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of promoting the sharing and reuse of software generally.
If the Program specifies that a proxy can decide which future
versions of the GNU General Public License can be used, that proxy's
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to choose that version for the Program.
NO WARRANTY
Later license versions may give you additional or different
permissions. However, no additional obligations are imposed on any
author or copyright holder as a result of your choosing to follow a
later version.
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.
15. Disclaimer of Warranty.
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.
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.
16. Limitation of Liability.
IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING
WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MODIFIES AND/OR CONVEYS
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.
17. Interpretation of Sections 15 and 16.
If the disclaimer of warranty and limitation of liability provided
above cannot be given local legal effect according to their terms,
reviewing courts shall apply local law that most closely approximates
an absolute waiver of all civil liability in connection with the
Program, unless a warranty or assumption of liability accompanies a
copy of the Program in return for a fee.
END OF TERMS AND CONDITIONS
@ -287,15 +628,15 @@ 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
state the exclusion of warranty; and each file should have at least
the "copyright" line and a pointer to where the full notice is found.
{description}
Copyright (C) {year} {fullname}
Quantum Package
Copyright (C) 2018 Anthony Scemama, Emmanuel Giner
This program is free software; you can redistribute it and/or modify
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
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
@ -303,37 +644,31 @@ the "copyright" line and a pointer to where the full notice is found.
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.
You should have received a copy of the GNU General Public License
along with this program. If not, see <http://www.gnu.org/licenses/>.
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:
If the program does terminal interaction, 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'.
Quantum Package Copyright (C) 2018 Anthony Scemam, Emmanuel Giner
This program 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.
parts of the General Public License. Of course, your program's commands
might be different; for a GUI interface, you would use an "about box".
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:
You should also get your employer (if you work as a programmer) or school,
if any, to sign a "copyright disclaimer" for the program, if necessary.
For more information on this, and how to apply and follow the GNU GPL, see
<http://www.gnu.org/licenses/>.
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.
The GNU 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. But first, please read
<http://www.gnu.org/philosophy/why-not-lgpl.html>.

6
bin/qp_gaspi_run
View File

@ -1,6 +0,0 @@
#!/bin/bash
QP_ROOT=$( cd $(dirname "${BASH_SOURCE}")/.. ; pwd -P )
source $HOME/.bashrc
source $QP_ROOT/quantum_package.rc
exec $QP_ROOT/ocaml/qp_run $@

63
config/ifort_debug.cfg Normal file
View File

@ -0,0 +1,63 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 1 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FC : -traceback
FCFLAGS : -xAVX -O2 -ip -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -xSSE2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE4.2 -C -fpe0
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

8
configure vendored
View File

@ -66,7 +66,6 @@ d_dependency = {
"python": [],
"ninja": ["g++", "python"],
"make": [],
"p_graphviz": ["python"],
"bats": [],
"gmp" : ["make", "g++"]
}
@ -152,11 +151,6 @@ f77zmq = Info(
description=' F77-ZeroMQ',
default_path=join(QP_ROOT_LIB, "libf77zmq.a") )
p_graphviz = Info(
url='https://github.com/xflr6/graphviz/archive/master.tar.gz',
description=' Python library for graphviz',
default_path=join(QP_ROOT_INSTALL, "p_graphviz"))
bats = Info(
url='https://github.com/sstephenson/bats/archive/master.tar.gz',
description=' Bash Automated Testing System',
@ -165,7 +159,7 @@ bats = Info(
d_info = dict()
for m in ["ocaml", "m4", "curl", "zlib", "patch", "irpf90", "docopt",
"resultsFile", "ninja", "emsl", "ezfio", "p_graphviz",
"resultsFile", "ninja", "emsl", "ezfio",
"zeromq", "f77zmq", "bats", "gmp"]:
exec ("d_info['{0}']={0}".format(m))

2
docs/source/Makefile Normal file
View File

@ -0,0 +1,2 @@
default:
make -C ../ html

2
docs/source/interfaces.rst
View File

@ -18,7 +18,7 @@ FCIDUMP
.. _Molden: http://cheminf.cmbi.ru.nl/molden/
.. _GAMESS: https://www.msg.chem.iastate.edu/gamess/
.. _QMC=Chem: https://github.com/scemama/qmcchem
.. _QMC=Chem: https://gitlab.com/scemama/qmcchem
.. _CHAMP: https://www.utwente.nl/en/tnw/ccp/research/CHAMP.html
.. _NECI: https://github.com/ghb24/NECI_STABLE
.. _Dice: https://sanshar.github.io/Dice/

7
docs/source/intro.rst
View File

@ -25,15 +25,16 @@ their own programs.
The |qp| has been designed specifically for sCI, so all the
algorithms which are programmed are not adapted to run SCF or DFT calculations
on thousands of atoms.
on thousands of atoms. Currently, the systems targeted have less than 500
molecular orbitals.
The |qp| is *not* a massive production code. For conventional
methods such as Hartree-Fock CISD or MP2, the users are recommended to use the
methods such as Hartree-Fock, CISD or MP2, the users are recommended to use the
existing standard production codes which are designed to make these methods run
fast. Again, the role of the |qp| is to make life simple for the
developer. Once a new method is developed and tested, the developer is encouraged
to consider re-expressing it with an integral-driven formulation, and to
implement the new method is open-source production codes, such as `NWChem`_
implement the new method in open-source production codes, such as `NWChem`_
or `GAMESS`_.

