qmckl_exit_code
@@ -1191,8 +1191,8 @@ Converts a matrix to a double*.
-
-
1.7 Tests
+
+
1.7 Tests
{
@@ -1230,12 +1230,12 @@ Converts a matrix to a double*.
-
-
2 Matrix operations
+
+
2 Matrix operations
-
-
2.1 qmckl_dgemm
+
+
2.1 qmckl_dgemm
Matrix multiplication:
@@ -1247,7 +1247,7 @@ Matrix multiplication:
\]
-
+
@@ -1467,8 +1467,8 @@ Requirements:
-
-
2.2 qmckl_matmul
+
+
2.2 qmckl_matmul
Matrix multiplication:
@@ -1480,7 +1480,7 @@ Matrix multiplication:
\]
-
+
@@ -1713,8 +1713,8 @@ Matrix multiplication:
-
-
2.3 qmckl_adjugate
+
+
2.3 qmckl_adjugate
Given a matrix \(\mathbf{A}\), the adjugate matrix
@@ -1732,7 +1732,7 @@ of \(\mathbf{A}\).
See also: https://en.wikipedia.org/wiki/Adjugate_matrix
-
+
@@ -1985,8 +1985,8 @@ determinant with the inverse:
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-
2.4 qmckl_transpose
+
+
2.4 qmckl_transpose
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
@@ -2086,8 +2086,8 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
-
-
2.4.1 Test
+
+
2.4.1 Test
{
@@ -2121,7 +2121,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
Author: TREX CoE
-
Created: 2022-02-11 Fri 14:38
+
Created: 2022-02-11 Fri 15:00
Validate
diff --git a/qmckl_context.html b/qmckl_context.html
index 7d3e4c6..6238d6f 100644
--- a/qmckl_context.html
+++ b/qmckl_context.html
@@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
-
+
Context
@@ -311,21 +311,21 @@ for the JavaScript code in this tag.
Table of Contents
-
-
1 Context handling
+
+
1 Context handling
The context variable is a handle for the state of the library,
@@ -338,7 +338,7 @@ A value of QMCKL_NULL_CONTEXT for the context is equivalent to a
-
typedef int64_t qmckl_context ;
+typedef int64_t qmckl_context ;
#define QMCKL_NULL_CONTEXT (qmckl_context) 0
@@ -356,8 +356,8 @@ and
ctx is a
qmckl_context_struct* pointer.
-
-
1.1 Data structure
+
-
-
1.2 Creation
+
+
1.2 Creation
To create a new context, qmckl_context_create() should be used.
@@ -511,8 +511,8 @@ To create a new context, qmckl_context_create() should be used.
-
-
1.3 Locking
+
+
1.3 Locking
For thread safety, the context may be locked/unlocked. The lock is
@@ -557,8 +557,8 @@ number of times the thread has locked it is saved in the
-
-
1.4 TODO Copy
+
+
1.4 TODO Copy
qmckl_context_copy makes a deep copy of a context. It returns
@@ -606,8 +606,8 @@ number of times the thread has locked it is saved in the
-
-
1.5 Destroy
+
+
1.5 Destroy
The context is destroyed with qmckl_context_destroy, leaving the ancestors untouched.
@@ -661,7 +661,7 @@ It frees the context, and returns the previous context.
Author: TREX CoE
-
Created: 2022-02-11 Fri 14:38
+
Created: 2022-02-11 Fri 15:00
Validate
diff --git a/qmckl_determinant.html b/qmckl_determinant.html
index 3fdbe56..04136d5 100644
--- a/qmckl_determinant.html
+++ b/qmckl_determinant.html
@@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
-
+
Slater Determinant
@@ -311,32 +311,32 @@ for the JavaScript code in this tag.
Table of Contents
-
-
1 Context
+
+
1 Context
The following arrays are stored in the context:
@@ -528,8 +528,8 @@ Computed data:
-
-
1.1 Data structure
+
+
1.1 Data structure
typedef struct qmckl_determinant_struct {
@@ -598,8 +598,8 @@ this mechanism.
-
-
1.2 Access functions
+
+
1.2 Access functions
When all the data for the slater determinants have been provided, the following
@@ -613,8 +613,8 @@ function returns true.
-
-
1.3 Initialization functions
+
+
1.3 Initialization functions
To set the basis set, all the following functions need to be
@@ -638,24 +638,24 @@ computed to accelerate the calculations.
-
-
1.4 Fortran Interfaces
+
+
1.4 Fortran Interfaces
-
-
-
2 Computation
+
+
2 Computation
-
-
2.1 Determinant matrix
+
+
2.1 Determinant matrix
-
-
2.1.1 Get
+
+
2.1.1 Get
qmckl_exit_code qmckl_get_det_vgl_alpha(qmckl_context context, double* const det_vgl_alpha);
@@ -665,14 +665,14 @@ computed to accelerate the calculations.
