
| double | ee_distance[walk_num][elec_num][elec_num] | in | Electron-electron distances |
| double | een_rescaled_e[walk_num][elec_num][elec_num][0:cord_num] | in | Electron-electron distances |
| double | een_rescaled_e_deriv_e[walk_num][elec_num][4][elec_num][0:cord_num] | out | Electron-electron rescaled distances |
| Variable | Type | In/Out | Description |
|---------------------------+-------------------------------------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances |
| ~coord_new~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances |
| ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | in | Electron-electron distances |
| ~een_rescaled_e_deriv_e~ | ~double[walk_num][elec_num][4][elec_num][0:cord_num]~ | out | Electron-electron rescaled distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_een_rescaled_e_deriv_e_f(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, &
@ -3626,14 +3642,16 @@ qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context)
:END:
#+NAME: qmckl_factor_een_rescaled_n_args
| qmckl_context | context | in | Global state |
| int64_t | walk_num | in | Number of walkers |
| int64_t | elec_num | in | Number of electrons |
| int64_t | nucl_num | in | Number of atoms |
| int64_t | cord_num | in | Order of polynomials |
| double | rescale_factor_kappa_en | in | Factor to rescale ee distances |
| double | en_distance[walk_num][elec_num][nucl_num] | in | Electron-nucleus distances |
| double | een_rescaled_n[walk_num][elec_num][nucl_num][0:cord_num] | out | Electron-nucleus rescaled distances |
| Variable | Type | In/Out | Description |
|---------------------------+----------------------------------------------------+--------+-------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of atoms |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~rescale_factor_kappa_en~ | ~double~ | in | Factor to rescale ee distances |
| ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances |
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | out | Electron-nucleus rescaled distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_een_rescaled_n_f(context, walk_num, elec_num, nucl_num, cord_num, rescale_factor_kappa_en, &
@ -3930,17 +3948,19 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_deriv_e(qmckl_context context)
:END:
#+NAME: qmckl_compute_factor_een_rescaled_n_deriv_e_args
| qmckl_context | context | in | Global state |
| int64_t | walk_num | in | Number of walkers |
| int64_t | elec_num | in | Number of electrons |
| int64_t | nucl_num | in | Number of atoms |
| int64_t | cord_num | in | Order of polynomials |
| double | rescale_factor_kappa_en | in | Factor to rescale ee distances |
| double | coord_new[walk_num][3][elec_num] | in | Electron coordinates |
| double | coord[3][nucl_num] | in | Nuclear coordinates |
| double | en_distance[walk_num][elec_num][nucl_num] | in | Electron-nucleus distances |
| double | een_rescaled_n[walk_num][elec_num][nucl_num][0:cord_num] | in | Electron-nucleus distances |
| double | een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][0:cord_num] | out | Electron-nucleus rescaled distances |
| Variable | Type | In/Out | Description |
|---------------------------+-------------------------------------------------------+--------+-------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of atoms |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~rescale_factor_kappa_en~ | ~double~ | in | Factor to rescale ee distances |
| ~coord_new~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates |
| ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances |
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus distances |
| ~een_rescaled_n_deriv_e~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | out | Electron-nucleus rescaled distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f(context, walk_num, elec_num, nucl_num, &
@ -4409,9 +4429,11 @@ qmckl_exit_code qmckl_provide_lkpm_combined_index(qmckl_context context)
:END:
#+NAME: qmckl_factor_dim_cord_vect_args
| qmckl_context | context | in | Global state |
| int64_t | cord_num | in | Order of polynomials |
| int64_t | dim_cord_vect | out | dimension of cord_vect_full table |
| Variable | Type | In/Out | Description |
|-----------------+-----------------+--------+-----------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~dim_cord_vect~ | ~int64_t~ | out | dimension of cord_vect_full table |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_dim_cord_vect_f(context, cord_num, dim_cord_vect) &
@ -4496,14 +4518,16 @@ end function qmckl_compute_dim_cord_vect_f
:END:
#+NAME: qmckl_factor_cord_vect_full_args
| qmckl_context | context | in | Global state |
| int64_t | nucl_num | in | Number of atoms |
| int64_t | dim_cord_vect | in | dimension of cord full table |
| int64_t | type_nucl_num | in | dimension of cord full table |
| int64_t | type_nucl_vector[nucl_num] | in | dimension of cord full table |
| double | cord_vector[dim_cord_vect][type_nucl_num] | in | dimension of cord full table |
| double | cord_vect_full[dim_cord_vect][nucl_num] | out | Full list of coefficients |
| Variable | Type | In/Out | Description |
|--------------------+----------------------------------------+--------+------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~nucl_num~ | ~int64_t~ | in | Number of atoms |
