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339
LICENSE
Normal file
339
LICENSE
Normal file
@ -0,0 +1,339 @@
|
||||
GNU GENERAL PUBLIC LICENSE
|
||||
Version 2, June 1991
|
||||
|
||||
Copyright (C) 1989, 1991 Free Software Foundation, Inc.,
|
||||
51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
|
||||
Everyone is permitted to copy and distribute verbatim copies
|
||||
of this license document, but changing it is not allowed.
|
||||
|
||||
Preamble
|
||||
|
||||
The licenses for most software are designed to take away your
|
||||
freedom to share and change it. By contrast, the GNU General Public
|
||||
License is intended to guarantee your freedom to share and change free
|
||||
software--to make sure the software is free for all its users. This
|
||||
General Public License applies to most of the Free Software
|
||||
Foundation's software and to any other program whose authors commit to
|
||||
using it. (Some other Free Software Foundation software is covered by
|
||||
the GNU Lesser General Public License instead.) You can apply it to
|
||||
your programs, too.
|
||||
|
||||
When we speak of free software, we are referring to freedom, not
|
||||
price. Our General Public Licenses are designed to make sure that you
|
||||
have the freedom to distribute copies of free software (and charge for
|
||||
this service if you wish), that you receive source code or can get it
|
||||
if you want it, that you can change the software or use pieces of it
|
||||
in new free programs; and that you know you can do these things.
|
||||
|
||||
To protect your rights, we need to make restrictions that forbid
|
||||
anyone to deny you these rights or to ask you to surrender the rights.
|
||||
These restrictions translate to certain responsibilities for you if you
|
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|
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|
||||
For example, if you distribute copies of such a program, whether
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||||
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|
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|
||||
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|
||||
|
||||
We protect your rights with two steps: (1) copyright the software, and
|
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(2) offer you this license which gives you legal permission to copy,
|
||||
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|
||||
Also, for each author's protection and ours, we want to make certain
|
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|
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|
||||
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|
||||
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|
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|
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||||
Finally, any free program is threatened constantly by software
|
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||||
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|
||||
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||||
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||||
The precise terms and conditions for copying, distribution and
|
||||
modification follow.
|
||||
|
||||
GNU GENERAL PUBLIC LICENSE
|
||||
TERMS AND CONDITIONS FOR COPYING, DISTRIBUTION AND MODIFICATION
|
||||
|
||||
0. This License applies to any program or other work which contains
|
||||
a notice placed by the copyright holder saying it may be distributed
|
||||
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|
||||
refers to any such program or work, and a "work based on the Program"
|
||||
means either the Program or any derivative work under copyright law:
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||||
that is to say, a work containing the Program or a portion of it,
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||||
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|
||||
the term "modification".) Each licensee is addressed as "you".
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||||
|
||||
Activities other than copying, distribution and modification are not
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|
||||
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|
||||
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|
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Whether that is true depends on what the Program does.
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1. You may copy and distribute verbatim copies of the Program's
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||||
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|
||||
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|
||||
You may charge a fee for the physical act of transferring a copy, and
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||||
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2. You may modify your copy or copies of the Program or any portion
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||||
distribute such modifications or work under the terms of Section 1
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||||
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||||
a) You must cause the modified files to carry prominent notices
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||||
b) You must cause any work that you distribute or publish, that in
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||||
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||||
|
||||
c) If the modified program normally reads commands interactively
|
||||
when run, you must cause it, when started running for such
|
||||
interactive use in the most ordinary way, to print or display an
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||||
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||||
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|
||||
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||||
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||||
License. (Exception: if the Program itself is interactive but
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||||
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|
||||
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|
||||
|
||||
These requirements apply to the modified work as a whole. If
|
||||
identifiable sections of that work are not derived from the Program,
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||||
and can be reasonably considered independent and separate works in
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|
||||
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|
||||
distribute the same sections as part of a whole which is a work based
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||||
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||||
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|
||||
entire whole, and thus to each and every part regardless of who wrote it.
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||||
|
||||
Thus, it is not the intent of this section to claim rights or contest
|
||||
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|
||||
exercise the right to control the distribution of derivative or
|
||||
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||||
|
||||
In addition, mere aggregation of another work not based on the Program
|
||||
with the Program (or with a work based on the Program) on a volume of
|
||||
a storage or distribution medium does not bring the other work under
|
||||
the scope of this License.
|
||||
|
||||
3. You may copy and distribute the Program (or a work based on it,
|
||||
under Section 2) in object code or executable form under the terms of
|
||||
Sections 1 and 2 above provided that you also do one of the following:
|
||||
|
||||
a) Accompany it with the complete corresponding machine-readable
|
||||
source code, which must be distributed under the terms of Sections
|
||||
1 and 2 above on a medium customarily used for software interchange; or,
|
||||
|
||||
b) Accompany it with a written offer, valid for at least three
|
||||
years, to give any third party, for a charge no more than your
|
||||
cost of physically performing source distribution, a complete
|
||||
machine-readable copy of the corresponding source code, to be
|
||||
distributed under the terms of Sections 1 and 2 above on a medium
|
||||
customarily used for software interchange; or,
|
||||
|
||||
c) Accompany it with the information you received as to the offer
|
||||
to distribute corresponding source code. (This alternative is
|
||||
allowed only for noncommercial distribution and only if you
|
||||
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|
||||
an offer, in accord with Subsection b above.)
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||||
|
||||
The source code for a work means the preferred form of the work for
|
||||
making modifications to it. For an executable work, complete source
|
||||
code means all the source code for all modules it contains, plus any
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||||
associated interface definition files, plus the scripts used to
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||||
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|
||||
special exception, the source code distributed need not include
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||||
anything that is normally distributed (in either source or binary
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|
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|
||||
itself accompanies the executable.