7
docs/source/programming.rst
View File

@ -1,2 +1,5 @@
Programming the Quantum Package
===============================
Programming in the Quantum Package
==================================
.. include:: work.rst

0
ocaml/test_atom.ml → ocaml/tests/test_atom.ml
View File

0
ocaml/test_basis.ml → ocaml/tests/test_basis.ml
View File

0
ocaml/test_bitlist.ml → ocaml/tests/test_bitlist.ml
View File

0
ocaml/test_determinants.ml → ocaml/tests/test_determinants.ml
View File

0
ocaml/test_elements.ml → ocaml/tests/test_elements.ml
View File

0
ocaml/test_excitation.ml → ocaml/tests/test_excitation.ml
View File

0
ocaml/test_gto.ml → ocaml/tests/test_gto.ml
View File

0
ocaml/test_message.ml → ocaml/tests/test_message.ml
View File

0
ocaml/test_mo_label.ml → ocaml/tests/test_mo_label.ml
View File

0
ocaml/test_molecule.ml → ocaml/tests/test_molecule.ml
View File

0
ocaml/test_point3d.ml → ocaml/tests/test_point3d.ml
View File

38
ocaml/tests/test_progress_bar.ml Normal file
View File

@ -0,0 +1,38 @@
open Core
let test1 () =
let bar =
Progress_bar.init ~title:"Title" ~start_value:2. ~end_value:23. ~bar_length:30
in
let rec loop bar = function
| i when i = 24 -> ()
| i ->
let x =
Float.of_int i
in
let bar =
Progress_bar.update ~cur_value:x bar
|> Progress_bar.display
in
Unix.sleep 1 ;
loop bar (i+1)
in
loop bar 2
let test2 () =
let bar =
Progress_bar.init ~title:"Title" ~start_value:2. ~end_value:23. ~bar_length:30
in
let rec loop bar = function
| i when i = 24 -> ()
| i ->
let bar =
Progress_bar.increment bar
|> Progress_bar.display
in
Unix.sleep 1 ;
loop bar (i+1)
in
loop bar 2
let () = test2 ()

0
ocaml/test_pseudo.ml → ocaml/tests/test_pseudo.ml
View File

15
ocaml/tests/test_pub.py Executable file
View File

@ -0,0 +1,15 @@
#!/usr/bin/python
import zmq
import sys, os
def main():
context = zmq.Context()
socket = context.socket(zmq.SUB)
socket.connect("tcp://127.0.0.1:41280")
socket.setsockopt(zmq.SUBSCRIBE, "")
while True:
print socket.recv()
if __name__ == '__main__':
main()

0
ocaml/test_queuing_system.ml → ocaml/tests/test_queuing_system.ml
View File

0
ocaml/test_symmetry.ml → ocaml/tests/test_symmetry.ml
View File

0
ocaml/test_task_server.ml → ocaml/tests/test_task_server.ml
View File

0
ocaml/test_task_server.py → ocaml/tests/test_task_server.py
View File

0
plugins/All_singles/tree_dependency.png
View File

23
plugins/Bk/EZFIO.cfg
View File

@ -1,23 +0,0 @@
[energy]
type: double precision
doc: Calculated energy
interface: ezfio
[thresh_dressed_ci]
type: Threshold
doc: Threshold on the convergence of the dressed CI energy
interface: ezfio,provider,ocaml
default: 1.e-5
[n_it_max_dressed_ci]
type: Strictly_positive_int
doc: Maximum number of dressed CI iterations
interface: ezfio,provider,ocaml
default: 10
[h0_type]
type: Perturbation
doc: Type of zeroth-order Hamiltonian [ EN | Barycentric ]
interface: ezfio,provider,ocaml
default: EN

2
plugins/Bk/NEEDED_CHILDREN_MODULES
View File

@ -1,2 +0,0 @@
Bitmask dress_zmq DavidsonDressed Generators_full Selectors_full

12
plugins/Bk/README.rst
View File

@ -1,12 +0,0 @@
==
Bk
==
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.

26
plugins/Bk/bk.irp.f
View File

@ -1,26 +0,0 @@
program bk
implicit none
BEGIN_DOC
! Shifted-Bk method
END_DOC
read_wf = .True.
state_following = .True.
TOUCH read_wf state_following
call run()
end
subroutine run
implicit none
call diagonalize_ci_dressed
integer :: istate
print *, 'Bk Energy'
print *, '---------'
print *, ''
do istate = 1,N_states
print *, istate, CI_energy_dressed(istate)
enddo
! call save_wavefunction
call ezfio_set_bk_energy(ci_energy_dressed(1))
end

66
plugins/Bk/dressing.irp.f
View File

@ -1,66 +0,0 @@
BEGIN_PROVIDER [ double precision, fock_diag_tmp_, (2,mo_tot_num+1,Nproc) ]
&BEGIN_PROVIDER [ integer, current_generator_, (Nproc) ]
implicit none
BEGIN_DOC
! Temporary arrays for speedup
END_DOC
current_generator_(:) = 0
END_PROVIDER
subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
use bitmasks
implicit none
BEGIN_DOC
!delta_ij_loc(:,:,1) : dressing column for H
!delta_ij_loc(:,:,2) : dressing column for S2
!minilist : indices of determinants connected to alpha ( in psi_det_sorted )
!n_minilist : size of minilist
!alpha : alpha determinant
END_DOC
integer, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc, i_gen
integer(bit_kind), intent(in) :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist)
integer,intent(in) :: minilist(n_minilist)
double precision, intent(inout) :: delta_ij_loc(Nstates,Ndet,2)
integer :: j, j_mini, i_state
double precision :: c_alpha(N_states), h_alpha_alpha, hdress, sdress
double precision :: i_h_alpha, i_s_alpha, alpha_h_psi(N_states)
double precision, external :: diag_H_mat_elem_fock
if(current_generator_(iproc) /= i_gen) then
current_generator_(iproc) = i_gen
call build_fock_tmp(fock_diag_tmp_(1,1,iproc),psi_det_generators(1,1,i_gen),N_int)
end if
h_alpha_alpha = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int)
call i_H_psi_minilist(alpha,det_minilist,minilist,n_minilist,psi_coef,N_int,n_minilist,size(psi_coef,1),N_states,alpha_h_psi)
do i_state=1,N_states
if (h_alpha_alpha - dress_e0_denominator(i_state) > 0.1d0 ) then
c_alpha(i_state) = alpha_h_psi(i_state) / &
(dress_e0_denominator(i_state) - h_alpha_alpha)
else
c_alpha(i_state) = 0.d0
endif
enddo
do j_mini=1,n_minilist
j = minilist(j_mini)
call i_H_j (det_minilist(1,1,j_mini),alpha,N_int,i_h_alpha)
call get_s2(det_minilist(1,1,j_mini),alpha,N_int,i_s_alpha)
do i_state=1,N_states
hdress = c_alpha(i_state) * i_h_alpha
sdress = c_alpha(i_state) * i_s_alpha
!$OMP ATOMIC
delta_ij_loc(i_state,j,1) = delta_ij_loc(i_state,j,1) + hdress
!$OMP ATOMIC
delta_ij_loc(i_state,j,2) = delta_ij_loc(i_state,j,2) + sdress
enddo
enddo
end subroutine