| ~dim_cord_vect~ | ~int64_t~ | in | dimension of cord full table |
| ~type_nucl_num~ | ~int64_t~ | in | dimension of cord full table |
| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | dimension of cord full table |
| ~cord_vector~ | ~double[dim_cord_vect][type_nucl_num]~ | in | dimension of cord full table |
| ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | out | Full list of coefficients |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_cord_vect_full_f(context, nucl_num, dim_cord_vect, type_nucl_num, &
type_nucl_vector, cord_vector, cord_vect_full) &
@ -4599,10 +4623,12 @@ end function qmckl_compute_cord_vect_full_f
:END:
#+NAME: qmckl_factor_lkpm_combined_index_args
| qmckl_context | context | in | Global state |
| int64_t | cord_num | in | Order of polynomials |
| int64_t | dim_cord_vect | in | dimension of cord full table |
| int64_t | lpkm_combined_index[4][dim_cord_vect] | out | Full list of combined indices |
| Variable | Type | In/Out | Description |
|-----------------------+-----------------------------+--------+-------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~dim_cord_vect~ | ~int64_t~ | in | dimension of cord full table |
| ~lpkm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | out | Full list of combined indices |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_lkpm_combined_index_f(context, cord_num, dim_cord_vect, &
@ -4887,18 +4913,20 @@ qmckl_exit_code qmckl_provide_factor_een(qmckl_context context)
:END:
#+NAME: qmckl_factor_een_args
| qmckl_context | context | in | Global state |
| int64_t | walk_num | in | Number of walkers |
| int64_t | elec_num | in | Number of electrons |
| int64_t | nucl_num | in | Number of nucleii |
| int64_t | cord_num | in | order of polynomials |
| int64_t | dim_cord_vect | in | dimension of full coefficient vector |
| double | cord_vect_full[dim_cord_vect][nucl_num] | in | full coefficient vector |
| int64_t | lkpm_combined_index[4][dim_cord_vect] | in | combined indices |
| double | een_rescaled_e[walk_num][elec_num][elec_num][0:cord_num] | in | Electron-nucleus rescaled |
| double | een_rescaled_n[walk_num][elec_num][nucl_num][0:cord_num] | in | Electron-nucleus rescaled factor |
| double | factor_een[walk_num] | out | Electron-nucleus jastrow |
| Variable | Type | In/Out | Description |
|-----------------------+----------------------------------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
| ~cord_num~ | ~int64_t~ | in | order of polynomials |
| ~dim_cord_vect~ | ~int64_t~ | in | dimension of full coefficient vector |
| ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | in | full coefficient vector |
| ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | in | combined indices |
| ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | in | Electron-nucleus rescaled |
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor |
| ~factor_een~ | ~double[walk_num]~ | out | Electron-nucleus jastrow |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_een_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, &
cord_vect_full, lkpm_combined_index, &
@ -5218,19 +5246,21 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context)
:END:
#+NAME: qmckl_factor_een_deriv_e_args
| qmckl_context | context | in | Global state |
| int64_t | walk_num | in | Number of walkers |
| int64_t | elec_num | in | Number of electrons |
| int64_t | nucl_num | in | Number of nucleii |
| int64_t | cord_num | in | order of polynomials |
| int64_t | dim_cord_vect | in | dimension of full coefficient vector |
| double | cord_vect_full[dim_cord_vect][nucl_num] | in | full coefficient vector |
| int64_t | lkpm_combined_index[4][dim_cord_vect] | in | combined indices |
| double | een_rescaled_e[walk_num][elec_num][elec_num][0:cord_num] | in | Electron-nucleus rescaled |
| double | een_rescaled_n[walk_num][elec_num][nucl_num][0:cord_num] | in | Electron-nucleus rescaled factor |
| double | een_rescaled_e_deriv_e[walk_num][elec_num][4][elec_num][0:cord_num] | in | Electron-nucleus rescaled |
| double | een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][0:cord_num] | in | Electron-nucleus rescaled factor |
| double | factor_een_deriv_e[walk_num][4][elec_num] | out | Electron-nucleus jastrow |
| Variable | Type | In/Out | Description |
|--------------------------+-------------------------------------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
| ~cord_num~ | ~int64_t~ | in | order of polynomials |
| ~dim_cord_vect~ | ~int64_t~ | in | dimension of full coefficient vector |
| ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | in | full coefficient vector |
| ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | in | combined indices |
| ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | in | Electron-nucleus rescaled |
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor |
| ~een_rescaled_e_deriv_e~ | ~double[walk_num][elec_num][4][elec_num][0:cord_num]~ | in | Electron-nucleus rescaled |
| ~een_rescaled_n_deriv_e~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor |
| ~factor_een_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-nucleus jastrow |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_een_deriv_e_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, &