-
-
2.1.2 Provide
+
+
2.1.2 Provide
-
-
2.1.3 Compute alpha
+
+
2.1.3 Compute alpha
-
+
@@ -846,10 +846,10 @@ computed to accelerate the calculations.
-
-
2.1.4 Compute beta
+
+
2.1.4 Compute beta
-
+
@@ -1023,18 +1023,18 @@ computed to accelerate the calculations.
-
-
2.1.5 Test
+
+
2.1.5 Test
-
2.2 Inverse of Determinant matrix
+
+
2.2 Inverse of Determinant matrix
-
-
2.2.1 Get
+
+
2.2.1 Get
qmckl_exit_code qmckl_get_det_inv_matrix_alpha(qmckl_context context, double* const det_inv_matrix_alpha);
@@ -1048,14 +1048,14 @@ computed to accelerate the calculations.
-
-
2.2.2 Provide
+
+
2.2.2 Provide
-
-
2.2.3 Compute alpha
+
+
2.2.3 Compute alpha
-
+
@@ -1217,10 +1217,10 @@ computed to accelerate the calculations.
-
-
2.2.4 Compute beta
+
+
2.2.4 Compute beta
-
+
@@ -1387,7 +1387,7 @@ computed to accelerate the calculations.
Author: TREX CoE
-
Created: 2022-02-11 Fri 14:38
+
Created: 2022-02-11 Fri 14:59
Validate
diff --git a/qmckl_distance.html b/qmckl_distance.html
index 7f2fc68..632f777 100644
--- a/qmckl_distance.html
+++ b/qmckl_distance.html
@@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
-
+
Inter-particle distances
@@ -333,54 +333,54 @@ for the JavaScript code in this tag.
Table of Contents
-
-
1 Squared distance
+
+
1 Squared distance
-
-
1.1 qmckl_distance_sq
+
+
1.1 qmckl_distance_sq
qmckl_distance_sq computes the matrix of the squared distances
@@ -393,7 +393,7 @@ between all pairs of points in two sets, one point within each set:
\]
-
+
@@ -659,8 +659,8 @@ Requirements:
-
-
1.1.1 Performance
+
+
1.1.1 Performance
This function is more efficient when A and B are
@@ -670,12 +670,12 @@ transposed.
-
2 Distance
+
+
2 Distance
-
-
2.1 qmckl_distance
+
+
2.1 qmckl_distance
qmckl_distance computes the matrix of the distances between all
@@ -693,7 +693,7 @@ If the input array is normal ('N'), the xyz coordinates are in
the leading dimension: [n][3] in C and (3,n) in Fortran.
-
+
@@ -794,8 +794,8 @@ the leading dimension: [n][3] in C and (3,n) in Fortra
-
-
2.1.1 Requirements
+
+
2.1.1 Requirements
context is not QMCKL_NULL_CONTEXT[n][3] in C and (3,n) in Fortra
-
-
2.1.2 C header
+
+
2.1.2 C header
qmckl_exit_code qmckl_distance (
@@ -834,8 +834,8 @@ the leading dimension: [n][3] in C and (3,n) in Fortra
-
-
2.1.3 Source
+
+
2.1.3 Source
integer function qmckl_distance_f(context, transa, transb, m, n, &
@@ -1002,8 +1002,8 @@ the leading dimension: [n][3] in C and (3,n) in Fortra
-
-
2.1.4 Performance
+
+
2.1.4 Performance
This function is more efficient when A and B are transposed.
@@ -1013,12 +1013,12 @@ This function is more efficient when A and B are trans
-
-
3 Rescaled Distance
+
+
3 Rescaled Distance
-
-
3.1 qmckl_distance_rescaled
+
+
3.1 qmckl_distance_rescaled
qmckl_distance_rescaled computes the matrix of the rescaled distances between all
@@ -1036,7 +1036,7 @@ If the input array is normal ('N'), the xyz coordinates are in
the leading dimension: [n][3] in C and (3,n) in Fortran.
-
+
@@ -1144,8 +1144,8 @@ the leading dimension: [n][3] in C and (3,n) in Fortra
-
-
3.1.1 Requirements
+
+
3.1.1 Requirements
context is not QMCKL_NULL_CONTEXT[n][3] in C and (3,n) in Fortra
-
-
3.1.2 C header
+
+
3.1.2 C header
qmckl_exit_code qmckl_distance_rescaled (
@@ -1185,8 +1185,8 @@ the leading dimension: [n][3] in C and (3,n) in Fortra
-
-
3.1.3 Source
+
+
3.1.3 Source
integer function qmckl_distance_rescaled_f(context, transa, transb, m, n, &
@@ -1356,8 +1356,8 @@ the leading dimension: [n][3] in C and (3,n) in Fortra
-
-
3.1.4 Performance
+
+
3.1.4 Performance
This function is more efficient when A and B are transposed.