58
plugins/Bk/extra_functions.irp.f
View File

@ -1,58 +0,0 @@
BEGIN_PROVIDER [ integer, N_dress_int_buffer ]
&BEGIN_PROVIDER [ integer, N_dress_double_buffer ]
&BEGIN_PROVIDER [ integer, N_dress_det_buffer ]
implicit none
N_dress_int_buffer = 1
N_dress_double_buffer = 1
N_dress_det_buffer = 1
END_PROVIDER
subroutine delta_ij_done()
BEGIN_DOC
! This subroutine is executed on the master when the dressing has been computed,
! before the diagonalization.
END_DOC
end
subroutine dress_pulled(ind, int_buf, double_buf, det_buf, N_buf)
use bitmasks
implicit none
BEGIN_DOC
! Dress the contributions pulled from the slave.
END_DOC
integer, intent(in) :: ind, N_buf(3)
integer, intent(in) :: int_buf(*)
double precision, intent(in) :: double_buf(*)
integer(bit_kind), intent(in) :: det_buf(N_int,2,*)
end
subroutine generator_start(i_gen, iproc)
implicit none
BEGIN_DOC
! This subroutine is executed on the slave before computing the contribution of a generator.
END_DOC
integer, intent(in) :: i_gen, iproc
integer :: i
end
subroutine generator_done(i_gen, int_buf, double_buf, det_buf, N_buf, iproc)
implicit none
BEGIN_DOC
! This subroutine is executed on the slave after computing the contribution of a generator.
END_DOC
integer, intent(in) :: i_gen, iproc
integer, intent(out) :: int_buf(N_dress_int_buffer), N_buf(3)
double precision, intent(out) :: double_buf(N_dress_double_buffer)
integer(bit_kind), intent(out) :: det_buf(N_int, 2, N_dress_det_buffer)
N_buf(:) = 1
int_buf(:) = 0
double_buf(:) = 0.d0
det_buf(:,:,:) = 0
end

15
plugins/CAS_SD_ZMQ/EZFIO.cfg
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@ -1,15 +0,0 @@
[energy]
type: double precision
doc: Calculated CAS-SD energy
interface: ezfio
[energy_pt2]
type: double precision
doc: Calculated selected CAS-SD energy with PT2 correction
interface: ezfio
[do_ddci]
type: logical
doc: If true, remove purely inactive double excitations
interface: ezfio,provider,ocaml
default: False

2
plugins/CAS_SD_ZMQ/NEEDED_CHILDREN_MODULES
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@ -1,2 +0,0 @@
Generators_CAS Perturbation Selectors_CASSD ZMQ DavidsonUndressed

14
plugins/CAS_SD_ZMQ/README.rst
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@ -1,14 +0,0 @@
==========
CAS_SD_ZMQ
==========
Selected CAS+SD module with Zero-MQ parallelization.
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.