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||||
If distribution of executable or object code is made by offering
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||||
access to copy from a designated place, then offering equivalent
|
||||
access to copy the source code from the same place counts as
|
||||
distribution of the source code, even though third parties are not
|
||||
compelled to copy the source along with the object code.
|
||||
|
||||
4. You may not copy, modify, sublicense, or distribute the Program
|
||||
except as expressly provided under this License. Any attempt
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||||
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|
||||
void, and will automatically terminate your rights under this License.
|
||||
However, parties who have received copies, or rights, from you under
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||||
this License will not have their licenses terminated so long as such
|
||||
parties remain in full compliance.
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||||
|
||||
5. You are not required to accept this License, since you have not
|
||||
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||||
distribute the Program or its derivative works. These actions are
|
||||
prohibited by law if you do not accept this License. Therefore, by
|
||||
modifying or distributing the Program (or any work based on the
|
||||
Program), you indicate your acceptance of this License to do so, and
|
||||
all its terms and conditions for copying, distributing or modifying
|
||||
the Program or works based on it.
|
||||
|
||||
6. Each time you redistribute the Program (or any work based on the
|
||||
Program), the recipient automatically receives a license from the
|
||||
original licensor to copy, distribute or modify the Program subject to
|
||||
these terms and conditions. You may not impose any further
|
||||
restrictions on the recipients' exercise of the rights granted herein.
|
||||
You are not responsible for enforcing compliance by third parties to
|
||||
this License.
|
||||
|
||||
7. If, as a consequence of a court judgment or allegation of patent
|
||||
infringement or for any other reason (not limited to patent issues),
|
||||
conditions are imposed on you (whether by court order, agreement or
|
||||
otherwise) that contradict the conditions of this License, they do not
|
||||
excuse you from the conditions of this License. If you cannot
|
||||
distribute so as to satisfy simultaneously your obligations under this
|
||||
License and any other pertinent obligations, then as a consequence you
|
||||
may not distribute the Program at all. For example, if a patent
|
||||
license would not permit royalty-free redistribution of the Program by
|
||||
all those who receive copies directly or indirectly through you, then
|
||||
the only way you could satisfy both it and this License would be to
|
||||
refrain entirely from distribution of the Program.
|
||||
|
||||
If any portion of this section is held invalid or unenforceable under
|
||||
any particular circumstance, the balance of the section is intended to
|
||||
apply and the section as a whole is intended to apply in other
|
||||
circumstances.
|
||||
|
||||
It is not the purpose of this section to induce you to infringe any
|
||||
patents or other property right claims or to contest validity of any
|
||||
such claims; this section has the sole purpose of protecting the
|
||||
integrity of the free software distribution system, which is
|
||||
implemented by public license practices. Many people have made
|
||||
generous contributions to the wide range of software distributed
|
||||
through that system in reliance on consistent application of that
|
||||
system; it is up to the author/donor to decide if he or she is willing
|
||||
to distribute software through any other system and a licensee cannot
|
||||
impose that choice.
|
||||
|
||||
This section is intended to make thoroughly clear what is believed to
|
||||
be a consequence of the rest of this License.
|
||||
|
||||
8. If the distribution and/or use of the Program is restricted in
|
||||
certain countries either by patents or by copyrighted interfaces, the
|
||||
original copyright holder who places the Program under this License
|
||||
may add an explicit geographical distribution limitation excluding
|
||||
those countries, so that distribution is permitted only in or among
|
||||
countries not thus excluded. In such case, this License incorporates
|
||||
the limitation as if written in the body of this License.
|
||||
|
||||
9. The Free Software Foundation may publish revised and/or new versions
|
||||
of the General Public License from time to time. Such new versions will
|
||||
be similar in spirit to the present version, but may differ in detail to
|
||||
address new problems or concerns.
|
||||
|
||||
Each version is given a distinguishing version number. If the Program
|
||||
specifies a version number of this License which applies to it and "any
|
||||
later version", you have the option of following the terms and conditions
|
||||
either of that version or of any later version published by the Free
|
||||
Software Foundation. If the Program does not specify a version number of
|
||||
this License, you may choose any version ever published by the Free Software
|
||||
Foundation.
|
||||
|
||||
10. If you wish to incorporate parts of the Program into other free
|
||||
programs whose distribution conditions are different, write to the author
|
||||
to ask for permission. For software which is copyrighted by the Free
|
||||
Software Foundation, write to the Free Software Foundation; we sometimes
|
||||
make exceptions for this. Our decision will be guided by the two goals
|
||||
of preserving the free status of all derivatives of our free software and
|
||||
of promoting the sharing and reuse of software generally.
|
||||
|
||||
NO WARRANTY
|
||||
|
||||
11. BECAUSE THE PROGRAM IS LICENSED FREE OF CHARGE, THERE IS NO WARRANTY
|
||||
FOR THE PROGRAM, TO THE EXTENT PERMITTED BY APPLICABLE LAW. EXCEPT WHEN
|
||||
OTHERWISE STATED IN WRITING THE COPYRIGHT HOLDERS AND/OR OTHER PARTIES
|
||||
PROVIDE THE PROGRAM "AS IS" WITHOUT WARRANTY OF ANY KIND, EITHER EXPRESSED
|
||||
OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF
|
||||
MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE. THE ENTIRE RISK AS
|
||||
TO THE QUALITY AND PERFORMANCE OF THE PROGRAM IS WITH YOU. SHOULD THE
|
||||
PROGRAM PROVE DEFECTIVE, YOU ASSUME THE COST OF ALL NECESSARY SERVICING,
|
||||
REPAIR OR CORRECTION.
|
||||
|
||||
12. IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING
|
||||
WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MAY MODIFY AND/OR
|
||||
REDISTRIBUTE THE PROGRAM AS PERMITTED ABOVE, BE LIABLE TO YOU FOR DAMAGES,
|
||||
INCLUDING ANY GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING
|
||||
OUT OF THE USE OR INABILITY TO USE THE PROGRAM (INCLUDING BUT NOT LIMITED
|
||||
TO LOSS OF DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED BY
|
||||
YOU OR THIRD PARTIES OR A FAILURE OF THE PROGRAM TO OPERATE WITH ANY OTHER
|
||||
PROGRAMS), EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE
|
||||
POSSIBILITY OF SUCH DAMAGES.