@@ -1366,12 +1366,12 @@ This function is more efficient when A and B are trans
-
-
4 Rescaled Distance Derivatives
+
+
4 Rescaled Distance Derivatives
-
-
4.1 qmckl_distance_rescaled_deriv_e
+
+
4.1 qmckl_distance_rescaled_deriv_e
qmckl_distance_rescaled_deriv_e computes the matrix of the gradient and laplacian of the
@@ -1438,7 +1438,7 @@ If the input array is normal ('N'), the xyz coordinates are in
the leading dimension: [n][3] in C and (3,n) in Fortran.
-
+
@@ -1776,7 +1776,7 @@ This function is more efficient when A and B are trans
Author: TREX CoE
-
Created: 2022-02-11 Fri 14:38
+
Created: 2022-02-11 Fri 15:00
Validate
diff --git a/qmckl_electron.html b/qmckl_electron.html
index e02ed9b..473855b 100644
--- a/qmckl_electron.html
+++ b/qmckl_electron.html
@@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
-
+
Electrons
@@ -333,88 +333,88 @@ for the JavaScript code in this tag.
Table of Contents
-
-
1 Context
+
+
1 Context
The following data stored in the context:
@@ -627,8 +627,8 @@ Computed data:
-
-
1.1 Data structure
+
+
1.1 Data structure
typedef struct qmckl_electron_struct {
@@ -707,8 +707,8 @@ this mechanism.
-
-
1.2 Access functions
+
+
1.2 Access functions
Access functions return QMCKL_SUCCESS when the data has been
@@ -720,12 +720,12 @@ contains the requested data. Otherwise, this variable is untouched.
-
-
1.2.1 Number of electrons
+
+
1.2.1 Number of electrons
-
-
1.2.2 Number of walkers
+
+
1.2.2 Number of walkers
A walker is a set of electron coordinates that are arguments of
@@ -734,12 +734,12 @@ the wave function. walk_num is the number of walkers.
-
-
1.2.3 Scaling factors Kappa
+
+
1.2.3 Scaling factors Kappa
-
-
1.2.4 Electron coordinates
+
+
1.2.4 Electron coordinates
Returns the current electron coordinates. The pointer is assumed
@@ -789,8 +789,8 @@ returning the current points.
-
-
1.3 Initialization functions
+
+
1.3 Initialization functions
To set the data relative to the electrons in the context, the
@@ -884,8 +884,8 @@ in the context.
-
-
1.4 Test
+
+
1.4 Test
/* Reference input data */
@@ -992,8 +992,8 @@ rc = qmckl_get_electron_coord (context, 'N'
-
-
2 Computation
+
+
2 Computation
The computed data is stored in the context so that it can be reused
@@ -1006,12 +1006,12 @@ current date is stored.
-
-
2.1 Electron-electron distances
+
+
2.1 Electron-electron distances
-
-
2.1.1 Get
+
+
2.1.1 Get
qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* const distance);
@@ -1020,10 +1020,10 @@ current date is stored.
-
-
2.1.2 Compute
+
+
2.1.2 Compute
-
+
@@ -1128,8 +1128,8 @@ current date is stored.
-
-
2.1.3 Test
+
+
2.1.3 Test
assert(qmckl_electron_provided(context));
@@ -1163,8 +1163,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
-
-
2.2 Electron-electron rescaled distances
+
+
2.2 Electron-electron rescaled distances
ee_distance_rescaled stores the matrix of the rescaled distances between all
@@ -1182,8 +1182,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
-
-
2.2.1 Get
+
+
2.2.1 Get
qmckl_exit_code qmckl_get_electron_ee_distance_rescaled(qmckl_context context, double* const distance_rescaled);
@@ -1192,10 +1192,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
-
-
2.2.2 Compute
+
+
2.2.2 Compute
-
+
@@ -1308,8 +1308,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
-
-
2.2.3 Test
+
+
2.2.3 Test
assert(qmckl_electron_provided(context));
@@ -1343,8 +1343,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
-
-
2.3 Electron-electron rescaled distance gradients and laplacian with respect to electron coords
+
+
2.3 Electron-electron rescaled distance gradients and laplacian with respect to electron coords
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
@@ -1356,8 +1356,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
-