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plugins/CAS_SD_ZMQ/cassd_zmq.irp.f
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@ -1,230 +0,0 @@
program cassd_zmq
implicit none
integer :: i,j,k
double precision, allocatable :: pt2(:)
integer :: degree
integer :: n_det_before, to_select
double precision :: threshold_davidson_in
double precision :: error(N_states)
allocate (pt2(N_states))
double precision :: hf_energy_ref
logical :: has
integer :: N_states_p
character*(512) :: fmt
character*(8) :: pt2_string
pt2 = -huge(1.d0)
error = 0.d0
threshold_davidson_in = threshold_davidson
threshold_davidson = threshold_davidson_in * 100.d0
SOFT_TOUCH threshold_davidson
if (do_pt2) then
pt2_string = ' '
else
pt2_string = '(approx)'
endif
call diagonalize_CI
call save_wavefunction
call ezfio_has_hartree_fock_energy(has)
if (has) then
call ezfio_get_hartree_fock_energy(hf_energy_ref)
else
hf_energy_ref = ref_bitmask_energy
endif
if (N_det > N_det_max) then
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = N_det_max
soft_touch N_det psi_det psi_coef
call diagonalize_CI
call save_wavefunction
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
do k=1,N_states
print*,'State ',k
print *, 'PT2 = ', pt2(k)
print *, 'E = ', CI_energy(k)
print *, 'E+PT2 = ', CI_energy(k) + pt2(k)
print *, '-----'
enddo
endif
double precision :: E_CI_before(N_states)
if (.True.) then ! Avoid pre-calculation of CI_energy
E_CI_before(1:N_states) = CI_energy(1:N_states)
endif
n_det_before = 0
double precision :: correlation_energy_ratio
correlation_energy_ratio = 0.d0
if (.True.) then ! Avoid pre-calculation of CI_energy
do while ( &
(N_det < N_det_max) .and. &
(maxval(abs(pt2(1:N_states))) > pt2_max) .and. &
(correlation_energy_ratio <= correlation_energy_ratio_max) &
)
write(*,'(A)') '--------------------------------------------------------------------------------'
correlation_energy_ratio = (CI_energy(1) - hf_energy_ref) / &
(E_CI_before(1) + pt2(1) - hf_energy_ref)
correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print*, 'correlation_ratio = ', correlation_energy_ratio
do k=1, N_states
print*,'State ',k
print *, 'PT2 = ', pt2(k)
print *, 'E = ', CI_energy(k)
print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k)
enddo
print *, '-----'
if(N_states.gt.1)then
print*,'Variational Energy difference'
do i = 2, N_states
print*,'Delta E = ',CI_energy(i) - CI_energy(1)
enddo
endif
if(N_states.gt.1)then
print*,'Variational + perturbative Energy difference'
do i = 2, N_states
print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
enddo
endif
E_CI_before(1:N_states) = CI_energy(1:N_states)
n_det_before = N_det
to_select = N_det
to_select = max(N_det, to_select)
to_select = min(to_select, N_det_max-n_det_before)
call ZMQ_selection(to_select, pt2)
N_states_p = min(N_det,N_states)
print *, ''
print '(A,I12)', 'Summary at N_det = ', N_det
print '(A)', '-----------------------------------'
print *, ''
call write_double(6,correlation_energy_ratio, 'Correlation ratio')
print *, ''
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
write(*,fmt)
write(fmt,*) '(12X,', N_states_p, '(6X,A7,1X,I6,10X))'
write(*,fmt) ('State',k, k=1,N_states_p)
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
write(*,fmt)
write(fmt,*) '(A12,', N_states_p, '(1X,F14.8,15X))'
write(*,fmt) '# E ', E_CI_before(1:N_states_p)
if (N_states_p > 1) then
write(*,fmt) '# Excit. (au)', E_CI_before(1:N_states_p)-E_CI_before(1)
write(*,fmt) '# Excit. (eV)', (E_CI_before(1:N_states_p)-E_CI_before(1))*27.211396641308d0
endif
write(fmt,*) '(A12,', 2*N_states_p, '(1X,F14.8))'
write(*,fmt) '# PT2'//pt2_string, (pt2(k), error(k), k=1,N_states_p)
write(*,'(A)') '#'
write(*,fmt) '# E+PT2 ', (E_CI_before(k)+pt2(k),error(k), k=1,N_states_p)
if (N_states_p > 1) then
write(*,fmt) '# Excit. (au)', ( (E_CI_before(k)+pt2(k)-E_CI_before(1)-pt2(1)), &
dsqrt(error(k)*error(k)+error(1)*error(1)), k=1,N_states_p)
write(*,fmt) '# Excit. (eV)', ( (E_CI_before(k)+pt2(k)-E_CI_before(1)-pt2(1))*27.211396641308d0, &
dsqrt(error(k)*error(k)+error(1)*error(1))*27.211396641308d0, k=1,N_states_p)
endif
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
write(*,fmt)
print *, ''
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print*, 'correlation_ratio = ', correlation_energy_ratio
do k=1, N_states_p
print*,'State ',k
print *, 'PT2 = ', pt2(k)
print *, 'E = ', E_CI_before(k)
print *, 'E+PT2'//pt2_string//' = ', E_CI_before(k)+pt2(k), ' +/- ', error(k)
enddo
print *, '-----'
if(N_states.gt.1)then
print *, 'Variational Energy difference (au | eV)'
do i=2, N_states_p
print*,'Delta E = ', (E_CI_before(i) - E_CI_before(1)), &
(E_CI_before(i) - E_CI_before(1)) * 27.211396641308d0
enddo
print *, '-----'
print*, 'Variational + perturbative Energy difference (au | eV)'
do i=2, N_states_p
print*,'Delta E = ', (E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))), &
(E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))) * 27.211396641308d0
enddo
endif
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
if (N_det >= N_det_max) then
threshold_davidson = threshold_davidson_in
end if
call diagonalize_CI
call save_wavefunction
call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
enddo
endif
if (N_det < N_det_max) then
threshold_davidson = threshold_davidson_in
call diagonalize_CI
call save_wavefunction
call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
endif
integer :: exc_max, degree_min
exc_max = 0
print *, 'CAS determinants : ', N_det_cas
do i=1,min(N_det_cas,20)
do k=i,N_det_cas
call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
exc_max = max(exc_max,degree)
enddo
print *, psi_cas_coef(i,:)
call debug_det(psi_cas(1,1,i),N_int)
print *, ''
enddo
print *, 'Max excitation degree in the CAS :', exc_max
if(do_pt2)then
print*,'Last iteration only to compute the PT2'
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
threshold_generators = max(threshold_generators,threshold_generators_pt2)
TOUCH threshold_selectors threshold_generators
E_CI_before(1:N_states) = CI_energy(1:N_states)
call ZMQ_selection(0, pt2)
print *, 'Final step'
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
do k=1,N_states
print *, 'State', k
print *, 'PT2 = ', pt2(k)
print *, 'E = ', E_CI_before(k)
print *, 'E+PT2 = ', E_CI_before(k)+pt2(k)
print *, '-----'
enddo
call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1))
endif
end

11
plugins/CAS_SD_ZMQ/energy.irp.f
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@ -1,11 +0,0 @@
BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
implicit none
BEGIN_DOC
! E0 in the denominator of the PT2
END_DOC
pt2_E0_denominator(1:N_states) = CI_electronic_energy(1:N_states)
! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')
END_PROVIDER