|
||||
|
||||
END OF TERMS AND CONDITIONS
|
||||
|
||||
How to Apply These Terms to Your New Programs
|
||||
|
||||
If you develop a new program, and you want it to be of the greatest
|
||||
possible use to the public, the best way to achieve this is to make it
|
||||
free software which everyone can redistribute and change under these terms.
|
||||
|
||||
To do so, attach the following notices to the program. It is safest
|
||||
to attach them to the start of each source file to most effectively
|
||||
convey the exclusion of warranty; and each file should have at least
|
||||
the "copyright" line and a pointer to where the full notice is found.
|
||||
|
||||
qp_plugins_scemama
|
||||
Copyright (C) 2022 Anthony Scemama
|
||||
|
||||
This program is free software; you can redistribute it and/or modify
|
||||
it under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation; either version 2 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
This program is distributed in the hope that it will be useful,
|
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
GNU General Public License for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License along
|
||||
with this program; if not, write to the Free Software Foundation, Inc.,
|
||||
51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
|
||||
|
||||
Also add information on how to contact you by electronic and paper mail.
|
||||
|
||||
If the program is interactive, make it output a short notice like this
|
||||
when it starts in an interactive mode:
|
||||
|
||||
Gnomovision version 69, Copyright (C) year name of author
|
||||
Gnomovision comes with ABSOLUTELY NO WARRANTY; for details type `show w'.
|
||||
This is free software, and you are welcome to redistribute it
|
||||
under certain conditions; type `show c' for details.
|
||||
|
||||
The hypothetical commands `show w' and `show c' should show the appropriate
|
||||
parts of the General Public License. Of course, the commands you use may
|
||||
be called something other than `show w' and `show c'; they could even be
|
||||
mouse-clicks or menu items--whatever suits your program.
|
||||
|
||||
You should also get your employer (if you work as a programmer) or your
|
||||
school, if any, to sign a "copyright disclaimer" for the program, if
|
||||
necessary. Here is a sample; alter the names:
|
||||
|
||||
Yoyodyne, Inc., hereby disclaims all copyright interest in the program
|
||||
`Gnomovision' (which makes passes at compilers) written by James Hacker.
|
||||
|
||||
<signature of Ty Coon>, 1 April 1989
|
||||
Ty Coon, President of Vice
|
||||
|
||||
This General Public License does not permit incorporating your program into
|
||||
proprietary programs. If your program is a subroutine library, you may
|
||||
consider it more useful to permit linking proprietary applications with the
|
||||
library. If this is what you want to do, use the GNU Lesser General
|
||||
Public License instead of this License.
|
@ -31,11 +31,11 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
|
||||
call write_int(6,N_det_generators,'Number of generators')
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ]
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,N_det) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (N_det,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,N_det) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (N_det,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (N_det) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! For Single reference wave functions, the generator is the
|
||||
|
@ -16,15 +16,27 @@ doc: If True, export two-body reduced density matrix
|
||||
interface: ezfio, ocaml, provider
|
||||
default: False
|
||||
|
||||
[export_ao_ints]
|
||||
[export_ao_one_e_ints]
|
||||
type: logical
|
||||
doc: If True, export one-electron integrals in AO basis
|
||||
interface: ezfio, ocaml, provider
|
||||
default: False
|
||||
|
||||
[export_mo_one_e_ints]
|
||||
type: logical
|
||||
doc: If True, export one-electron integrals in MO basis
|
||||
interface: ezfio, ocaml, provider
|
||||
default: False
|
||||
|
||||
[export_ao_two_e_ints]
|
||||
type: logical
|
||||
doc: If True, export two-electron integrals in AO basis
|
||||
interface: ezfio, ocaml, provider
|
||||
default: False
|
||||
|
||||
[export_mo_ints]
|
||||
[export_mo_two_e_ints]
|
||||
type: logical
|
||||
doc: If True, export two-electron integrals in MO basis
|
||||
interface: ezfio, ocaml, provider
|
||||
default: True
|
||||
default: False
|
||||
|
||||
|
@ -1,2 +0,0 @@
|
||||
-ltrexio
|
||||
|
@ -5,3 +5,4 @@ mo_two_e_ints
|
||||
ao_two_e_ints
|
||||
ao_one_e_ints
|
||||
two_body_rdm
|
||||
hartree_fock
|
||||
|
@ -12,22 +12,20 @@ subroutine run
|
||||
! Exports the wave function in TREXIO format
|
||||
END_DOC
|
||||
|
||||
integer(8) :: f ! TREXIO file handle
|
||||
integer :: rc
|
||||
integer(trexio_t) :: f ! TREXIO file handle
|
||||
integer(trexio_exit_code) :: rc
|
||||
double precision, allocatable :: factor(:)
|
||||
|
||||
print *, 'TREXIO file : '//trim(trexio_filename)
|
||||
print *, ''
|
||||
|
||||
call system('rm -rf '//trim(trexio_filename)//'.bak')
|
||||
call system('mv '//trim(trexio_filename)//' '//trim(trexio_filename)//'.bak')
|
||||
! call system('mv '//trim(trexio_filename)//' '//trim(trexio_filename)''//.bak)
|
||||
call system('cp '//trim(trexio_filename)//' '//trim(trexio_filename)//'.bak')
|
||||
if (backend == 0) then
|
||||
f = trexio_open(trexio_filename, 'w', TREXIO_HDF5, rc)