23
org/qmckl_local_energy.org
View File

@ -625,45 +625,45 @@ rc = qmckl_set_ao_basis_prim_num (context, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index);
rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index, nucl_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num);
rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num, nucl_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom);
rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_factor (context, shell_factor);
rc = qmckl_set_ao_basis_shell_factor (context, shell_factor, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num);
rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index);
rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_exponent (context, exponent);
rc = qmckl_set_ao_basis_exponent (context, exponent, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_coefficient (context, coefficient);
rc = qmckl_set_ao_basis_coefficient (context, coefficient, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_prim_factor (context, prim_factor);
rc = qmckl_set_ao_basis_prim_factor (context, prim_factor, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_ao_basis_ao_num(context, chbrclf_ao_num);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_ao_basis_ao_factor (context, ao_factor);
rc = qmckl_set_ao_basis_ao_factor (context, ao_factor, chbrclf_ao_num);
assert(rc == QMCKL_SUCCESS);
assert(qmckl_ao_basis_provided(context));
@ -671,7 +671,8 @@ assert(qmckl_ao_basis_provided(context));
double ao_vgl[5][walk_num][elec_num][chbrclf_ao_num];
rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0]));
rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0][0]),
(int64_t) 5*walk_num*elec_num*chbrclf_ao_num);
assert (rc == QMCKL_SUCCESS);
/* Set up MO data */

23
org/qmckl_mo.org
View File

@ -761,45 +761,45 @@ rc = qmckl_set_ao_basis_prim_num (context, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index);
rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index, nucl_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num);
rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num, nucl_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom);
rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_factor (context, shell_factor);
rc = qmckl_set_ao_basis_shell_factor (context, shell_factor, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num);
rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index);
rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_exponent (context, exponent);
rc = qmckl_set_ao_basis_exponent (context, exponent, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_coefficient (context, coefficient);
rc = qmckl_set_ao_basis_coefficient (context, coefficient, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_prim_factor (context, prim_factor);
rc = qmckl_set_ao_basis_prim_factor (context, prim_factor, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_ao_basis_ao_num(context, chbrclf_ao_num);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_ao_basis_ao_factor (context, ao_factor);
rc = qmckl_set_ao_basis_ao_factor (context, ao_factor, chbrclf_ao_num);
assert(rc == QMCKL_SUCCESS);
assert(qmckl_ao_basis_provided(context));
@ -807,7 +807,8 @@ assert(qmckl_ao_basis_provided(context));
double ao_vgl[5][walk_num][elec_num][chbrclf_ao_num];
rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0]));
rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0][0]),
(int64_t) 5*walk_num*elec_num*chbrclf_ao_num);
assert (rc == QMCKL_SUCCESS);
/* Set up MO data */

1
org/table_of_contents
View File

@ -11,7 +11,6 @@ qmckl_local_energy.org
qmckl_memory.org
qmckl_mo.org
qmckl_numprec.org
qmckl_distance.org
qmckl_nucleus.org
qmckl_sherman_morrison_woodbury.org
qmckl_utils.org

2
tools/lib.org
View File

@ -59,8 +59,6 @@ ctypeid_d = { '' : ''
, 'qmckl_exit_code' : 'integer(c_int32_t)'
, 'integer' : 'integer(c_int32_t)'
, 'integer*8' : 'integer(c_int64_t)'
, 'integer' : 'integer(c_uint32_t)'
, 'integer*8' : 'integer(c_uint64_t)'
, 'real' : 'real(c_float)'
, 'real*8' : 'real(c_double)'
, 'character' : 'character(c_char)'