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plugins/CAS_SD_ZMQ/run_selection_slave.irp.f
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subroutine run_selection_slave(thread,iproc,energy)
use f77_zmq
use selection_types
implicit none
double precision, intent(in) :: energy(N_states)
integer, intent(in) :: thread, iproc
integer :: rc, i
integer :: worker_id, task_id(1), ctask, ltask
character*(512) :: task
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer(ZMQ_PTR), external :: new_zmq_push_socket
integer(ZMQ_PTR) :: zmq_socket_push
type(selection_buffer) :: buf, buf2
logical :: done
double precision :: pt2(N_states)
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
integer, external :: connect_to_taskserver
if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
return
endif
zmq_socket_push = new_zmq_push_socket(thread)
buf%N = 0
ctask = 1
pt2 = 0d0
do
integer, external :: get_task_from_taskserver
if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task) == -1) then
exit
endif
done = task_id(ctask) == 0
if (done) then
ctask = ctask - 1
else
integer :: i_generator, N
read (task,*) i_generator, N
if(buf%N == 0) then
! Only first time
call create_selection_buffer(N, N*2, buf)
call create_selection_buffer(N, N*3, buf2)
else
if(N /= buf%N) stop "N changed... wtf man??"
end if
call select_connected(i_generator,energy,pt2,buf)
endif
integer, external :: task_done_to_taskserver
if(done .or. ctask == size(task_id)) then
if(buf%N == 0 .and. ctask > 0) stop "uninitialized selection_buffer"
do i=1, ctask
if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i)) == -1) then
call sleep(1)
if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i)) == -1) then
done = .True.
ctask = 0
exit
endif
endif
end do
if(ctask > 0) then
call push_selection_results(zmq_socket_push, pt2, buf, task_id(1), ctask)
do i=1,buf%cur
call add_to_selection_buffer(buf2, buf%det(1,1,i), buf%val(i))
enddo
call sort_selection_buffer(buf2)
buf%mini = buf2%mini
pt2 = 0d0
buf%cur = 0
end if
ctask = 0
end if
if(done) exit
ctask = ctask + 1
end do
integer, external :: disconnect_from_taskserver
if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then
continue
endif
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_push_socket(zmq_socket_push,thread)
end subroutine
subroutine push_selection_results(zmq_socket_push, pt2, b, task_id, ntask)
use f77_zmq
use selection_types
implicit none
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
double precision, intent(in) :: pt2(N_states)
type(selection_buffer), intent(inout) :: b
integer, intent(in) :: ntask, task_id(*)
integer :: rc
call sort_selection_buffer(b)
rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)
if(rc /= 4) stop "push"
rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_states, ZMQ_SNDMORE)
if(rc /= 8*N_states) stop "push"
rc = f77_zmq_send( zmq_socket_push, b%val(1), 8*b%cur, ZMQ_SNDMORE)
if(rc /= 8*b%cur) stop "push"
rc = f77_zmq_send( zmq_socket_push, b%det(1,1,1), bit_kind*N_int*2*b%cur, ZMQ_SNDMORE)
if(rc /= bit_kind*N_int*2*b%cur) stop "push"
rc = f77_zmq_send( zmq_socket_push, ntask, 4, ZMQ_SNDMORE)
if(rc /= 4) stop "push"
rc = f77_zmq_send( zmq_socket_push, task_id(1), ntask*4, 0)
if(rc /= 4*ntask) stop "push"
! Activate is zmq_socket_push is a REQ
IRP_IF ZMQ_PUSH
IRP_ELSE
rc = f77_zmq_recv( zmq_socket_push, task_id(1), ntask*4, 0)
IRP_ENDIF
end subroutine
subroutine pull_selection_results(zmq_socket_pull, pt2, val, det, N, task_id, ntask)
use f77_zmq
use selection_types
implicit none
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
double precision, intent(inout) :: pt2(N_states)
double precision, intent(out) :: val(*)
integer(bit_kind), intent(out) :: det(N_int, 2, *)
integer, intent(out) :: N, ntask, task_id(*)
integer :: rc, rn, i
rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0)
if(rc /= 4) stop "pull"
rc = f77_zmq_recv( zmq_socket_pull, pt2, N_states*8, 0)
if(rc /= 8*N_states) stop "pull"
rc = f77_zmq_recv( zmq_socket_pull, val(1), 8*N, 0)
if(rc /= 8*N) stop "pull"
rc = f77_zmq_recv( zmq_socket_pull, det(1,1,1), bit_kind*N_int*2*N, 0)
if(rc /= bit_kind*N_int*2*N) stop "pull"
rc = f77_zmq_recv( zmq_socket_pull, ntask, 4, 0)
if(rc /= 4) stop "pull"
rc = f77_zmq_recv( zmq_socket_pull, task_id(1), ntask*4, 0)
if(rc /= 4*ntask) stop "pull"
! Activate is zmq_socket_pull is a REP
IRP_IF ZMQ_PUSH
IRP_ELSE
rc = f77_zmq_send( zmq_socket_pull, task_id(1), ntask*4, 0)
IRP_ENDIF
end subroutine

1344
plugins/CAS_SD_ZMQ/selection.irp.f
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82
plugins/CAS_SD_ZMQ/selection_buffer.irp.f
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subroutine create_selection_buffer(N, siz, res)
use selection_types
implicit none
integer, intent(in) :: N, siz
type(selection_buffer), intent(out) :: res
allocate(res%det(N_int, 2, siz), res%val(siz))
res%val = 0d0
res%det = 0_8
res%N = N
res%mini = 0d0
res%cur = 0
end subroutine
subroutine delete_selection_buffer(b)
use selection_types
implicit none
type(selection_buffer), intent(inout) :: b
if (allocated(b%det)) then
deallocate(b%det)
endif
if (allocated(b%val)) then
deallocate(b%val)
endif
end
subroutine add_to_selection_buffer(b, det, val)
use selection_types
implicit none
type(selection_buffer), intent(inout) :: b
integer(bit_kind), intent(in) :: det(N_int, 2)
double precision, intent(in) :: val
integer :: i
if(dabs(val) >= b%mini) then
b%cur += 1
b%det(:,:,b%cur) = det(:,:)
b%val(b%cur) = val
if(b%cur == size(b%val)) then
call sort_selection_buffer(b)
end if
end if
end subroutine
subroutine sort_selection_buffer(b)
use selection_types
implicit none
type(selection_buffer), intent(inout) :: b
double precision, allocatable :: vals(:), absval(:)
integer, allocatable :: iorder(:)
integer(bit_kind), allocatable :: detmp(:,:,:)
integer :: i, nmwen
logical, external :: detEq
nmwen = min(b%N, b%cur)
allocate(iorder(b%cur), detmp(N_int, 2, nmwen), absval(b%cur), vals(nmwen))
absval = -dabs(b%val(:b%cur))
do i=1,b%cur
iorder(i) = i
end do
call dsort(absval, iorder, b%cur)
do i=1, nmwen
detmp(:,:,i) = b%det(:,:,iorder(i))
vals(i) = b%val(iorder(i))
end do
b%det(:,:,:nmwen) = detmp(:,:,:)
b%det(:,:,nmwen+1:) = 0_bit_kind
b%val(:nmwen) = vals(:)
b%val(nmwen+1:) = 0d0
b%mini = max(b%mini,dabs(b%val(b%N)))
b%cur = nmwen
end subroutine