|
||||
f = trexio_open(trexio_filename, 'u', TREXIO_HDF5, rc)
|
||||
else if (backend == 1) then
|
||||
f = trexio_open(trexio_filename, 'w', TREXIO_TEXT, rc)
|
||||
f = trexio_open(trexio_filename, 'u', TREXIO_TEXT, rc)
|
||||
endif
|
||||
if (f == 0) then
|
||||
if (f == 0_8) then
|
||||
print *, 'Unable to open TREXIO file for writing'
|
||||
print *, 'rc = ', rc
|
||||
stop -1
|
||||
@ -41,10 +39,10 @@ subroutine run
|
||||
print *, 'Electrons'
|
||||
|
||||
rc = trexio_write_electron_up_num(f, elec_alpha_num)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_electron_dn_num(f, elec_beta_num)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
|
||||
! Nuclei
|
||||
@ -53,19 +51,19 @@ subroutine run
|
||||
print *, 'Nuclei'
|
||||
|
||||
rc = trexio_write_nucleus_num(f, nucl_num)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_nucleus_charge(f, nucl_charge)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_nucleus_coord(f, nucl_coord_transp)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_nucleus_label(f, nucl_label, 32)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_nucleus_repulsion(f, nuclear_repulsion)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
|
||||
! Pseudo-potentials
|
||||
@ -142,28 +140,28 @@ subroutine run
|
||||
|
||||
lmax(:) = lmax(:)+1
|
||||
rc = trexio_write_ecp_max_ang_mom_plus_1(f, lmax)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_ecp_z_core(f, int(nucl_charge_remove))
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_ecp_num(f, num)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_ecp_ang_mom(f, ang_mom)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_ecp_nucleus_index(f, nucleus_index)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_ecp_exponent(f, exponent)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_ecp_coefficient(f, coefficient)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_ecp_power(f, power)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
endif
|
||||
|
||||
@ -175,19 +173,19 @@ subroutine run
|
||||
|
||||
|
||||
rc = trexio_write_basis_type(f, 'Gaussian', len('Gaussian'))
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_basis_prim_num(f, prim_num)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_basis_shell_num(f, shell_num)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_basis_nucleus_index(f, basis_nucleus_index)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_basis_shell_ang_mom(f, shell_ang_mom)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
allocate(factor(shell_num))
|
||||
if (ao_normalized) then
|
||||
@ -196,18 +194,18 @@ subroutine run
|
||||
factor(1:shell_num) = 1.d0
|
||||
endif
|
||||
rc = trexio_write_basis_shell_factor(f, factor)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
deallocate(factor)
|
||||
|
||||
rc = trexio_write_basis_shell_index(f, shell_index)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_basis_exponent(f, prim_expo)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_basis_coefficient(f, prim_coef)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
allocate(factor(prim_num))
|
||||
if (primitives_normalized) then
|
||||
@ -216,7 +214,7 @@ subroutine run
|
||||
factor(1:prim_num) = 1.d0
|
||||
endif
|
||||
rc = trexio_write_basis_prim_factor(f, factor)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
deallocate(factor)
|
||||
|
||||
|
||||
@ -226,13 +224,13 @@ subroutine run
|
||||
print *, 'AOs'
|
||||
|
||||
rc = trexio_write_ao_num(f, ao_num)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_ao_cartesian(f, 1)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_ao_shell(f, ao_shell)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
integer :: i, pow0(3), powA(3), j, k, l, nz
|
||||
double precision :: normA, norm0, C_A(3), overlap_x, overlap_z, overlap_y, c
|
||||
@ -252,38 +250,38 @@ subroutine run
|
||||
factor(:) = 1.d0
|
||||
endif
|
||||
rc = trexio_write_ao_normalization(f, factor)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
deallocate(factor)
|
||||
|
||||
! One-e AO integrals
|
||||
! ------------------
|
||||
|
||||
print *, 'AO integrals'
|
||||
if (export_ao_one_e_ints) then
|
||||
print *, 'AO one-e integrals'
|
||||
|
||||
rc = trexio_write_ao_1e_int_overlap(f,ao_overlap)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_ao_1e_int_kinetic(f,ao_kinetic_integrals)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_ao_1e_int_potential_n_e(f,ao_integrals_n_e)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
if (do_pseudo) then
|
||||
rc = trexio_write_ao_1e_int_ecp_local(f,ao_pseudo_integrals_local)
|
||||
call check_success(rc)
|
||||
|
||||
rc = trexio_write_ao_1e_int_ecp_non_local(f,ao_pseudo_integrals_non_local)
|
||||
call check_success(rc)
|
||||
rc = trexio_write_ao_1e_int_ecp(f, ao_pseudo_integrals_local + ao_pseudo_integrals_non_local)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
endif
|
||||
|
||||
rc = trexio_write_ao_1e_int_core_hamiltonian(f,ao_one_e_integrals)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
end if
|
||||
|
||||
! Two-e AO integrals
|
||||
! ------------------
|
||||
|
||||
if (export_ao_ints) then
|
||||
if (export_ao_two_e_ints) then
|
||||
print *, 'AO two-e integrals'
|
||||
PROVIDE ao_two_e_integrals_in_map
|
||||
|
||||
integer(8), parameter :: BUFSIZE=10000_8
|
||||
@ -312,7 +310,7 @@ subroutine run
|
||||
eri_index(4,icount) = l
|
||||
if (icount == BUFSIZE) then
|
||||
rc = trexio_write_ao_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
