From eec6e7cd2c6033d99e489a8ddddfdac3c65a3fde Mon Sep 17 00:00:00 2001 From: q-posev <45995097+q-posev@users.noreply.github.com> Date: Thu, 23 Dec 2021 17:50:04 +0000 Subject: [PATCH] =?UTF-8?q?Deploying=20to=20gh-pages=20from=20@=20TREX-CoE?= =?UTF-8?q?/trexio@0a8aa638f6d6e9d1f8371a3899a8e3958e9fcea2=20=F0=9F=9A=80?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- README.html | 4 +- examples.html | 82 ++++----- index.html | 4 +- templator_front.html | 413 +++++++++++++++++++++---------------------- templator_hdf5.html | 64 +++---- templator_text.html | 89 +++++----- trex.html | 116 ++++++------ 7 files changed, 387 insertions(+), 385 deletions(-) diff --git a/README.html b/README.html index ec4d96b..ec7e1d2 100644 --- a/README.html +++ b/README.html @@ -3,7 +3,7 @@ "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
- + @@ -347,7 +347,7 @@ and bug reports should be submitted at diff --git a/examples.html b/examples.html index 392d86d..739f74f 100644 --- a/examples.html +++ b/examples.html @@ -3,7 +3,7 @@ "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> - + -program print_energy @@ -413,8 +413,8 @@ One needs to read from the TREXIO file:
integer :: i, j, k, l, m @@ -429,8 +429,8 @@ One needs to read from the TREXIO file:
call getarg(1, filename) @@ -446,8 +446,8 @@ f = trexio_open (filename, 'r', TREXIO_HDF5
rc = trexio_read_nucleus_repulsion(f, E_nn)
@@ -461,8 +461,8 @@ f = trexio_open (filename, 'r', TREXIO_HDF5
rc = trexio_read_mo_num(f, n)
@@ -476,8 +476,8 @@ f = trexio_open (filename, 'r', TREXIO_HDF5
allocate( D(n,n), h0(n,n) )
@@ -489,8 +489,8 @@ W(:,:,:,:) = 0.d0
rc = trexio_has_mo_1e_int_core_hamiltonian(f) @@ -522,8 +522,8 @@ rc = trexio_read_rdm_1e(f, D)
Reading is done with OpenMP. Each thread reads its own buffer, and @@ -539,8 +539,8 @@ to be protected in the critical section when modified.
rc = trexio_has_mo_2e_int_eri(f) @@ -589,8 +589,8 @@ icount = BUFSIZE
rc = trexio_has_rdm_2e(f) @@ -634,8 +634,8 @@ icount = bufsize
As \((n,m)\) 2D arrays are stored in memory as \((\n times m)\) 1D @@ -669,8 +669,8 @@ E = E + E_nn
deallocate( D, h0, G, W )
@@ -685,7 +685,7 @@ E = E + E_nn
-B -
-stdint.h
Memory allocation of structures can be facilitated by using the @@ -516,8 +513,8 @@ The maximum string size for the filenames is 4096 characters.
All calls to TREXIO are thread-safe. @@ -525,10 +522,10 @@ TREXIO front end is modular, which simplifies implementation of new back ends.
For example, consider H2 with the following basis set (in GAMESS @@ -1032,8 +1032,8 @@ prim_factor =
Going from the atomic basis set to AOs implies a systematic @@ -1081,13 +1081,13 @@ shell, as in the GAMESS convention where
In such a case, one should set the normalization of the shell (in -the Basis set section) to \(\mathcal{N}_{z^2}\), which is the +the Basis set section) to \(\mathcal{N}_{z^2}\), which is the normalization factor of the atomic orbitals in spherical coordinates. The normalization factor of the \(xy\) function which should be introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
-