94
plugins/CAS_SD_ZMQ/selection_cassd_slave.irp.f
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@ -1,94 +0,0 @@
program prog_selection_slave
implicit none
BEGIN_DOC
! Helper program to compute the PT2 in distributed mode.
END_DOC
read_wf = .False.
distributed_davidson = .False.
SOFT_TOUCH read_wf distributed_davidson
call provide_everything
call switch_qp_run_to_master
call run_wf
end
subroutine provide_everything
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
PROVIDE pt2_e0_denominator mo_tot_num N_int
end
subroutine run_wf
use f77_zmq
implicit none
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
double precision :: energy(N_states)
character*(64) :: states(4)
integer :: rc, i
integer, external :: zmq_get_psi
call provide_everything
zmq_context = f77_zmq_ctx_new ()
states(1) = 'selection'
states(2) = 'davidson'
states(3) = 'pt2'
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
do
call wait_for_states(states,zmq_state,4)
if(trim(zmq_state) == 'Stopped') then
exit
else if (trim(zmq_state) == 'selection') then
! Selection
! ---------
print *, 'Selection'
if (zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states) == -1) cycle
!$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num()
call run_selection_slave(0, i, energy)
!$OMP END PARALLEL
print *, 'Selection done'
else if (trim(zmq_state) == 'davidson') then
! Davidson
! --------
print *, 'Davidson'
if (zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states) == -1) cycle
call omp_set_nested(.True.)
call davidson_slave_tcp(0)
call omp_set_nested(.False.)
print *, 'Davidson done'
else if (trim(zmq_state) == 'pt2') then
! PT2
! ---
print *, 'PT2'
if (zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states) == -1) cycle
!$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num()
call run_selection_slave(0, i, energy)
!$OMP END PARALLEL
print *, 'PT2 done'
endif
end do
end

9
plugins/CAS_SD_ZMQ/selection_types.f90
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@ -1,9 +0,0 @@
module selection_types
type selection_buffer
integer :: N, cur
integer(8), allocatable :: det(:,:,:)
double precision, allocatable :: val(:)
double precision :: mini
endtype
end module

109
plugins/CAS_SD_ZMQ/target_pt2_ratio_cassd.irp.f
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@ -1,109 +0,0 @@
program fci_zmq
implicit none
integer :: i,j,k
logical, external :: detEq
double precision, allocatable :: pt2(:)
integer :: Nmin, Nmax
integer :: n_det_before, to_select
double precision :: threshold_davidson_in, ratio, E_ref
double precision, allocatable :: psi_coef_ref(:,:)
integer(bit_kind), allocatable :: psi_det_ref(:,:,:)
allocate (pt2(N_states))
pt2 = 1.d0
threshold_davidson_in = threshold_davidson
threshold_davidson = threshold_davidson_in * 100.d0
SOFT_TOUCH threshold_davidson
! Stopping criterion is the PT2max
double precision :: E_CI_before(N_states)
do while (dabs(pt2(1)) > pt2_max)
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
do k=1, N_states
print*,'State ',k
print *, 'PT2 = ', pt2(k)
print *, 'E = ', CI_energy(k)
print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k)
enddo
print *, '-----'
E_CI_before(1:N_states) = CI_energy(1:N_states)
call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
n_det_before = N_det
to_select = N_det
to_select = max(64-to_select, to_select)
call ZMQ_selection(to_select, pt2)
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
call diagonalize_CI
call save_wavefunction
call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
enddo
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
threshold_generators = max(threshold_generators,threshold_generators_pt2)
threshold_davidson = threshold_davidson_in
TOUCH threshold_selectors threshold_generators threshold_davidson
call diagonalize_CI
call ZMQ_selection(0, pt2)
E_ref = CI_energy(1) + pt2(1)
print *, 'Est FCI = ', E_ref
Nmax = N_det
Nmin = 2
allocate (psi_coef_ref(size(psi_coef_sorted,1),size(psi_coef_sorted,2)))
allocate (psi_det_ref(N_int,2,size(psi_det_sorted,3)))
psi_coef_ref = psi_coef_sorted
psi_det_ref = psi_det_sorted
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
TOUCH psi_coef psi_det
do while (Nmax-Nmin > 1)
psi_coef = psi_coef_ref
psi_det = psi_det_ref
TOUCH psi_det psi_coef
call diagonalize_CI
ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy)
if (ratio < var_pt2_ratio) then
Nmin = N_det
else
Nmax = N_det
psi_coef_ref = psi_coef
psi_det_ref = psi_det
TOUCH psi_det psi_coef
endif
N_det = Nmin + (Nmax-Nmin)/2
print *, '-----'
print *, 'Det min, Det max: ', Nmin, Nmax
print *, 'Ratio : ', ratio, ' ~ ', var_pt2_ratio
print *, 'N_det = ', N_det
print *, 'E = ', CI_energy(1)
call save_wavefunction
enddo
call ZMQ_selection(0, pt2)
print *, '------'
print *, 'HF_energy = ', HF_energy
print *, 'Est FCI = ', E_ref
print *, 'E = ', CI_energy(1)
print *, 'PT2 = ', pt2(1)
print *, 'E+PT2 = ', CI_energy(1)+pt2(1)
E_CI_before(1:N_states) = CI_energy(1:N_states)
call save_wavefunction
call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1))
end

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62
plugins/CIS/super_ci.irp.f
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program cis
implicit none
integer :: i
call super_CI
end
subroutine super_CI
implicit none
double precision :: E, delta_E, delta_D, E_min
integer :: k
character :: save_char
call write_time(6)
write(6,'(A4,X,A16, X, A16, X, A16 )') &
'====','================','================','================'
write(6,'(A4,X,A16, X, A16, X, A16 )') &
' N ', 'Energy ', 'Energy diff ', 'Save '
write(6,'(A4,X,A16, X, A16, X, A16 )') &
'====','================','================','================'
E = HF_energy + 1.d0
delta_D = 0.d0
E_min = HF_energy
FREE psi_det psi_coef
call clear_mo_map
N_det = 1
SOFT_TOUCH N_det
mo_coef = eigenvectors_fock_matrix_mo
TOUCH mo_coef
do k=1,n_it_scf_max
delta_E = HF_energy - E
E = HF_energy
if (E < E_min) then
call save_mos
save_char = 'X'
else
save_char = ' '
endif
E_min = min(E,E_min)
write(6,'(I4,X,F16.10, X, F16.10, X, A8 )') &
k, E, delta_E, save_char
if ( (delta_E < 0.d0).and.(dabs(delta_E) < thresh_scf) ) then
exit
endif
call H_apply_cis
call diagonalize_CI
call set_natural_mos
FREE psi_det psi_coef
call clear_mo_map
N_det = 1
SOFT_TOUCH N_det
mo_coef = eigenvectors_fock_matrix_mo
TOUCH mo_coef
enddo
write(6,'(A4,X,A16, X, A16, X, A16 )') &
'====','================','================','================'
call write_time(6)
end