offset += icount
|
||||
icount = 0_8
|
||||
end if
|
||||
@ -323,7 +321,7 @@ subroutine run
|
||||
|
||||
if (icount >= 0_8) then
|
||||
rc = trexio_write_ao_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
end if
|
||||
end if
|
||||
|
||||
@ -334,41 +332,46 @@ subroutine run
|
||||
print *, 'MOs'
|
||||
|
||||
rc = trexio_write_mo_type(f, mo_label, len(trim(mo_label)))
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_mo_num(f, mo_num)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_mo_coefficient(f, mo_coef)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
! if (trim(mo_label) == 'Canonical') then
|
||||
! rc = trexio_write_mo_energy(f, fock_matrix_diag_mo)
|
||||
! call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
! endif
|
||||
|
||||
|
||||
! One-e MO integrals
|
||||
! ------------------
|
||||
|
||||
print *, 'MO integrals'
|
||||
if (export_mo_two_e_ints) then
|
||||
print *, 'MO one-e integrals'
|
||||
|
||||
rc = trexio_write_mo_1e_int_kinetic(f,mo_kinetic_integrals)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_mo_1e_int_potential_n_e(f,mo_integrals_n_e)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
if (do_pseudo) then
|
||||
rc = trexio_write_mo_1e_int_ecp_local(f,mo_pseudo_integrals_local)
|
||||
call check_success(rc)
|
||||
|
||||
rc = trexio_write_mo_1e_int_ecp_non_local(f,mo_pseudo_integrals_non_local)
|
||||
call check_success(rc)
|
||||
rc = trexio_write_mo_1e_int_ecp(f,mo_pseudo_integrals_local)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
endif
|
||||
|
||||
rc = trexio_write_mo_1e_int_core_hamiltonian(f,mo_one_e_integrals)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
end if
|
||||
|
||||
! Two-e MO integrals
|
||||
! ------------------
|
||||
|
||||
if (export_mo_ints) then
|
||||
if (export_mo_two_e_ints) then
|
||||
print *, 'MO two-e integrals'
|
||||
PROVIDE mo_two_e_integrals_in_map
|
||||
|
||||
double precision, external :: mo_two_e_integral
|
||||
@ -392,7 +395,7 @@ subroutine run
|
||||
eri_index(4,icount) = l
|
||||
if (icount == BUFSIZE) then
|
||||
rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
offset += icount
|
||||
icount = 0_8
|
||||
end if
|
||||
@ -401,9 +404,9 @@ subroutine run
|
||||
end do
|
||||
end do
|
||||
|
||||
if (icount >= 0_8) then
|
||||
if (icount > 0_8) then
|
||||
rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
end if
|
||||
end if
|
||||
|
||||
@ -413,13 +416,13 @@ subroutine run
|
||||
! ---------
|
||||
|
||||
rc = trexio_write_rdm_1e(f,one_e_dm_mo)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_rdm_1e_up(f,one_e_dm_mo_alpha_average)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_write_rdm_1e_dn(f,one_e_dm_mo_beta_average)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
|
||||
! Two-e RDM
|
||||
@ -427,6 +430,7 @@ subroutine run
|
||||
|
||||
if (export_rdm) then
|
||||
PROVIDE two_e_dm_mo
|
||||
print *, 'Two-e RDM'
|
||||
|
||||
icount = 0_8
|
||||
offset = 0_8
|
||||
@ -444,7 +448,7 @@ subroutine run
|
||||
eri_index(4,icount) = l
|
||||
if (icount == BUFSIZE) then
|
||||
rc = trexio_write_rdm_2e(f, offset, icount, eri_index, eri_buffer)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
offset += icount
|
||||
icount = 0_8
|
||||
end if
|
||||
@ -455,29 +459,72 @@ subroutine run
|
||||
|
||||
if (icount >= 0_8) then
|
||||
rc = trexio_write_rdm_2e(f, offset, icount, eri_index, eri_buffer)
|
||||
call check_success(rc)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
end if
|
||||
end if
|
||||
|
||||
|
||||
! ------------------------------------------------------------------------------
|
||||
|
||||
rc = trexio_close(f)
|
||||
call check_success(rc)
|
||||
! Determinants
|
||||
! ------------
|
||||
|
||||
end
|
||||
integer*8, allocatable :: det_buffer(:,:,:)
|
||||
double precision, allocatable :: coef_buffer(:,:)
|
||||
integer :: nint
|
||||
|
||||
|
||||
subroutine check_success(rc)
|
||||
use trexio
|
||||
implicit none
|
||||
integer, intent(in) :: rc
|
||||
character*(128) :: str
|
||||
if (rc /= TREXIO_SUCCESS) then
|
||||
call trexio_string_of_error(rc,str)
|
||||
print *, 'TREXIO Error: ' //trim(str)
|
||||
stop -1
|
||||
! rc = trexio_read_determinant_int64_num(f, nint)
|
||||
! call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
nint = N_int
|
||||
if (nint /= N_int) then
|
||||
stop 'Problem with N_int'
|
||||
endif
|
||||
allocate ( det_buffer(nint, 2, BUFSIZE), coef_buffer(BUFSIZE, n_states) )
|
||||
|
||||
icount = 0_8
|
||||
offset = 0_8
|
||||
rc = trexio_write_state_num(f, n_states)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
rc = trexio_set_state (f, 0)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
do k=1,n_det
|
||||
icount += 1_8
|
||||
det_buffer(1:nint, 1:2, icount) = psi_det(1:N_int, 1:2, k)
|
||||
coef_buffer(icount,1:N_states) = psi_coef(k,1:N_states)
|
||||
if (icount == BUFSIZE) then
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
rc = trexio_write_determinant_list(f, offset, icount, det_buffer)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
do i=1,N_states
|
||||
rc = trexio_set_state (f, i-1)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
rc = trexio_write_determinant_coefficient(f, offset, icount, coef_buffer(1,i))
|
||||
end do
|
||||
rc = trexio_set_state (f, 0)
|
||||
offset += icount
|
||||
icount = 0_8
|
||||
end if
|
||||
end do
|
||||
|
||||
if (icount >= 0_8) then
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