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1
plugins/Casino/NEEDED_CHILDREN_MODULES
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Determinants DavidsonUndressed

27
plugins/Casino/README.rst
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======
Casino
======
Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
`prog_save_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Casino/save_for_casino.irp.f#L266>`_
Undocumented
`save_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Casino/save_for_casino.irp.f#L1>`_
Undocumented
Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_

268
plugins/Casino/save_for_casino.irp.f
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subroutine save_casino
use bitmasks
implicit none
character*(128) :: message
integer :: getUnitAndOpen, iunit
integer, allocatable :: itmp(:)
integer :: n_ao_new
double precision, allocatable :: rtmp(:)
PROVIDE ezfio_filename
iunit = getUnitAndOpen('gwfn.data','w')
print *, 'Title?'
read(*,*) message
write(iunit,'(A)') trim(message)
write(iunit,'(A)') ''
write(iunit,'(A)') 'BASIC_INFO'
write(iunit,'(A)') '----------'
write(iunit,'(A)') 'Generated by:'
write(iunit,'(A)') 'Quantum package'
write(iunit,'(A)') 'Method:'
print *, 'Method?'
read(*,*) message
write(iunit,'(A)') trim(message)
write(iunit,'(A)') 'DFT Functional:'
write(iunit,'(A)') 'none'
write(iunit,'(A)') 'Periodicity:'
write(iunit,'(A)') '0'
write(iunit,'(A)') 'Spin unrestricted:'
write(iunit,'(A)') '.false.'
write(iunit,'(A)') 'nuclear-nuclear repulsion energy (au/atom):'
write(iunit,*) nuclear_repulsion
write(iunit,'(A)') 'Number of electrons per primitive cell:'
write(iunit,*) elec_num
write(iunit,*) ''
write(iunit,*) 'GEOMETRY'
write(iunit,'(A)') '--------'
write(iunit,'(A)') 'Number of atoms:'
write(iunit,*) nucl_num
write(iunit,'(A)') 'Atomic positions (au):'
integer :: i
do i=1,nucl_num
write(iunit,'(3(1PE20.13))') nucl_coord(i,1:3)
enddo
write(iunit,'(A)') 'Atomic numbers for each atom:'
! Add 200 if pseudopotential
allocate(itmp(nucl_num))
do i=1,nucl_num
itmp(i) = int(nucl_charge(i))
enddo
write(iunit,'(8(I10))') itmp(1:nucl_num)
deallocate(itmp)
write(iunit,'(A)') 'Valence charges for each atom:'
write(iunit,'(4(1PE20.13))') nucl_charge(1:nucl_num)
write(iunit,'(A)') ''
write(iunit,'(A)') 'BASIS SET'
write(iunit,'(A)') '---------'
write(iunit,'(A)') 'Number of Gaussian centres'
write(iunit,*) nucl_num
write(iunit,'(A)') 'Number of shells per primitive cell'
integer :: icount
icount = 0
do i=1,ao_num
if (ao_l(i) == ao_power(i,1)) then
icount += 1
endif
enddo
write(iunit,*) icount
write(iunit,'(A)') 'Number of basis functions (''AO'') per primitive cell'
icount = 0
do i=1,ao_num
if (ao_l(i) == ao_power(i,1)) then
icount += 2*ao_l(i)+1
endif
enddo
n_ao_new = icount
write(iunit,*) n_ao_new
write(iunit,'(A)') 'Number of Gaussian primitives per primitive cell'
allocate(itmp(ao_num))
integer :: l
l=0
do i=1,ao_num
if (ao_l(i) == ao_power(i,1)) then
l += 1
itmp(l) = ao_prim_num(i)
endif
enddo
write(iunit,'(8(I10))') sum(itmp(1:l))
write(iunit,'(A)') 'Highest shell angular momentum (s/p/d/f... 1/2/3/4...)'
write(iunit,*) maxval(ao_l(1:ao_num))+1
write(iunit,'(A)') 'Code for shell types (s/sp/p/d/f... 1/2/3/4/5...)'
l=0
do i=1,ao_num
if (ao_l(i) == ao_power(i,1)) then
l += 1
if (ao_l(i) > 0) then
itmp(l) = ao_l(i)+2
else
itmp(l) = ao_l(i)+1
endif
endif
enddo
write(iunit,'(8(I10))') itmp(1:l)
write(iunit,'(A)') 'Number of primitive Gaussians in each shell'
l=0
do i=1,ao_num
if (ao_l(i) == ao_power(i,1)) then
l += 1
itmp(l) = ao_prim_num(i)
endif
enddo
write(iunit,'(8(I10))') itmp(1:l)
deallocate(itmp)
write(iunit,'(A)') 'Sequence number of first shell on each centre'
allocate(itmp(nucl_num))
l=0
icount = 1
itmp(icount) = 1
do i=1,ao_num
if (ao_l(i) == ao_power(i,1)) then
l = l+1
if (ao_nucl(i) == icount) then
continue
else if (ao_nucl(i) == icount+1) then
icount += 1
itmp(icount) = l
else
print *, 'Problem in order of centers of basis functions'
stop 1
endif
endif
enddo
! Check
if (icount /= nucl_num) then
print *, 'Error :'
print *, ' icount :', icount
print *, ' nucl_num:', nucl_num
stop 2
endif
write(iunit,'(8(I10))') itmp(1:nucl_num)
deallocate(itmp)
write(iunit,'(A)') 'Exponents of Gaussian primitives'