rc = trexio_write_determinant_list(f, offset, icount, det_buffer)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
do i=1,N_states
|
||||
rc = trexio_set_state (f, i-1)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
rc = trexio_write_determinant_coefficient(f, offset, icount, coef_buffer(1,i))
|
||||
end do
|
||||
rc = trexio_set_state (f, 0)
|
||||
end if
|
||||
|
||||
deallocate ( det_buffer, coef_buffer )
|
||||
|
||||
rc = trexio_close(f)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
end
|
||||
|
||||
|
||||
! -*- mode: f90 -*-
|
||||
|
79
devel/trexio/import_trexio_determinants.irp.f
Normal file
79
devel/trexio/import_trexio_determinants.irp.f
Normal file
@ -0,0 +1,79 @@
|
||||
program import_determinants_ao
|
||||
call run
|
||||
end
|
||||
|
||||
subroutine run
|
||||
use trexio
|
||||
use map_module
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Program to import determinants from TREXIO
|
||||
END_DOC
|
||||
|
||||
integer(trexio_t) :: f ! TREXIO file handle
|
||||
integer(trexio_exit_code) :: rc
|
||||
|
||||
integer :: m
|
||||
|
||||
double precision, allocatable :: coef_buffer(:,:)
|
||||
integer*8 , allocatable :: det_buffer(:,:,:)
|
||||
|
||||
f = trexio_open(trexio_filename, 'r', TREXIO_AUTO, rc)
|
||||
if (f == 0_8) then
|
||||
print *, 'Unable to open TREXIO file for reading'
|
||||
print *, 'rc = ', rc
|
||||
stop -1
|
||||
endif
|
||||
|
||||
|
||||
|
||||
! Determinants
|
||||
! ------------
|
||||
|
||||
integer :: nint, nstates
|
||||
integer :: bufsize
|
||||
|
||||
rc = trexio_read_state_num(f, nstates)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
! rc = trexio_read_determinant_int64_num(f, nint)
|
||||
! call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
nint = N_int
|
||||
if (nint /= N_int) then
|
||||
stop 'Problem with N_int'
|
||||
endif
|
||||
|
||||
integer*8 :: offset, icount
|
||||
|
||||
rc = trexio_read_determinant_num(f, bufsize)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
print *, 'N_det = ', bufsize
|
||||
|
||||
allocate ( det_buffer(nint, 2, bufsize), coef_buffer(bufsize, n_states) )
|
||||
|
||||
|
||||
offset = 0_8
|
||||
icount = bufsize
|
||||
|
||||
rc = trexio_read_determinant_list(f, offset, icount, det_buffer)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
if (icount /= bufsize) then
|
||||
print *, 'error: bufsize /= N_det: ', bufsize, icount
|
||||
stop -1
|
||||
endif
|
||||
|
||||
do m=1,nstates
|
||||
rc = trexio_set_state(f, m-1)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
rc = trexio_read_determinant_coefficient(f, offset, icount, coef_buffer(1,m))
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
if (icount /= bufsize) then
|
||||
print *, 'error: bufsize /= N_det for state', m, ':', icount, bufsize
|
||||
stop -1
|
||||
endif
|
||||
enddo
|
||||
|
||||
call save_wavefunction_general(bufsize,nstates,det_buffer,size(coef_buffer,1),coef_buffer)
|
||||
|
||||
|
||||
end
|
145
devel/trexio/import_trexio_integrals.irp.f
Normal file
145
devel/trexio/import_trexio_integrals.irp.f
Normal file
@ -0,0 +1,145 @@
|
||||
program import_integrals_ao
|
||||
call run
|
||||
end
|
||||
|
||||
subroutine run
|
||||
use trexio
|
||||
use map_module
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Program to import integrals from TREXIO
|
||||
END_DOC
|
||||
|
||||
integer(trexio_t) :: f ! TREXIO file handle
|
||||
integer(trexio_exit_code) :: rc
|
||||
|
||||
integer ::i,j,k,l,m
|
||||
double precision :: integral
|
||||
|
||||
integer :: n_integrals
|
||||
integer(key_kind), allocatable :: buffer_i(:)
|
||||
real(integral_kind), allocatable :: buffer_values(:)
|
||||
|
||||
|
||||
double precision, allocatable :: A(:,:)
|
||||
double precision, allocatable :: V(:)
|
||||
integer , allocatable :: Vi(:,:)
|
||||
double precision :: s
|
||||
PROVIDE ao_num
|
||||
|
||||
f = trexio_open(trexio_filename, 'r', TREXIO_AUTO, rc)
|
||||
if (f == 0_8) then
|
||||
print *, 'Unable to open TREXIO file for reading'
|
||||
print *, 'rc = ', rc
|
||||
stop -1
|
||||
endif
|
||||
|
||||
|
||||
|
||||
if (trexio_has_nucleus_repulsion(f) == TREXIO_SUCCESS) then
|
||||
rc = trexio_read_nucleus_repulsion(f, s)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
if (rc /= TREXIO_SUCCESS) then
|
||||
print *, irp_here, rc
|
||||
print *, 'Error reading nuclear repulsion'
|
||||
stop -1
|
||||
endif
|
||||
call ezfio_set_nuclei_nuclear_repulsion(s)
|
||||
call ezfio_set_nuclei_io_nuclear_repulsion('Read')
|
||||
endif
|
||||
|
||||
! AO integrals
|
||||
! ------------
|
||||
|
||||
allocate(A(ao_num, ao_num))
|
||||
|
||||
|
||||
if (trexio_has_ao_1e_int_overlap(f) == TREXIO_SUCCESS) then
|
||||
rc = trexio_read_ao_1e_int_overlap(f, A)
|
||||
if (rc /= TREXIO_SUCCESS) then
|
||||
print *, irp_here
|
||||
print *, 'Error reading AO overlap'
|
||||
stop -1
|
||||
endif
|
||||
call ezfio_set_ao_one_e_ints_ao_integrals_overlap(A)
|
||||
call ezfio_set_ao_one_e_ints_io_ao_integrals_overlap('Read')
|
||||
endif
|
||||
|
||||
if (trexio_has_ao_1e_int_kinetic(f) == TREXIO_SUCCESS) then
|
||||
rc = trexio_read_ao_1e_int_kinetic(f, A)
|
||||
if (rc /= TREXIO_SUCCESS) then
|
||||
print *, irp_here
|
||||
print *, 'Error reading AO kinetic integrals'
|
||||
stop -1
|
||||
endif
|
||||
call ezfio_set_ao_one_e_ints_ao_integrals_kinetic(A)
|
||||
call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic('Read')
|
||||
endif
|
||||
|
||||
! if (trexio_has_ao_1e_int_ecp(f) == TREXIO_SUCCESS) then
|
||||
! rc = trexio_read_ao_1e_int_ecp(f, A)
|
||||
! if (rc /= TREXIO_SUCCESS) then
|
||||
! print *, irp_here
|
||||
! print *, 'Error reading AO ECP local integrals'
|
||||
! stop -1
|
||||
! endif
|
||||
! call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(A)
|
||||
! call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo('Read')
|
||||
! endif
|
||||
|
||||
if (trexio_has_ao_1e_int_potential_n_e(f) == TREXIO_SUCCESS) then
|
||||
rc = trexio_read_ao_1e_int_potential_n_e(f, A)
|
||||
if (rc /= TREXIO_SUCCESS) then
|
||||
print *, irp_here
|
||||
print *, 'Error reading AO potential N-e integrals'
|
||||
stop -1
|
||||
endif
|
||||
call ezfio_set_ao_one_e_ints_ao_integrals_n_e(A)
|
||||
call ezfio_set_ao_one_e_ints_io_ao_integrals_n_e('Read')
|
||||
endif
|
||||
|
||||
deallocate(A)
|
||||
|
||||
! AO 2e integrals
|
||||
! ---------------
|
||||
PROVIDE ao_integrals_map
|
||||
|
||||
integer*4 :: BUFSIZE
|
||||
BUFSIZE=ao_num**2
|
||||
allocate(buffer_i(BUFSIZE), buffer_values(BUFSIZE))
|
||||
allocate(Vi(4,BUFSIZE), V(BUFSIZE))
|
||||
|
||||
integer*8 :: offset, icount
|
||||
|
||||
open(unit=104,file='tmp')
|
||||
offset = 0_8
|
||||
icount = BUFSIZE
|
||||
rc = TREXIO_SUCCESS
|
||||
do while (icount == size(V))
|
||||
rc = trexio_read_ao_2e_int_eri(f, offset, icount, Vi, V)
|
||||
do m=1,icount
|
||||
i = Vi(1,m)
|
||||
j = Vi(2,m)
|
||||
k = Vi(3,m)
|
||||
l = Vi(4,m)
|
||||
integral = V(m)
|
||||
call two_e_integrals_index(i, j, k, l, buffer_i(m) )
|
||||
buffer_values(m) = integral
|
||||
write(104,'(4(I5,X),2D22.15)') i,j,k,l, integral
|
||||
enddo
|
||||
call insert_into_ao_integrals_map(int(icount,4),buffer_i,buffer_values)
|
||||
offset = offset + icount
|
||||
if (rc /= TREXIO_SUCCESS) then
|
||||
exit
|
||||
endif
|
||||
end do
|
||||
n_integrals = offset
|
||||
close(104)
|
||||
|
||||
call map_sort(ao_integrals_map)
|
||||
call map_unique(ao_integrals_map)
|
||||
|
||||
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
|
||||
call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
|
||||
|
||||
end
|
23
devel/trexio/install
Executable file
23
devel/trexio/install
Executable file
@ -0,0 +1,23 @@
|
||||
#!/bin/bash
|
||||
|
||||
# Check if the QP_ROOT environment variable is set.
|
||||
if [[ -z ${QP_ROOT} ]]
|
||||
then
|
||||
print "The QP_ROOT environment variable is not set."
|
||||
print "Please reload the quantum_package.rc file."
|
||||
exit -1
|
||||
fi
|
||||
|
||||
pkg-config --libs trexio > LIB
|
||||
|
||||
scripts_list="qp_import_trexio.py"
|
||||
|
||||
# Destroy ONLY the symbolic link for the scripts to be used in the
|
||||
# ${QP_ROOT}/scripts/ directory.
|
||||
for i in $scripts_list
|
||||
do
|
||||
find ${QP_ROOT}/scripts/$i -type l -delete
|
||||
done
|
||||
|
||||
# Create symlink in scripts
|
||||
ln --symbolic ${PWD}/qp_import_trexio.py $QP_ROOT/scripts
|
@ -68,21 +68,13 @@ def write_ezfio(trexio_filename, filename):
|
||||
trexio_file = trexio.File(trexio_filename,mode='r',back_end=trexio.TREXIO_HDF5)
|
||||
|
||||
basis_type = trexio.read_basis_type(trexio_file)
|
||||
if basis_type.lower() != "gaussian":
|
||||
raise TypeError
|
||||
# if basis_type.lower() != "gaussian":
|
||||
# raise TypeError
|
||||
|
||||
ezfio.set_file(filename)
|
||||
ezfio.set_trexio_trexio_file(trexio_filename)
|
||||
|
||||
|
||||
print("Electrons\t...\t", end=' ')
|
||||
|
||||
num_alpha = trexio.read_electron_up_num(trexio_file)
|
||||
num_beta = trexio.read_electron_dn_num(trexio_file)
|
||||
ezfio.set_electrons_elec_alpha_num(num_alpha)
|
||||
ezfio.set_electrons_elec_beta_num(num_beta)
|
||||
|
||||
print("OK")
|
||||
|
||||
|
||||
print("Nuclei\t\t...\t", end=' ')
|
||||
|
||||
@ -106,6 +98,23 @@ def write_ezfio(trexio_filename, filename):
|
||||
print("OK")
|
||||
|
||||
|
||||
print("Electrons\t...\t", end=' ')
|
||||
|
||||
try:
|
||||
num_beta = trexio.read_electron_dn_num(trexio_file)
|
||||
except:
|
||||
num_beta = sum(charge)//2
|
||||
|
||||
try:
|
||||
num_alpha = trexio.read_electron_up_num(trexio_file)
|
||||
except:
|
||||
num_alpha = sum(charge) - num_beta
|
||||
|
||||
ezfio.set_electrons_elec_alpha_num(num_alpha)
|
||||
ezfio.set_electrons_elec_beta_num(num_beta)
|
||||
|
||||
print("OK")
|
||||
|
||||
print("Basis\t\t...\t", end=' ')
|
||||
|
||||
ezfio.set_basis_basis("Read from TREXIO")
|
||||
@ -229,6 +238,7 @@ def write_ezfio(trexio_filename, filename):
|
||||
coef.append(coefficient[j])
|
||||
expo.append(exponent[j])
|
||||
|
||||
ezfio.set_ao_basis_ao_prim_num_max(prim_num_max)
|
||||
ezfio.set_ao_basis_ao_coef(coef)
|
||||
ezfio.set_ao_basis_ao_expo(expo)
|
||||
ezfio.set_ao_basis_ao_basis("Read from TREXIO")
|
||||
@ -245,10 +255,14 @@ def write_ezfio(trexio_filename, filename):
|
||||
|
||||
labels = { "Canonical" : "Canonical",
|
||||
"RHF" : "Canonical",
|
||||
"BOYS" : "Localized",
|
||||
"ROHF" : "Canonical",
|
||||
"UHF" : "Canonical",
|
||||
"Natural": "Natural" }
|
||||
try:
|
||||
label = labels[trexio.read_mo_type(trexio_file)]
|
||||
except:
|
||||
label = "None"
|
||||
ezfio.set_mo_basis_mo_label(label)
|
||||
|
||||
try:
|
||||
@ -261,17 +275,21 @@ def write_ezfio(trexio_filename, filename):
|
||||
except trexio.Error:
|
||||
pass
|
||||
|
||||
MoMatrix = trexio.read_mo_coefficient(trexio_file)
|
||||
try:
|
||||
mo_num = trexio.read_mo_num(trexio_file)
|
||||
|
||||
ezfio.set_mo_basis_mo_num(mo_num)
|
||||
|
||||
MoMatrix = trexio.read_mo_coefficient(trexio_file)
|
||||
ezfio.set_mo_basis_mo_coef(MoMatrix)
|
||||
|
||||
mo_occ = [ 0. for i in range(mo_num) ]
|
||||
for i in range(num_alpha):
|
||||
mo_occ[i] += 1.
|
||||
for i in range(num_beta):
|
||||
mo_occ[i] += 1.
|
||||
ezfio.set_mo_basis_mo_occ(mo_occ)
|
||||
except:
|
||||
pass
|
||||
|
||||
print("OK")
|
||||
|
||||
@ -369,7 +387,8 @@ def get_full_path(file_path):
|
||||
if __name__ == '__main__':
|
||||
ARGUMENTS = docopt(__doc__)
|
||||
|
||||
trexio_filename = get_full_path(ARGUMENTS['FILE'])
|
||||
FILE = get_full_path(ARGUMENTS['FILE'])
|
||||
trexio_filename = FILE
|
||||
|
||||
if ARGUMENTS["--output"]:
|
||||
EZFIO_FILE = get_full_path(ARGUMENTS["--output"])
|
||||
|
File diff suppressed because it is too large
Load Diff
1
devel/trexio/trexio_module.F90
Normal file
1
devel/trexio/trexio_module.F90
Normal file
@ -0,0 +1 @@
|
||||
#include "trexio_f.f90"
|
20
devel/trexio/uninstall
Executable file
20
devel/trexio/uninstall
Executable file
@ -0,0 +1,20 @@
|
||||
#!/bin/bash
|
||||
|
||||
# Check if the QP_ROOT environment variable is set.
|
||||
if [[ -z ${QP_ROOT} ]]
|
||||
then
|
||||
print "The QP_ROOT environment variable is not set."
|
||||
print "Please reload the quantum_package.rc file."
|
||||
exit -1
|
||||
fi
|
||||
|
||||
scripts_list="qp_import_trexio.py"
|
||||
|
||||
# Destroy ONLY the symbolic link for the scripts to be used in the
|
||||
# ${QP_ROOT}/scripts/ directory.
|
||||
for i in $scripts_list
|
||||
do
|
||||
find ${QP_ROOT}/scripts/$i -type l -delete
|
||||
done
|
||||
|
||||
|
@ -2,7 +2,7 @@ subroutine write_champ_csf
|
||||
implicit none
|
||||
|
||||
integer, parameter :: istate=1
|
||||
character*(2048) :: format
|
||||
character*(2048) :: fmt
|
||||
integer :: i, n_elements, j, k
|
||||
integer, allocatable :: list(:,:)
|
||||
|
||||
@ -19,24 +19,24 @@ subroutine write_champ_csf
|
||||
! Determinants
|
||||
write(iunit, '(A, I10)') 'determinants', N_det
|
||||
|
||||
write(format,*) '(', N_det, '(F12.8, X))'
|
||||
write(iunit, format) psi_coef(1:N_det,istate)
|
||||
write(fmt,*) '(', N_det, '(F12.8, X))'
|
||||
write(iunit, fmt) psi_coef(1:N_det,istate)
|
||||
|
||||
write(format,*) '( ', elec_alpha_num, '(I4,X), 2X, ', elec_beta_num, '(I4,X))'
|
||||
write(fmt,*) '( ', elec_alpha_num, '(I4,X), 2X, ', elec_beta_num, '(I4,X))'
|
||||
allocate ( list(bit_kind_size,2) )
|
||||
do i=1, N_det
|
||||
call bitstring_to_list( psi_det(1,1,i), list(1,1), n_elements, N_int)
|
||||
call bitstring_to_list( psi_det(1,2,i), list(1,2), n_elements, N_int)
|
||||
write(iunit,format) list(1:elec_alpha_num,1), list(1:elec_beta_num,2)
|
||||
write(iunit,fmt) list(1:elec_alpha_num,1), list(1:elec_beta_num,2)
|
||||
end do
|
||||
write(iunit, '(A)') 'end'
|
||||
|
||||
! CSF
|
||||
write(iunit, '(A, I10, X, I3)') 'csf', N_csf, N_states
|
||||
|
||||
write(format,*) '(', N_csf, '(F12.8, X))'
|
||||
write(fmt,*) '(', N_csf, '(F12.8, X))'
|
||||
do i=1,N_states
|
||||
write(iunit, format) psi_csf_coef(1:N_csf,i)
|
||||
write(iunit, fmt) psi_csf_coef(1:N_csf,i)
|
||||
end do
|
||||
|
||||
write(iunit, '(A)') 'end'
|
||||
|
Loading…
Reference in New Issue
Block a user