allocate(rtmp(ao_num))
l=0
do i=1,ao_num
if (ao_l(i) == ao_power(i,1)) then
do j=1,ao_prim_num(i)
l+=1
rtmp(l) = ao_expo(i,ao_prim_num(i)-j+1)
enddo
endif
enddo
write(iunit,'(4(1PE20.13))') rtmp(1:l)
write(iunit,'(A)') 'Normalized contraction coefficients'
l=0
integer :: j
do i=1,ao_num
if (ao_l(i) == ao_power(i,1)) then
do j=1,ao_prim_num(i)
l+=1
rtmp(l) = ao_coef_normalized(i,ao_prim_num(i))
enddo
endif
enddo
write(iunit,'(4(1PE20.13))') rtmp(1:l)
deallocate(rtmp)
write(iunit,'(A)') 'Position of each shell (au)'
l=0
do i=1,ao_num
if (ao_l(i) == ao_power(i,1)) then
write(iunit,'(3(1PE20.13))') nucl_coord( ao_nucl(i), 1:3 )
endif
enddo
write(iunit,'(A)')
write(iunit,'(A)') 'MULTIDETERMINANT INFORMATION'
write(iunit,'(A)') '----------------------------'
write(iunit,'(A)') 'GS'
write(iunit,'(A)') 'ORBITAL COEFFICIENTS'
write(iunit,'(A)') '------------------------'
! Transformation cartesian -> spherical
double precision :: tf2(6,5), tf3(10,7), tf4(15,9)
integer :: check2(3,6), check3(3,10), check4(3,15)
check2(:,1) = (/ 2, 0, 0 /)
check2(:,2) = (/ 1, 1, 0 /)
check2(:,3) = (/ 1, 0, 1 /)
check2(:,4) = (/ 0, 2, 0 /)
check2(:,5) = (/ 0, 1, 1 /)
check2(:,6) = (/ 0, 0, 2 /)
check3(:,1) = (/ 3, 0, 0 /)
check3(:,2) = (/ 2, 1, 0 /)
check3(:,3) = (/ 2, 0, 1 /)
check3(:,4) = (/ 1, 2, 0 /)
check3(:,5) = (/ 1, 1, 1 /)
check3(:,6) = (/ 1, 0, 2 /)
check3(:,7) = (/ 0, 3, 0 /)
check3(:,8) = (/ 0, 2, 1 /)
check3(:,9) = (/ 0, 1, 2 /)
check3(:,10) = (/ 0, 0, 3 /)
check4(:,1) = (/ 4, 0, 0 /)
check4(:,2) = (/ 3, 1, 0 /)
check4(:,3) = (/ 3, 0, 1 /)
check4(:,4) = (/ 2, 2, 0 /)
check4(:,5) = (/ 2, 1, 1 /)
check4(:,6) = (/ 2, 0, 2 /)
check4(:,7) = (/ 1, 3, 0 /)
check4(:,8) = (/ 1, 2, 1 /)
check4(:,9) = (/ 1, 1, 2 /)
check4(:,10) = (/ 1, 0, 3 /)
check4(:,11) = (/ 0, 4, 0 /)
check4(:,12) = (/ 0, 3, 1 /)
check4(:,13) = (/ 0, 2, 2 /)
check4(:,14) = (/ 0, 1, 3 /)
check4(:,15) = (/ 0, 0, 4 /)
! tf2 = (/
! -0.5, 0, 0, -0.5, 0, 1.0, &
! 0, 0, 1.0, 0, 0, 0, &
! 0, 0, 0, 0, 1.0, 0, &
! 0.86602540378443864676, 0, 0, -0.86602540378443864676, 0, 0, &
! 0, 1.0, 0, 0, 0, 0, &
! /)
! tf3 = (/
! 0, 0, -0.67082039324993690892, 0, 0, 0, 0, -0.67082039324993690892, 0, 1.0, &
! -0.61237243569579452455, 0, 0, -0.27386127875258305673, 0, 1.0954451150103322269, 0, 0, 0, 0, &
! 0, -0.27386127875258305673, 0, 0, 0, 0, -0.61237243569579452455, 0, 1.0954451150103322269, 0, &
! 0, 0, 0.86602540378443864676, 0, 0, 0, 0, -0.86602540378443864676, 0, 0, &
! 0, 0, 0, 0, 1.0, 0, 0, 0, 0, 0, &
! 0.790569415042094833, 0, 0, -1.0606601717798212866, 0, 0, 0, 0, 0, 0, &
! 0, 1.0606601717798212866, 0, 0, 0, 0, -0.790569415042094833, 0, 0, 0, &
! /)
! tf4 = (/
! 0.375, 0, 0, 0.21957751641341996535, 0, -0.87831006565367986142, 0, 0, 0, 0, 0.375, 0, -0.87831006565367986142, 0, 1.0, &
! 0, 0, -0.89642145700079522998, 0, 0, 0, 0, -0.40089186286863657703, 0, 1.19522860933439364, 0, 0, 0, 0, 0, &
! 0, 0, 0, 0, -0.40089186286863657703, 0, 0, 0, 0, 0, 0, -0.89642145700079522998, 0, 1.19522860933439364, 0, &
! -0.5590169943749474241, 0, 0, 0, 0, 0.9819805060619657157, 0, 0, 0, 0, 0.5590169943749474241, 0, -0.9819805060619657157, 0, 0, &
! 0, -0.42257712736425828875, 0, 0, 0, 0, -0.42257712736425828875, 0, 1.1338934190276816816, 0, 0, 0, 0, 0, 0, &
! 0, 0, 0.790569415042094833, 0, 0, 0, 0, -1.0606601717798212866, 0, 0, 0, 0, 0, 0, 0, &
! 0, 0, 0, 0, 1.0606601717798212866, 0, 0, 0, 0, 0, 0, -0.790569415042094833, 0, 0, 0, &
! 0.73950997288745200532, 0, 0, -1.2990381056766579701, 0, 0, 0, 0, 0, 0, 0.73950997288745200532, 0, 0, 0, 0, &
! 0, 1.1180339887498948482, 0, 0, 0, 0, -1.1180339887498948482, 0, 0, 0, 0, 0, 0, 0, 0, &
! /)
!
allocate(rtmp(ao_num*mo_tot_num))
l=0
do i=1,mo_tot_num
do j=1,ao_num
l += 1
rtmp(l) = mo_coef(j,i)
enddo
enddo
write(iunit,'(4(1PE20.13))') rtmp(1:l)
deallocate(rtmp)
close(iunit)
end
program prog_save_casino
call save_casino
end

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58
plugins/DensityMatrix/README.rst
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====================
DensityMatrix Module
====================
Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`iunit_two_body_dm_aa <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L2>`_
Temporary files for 2-body dm calculation
`iunit_two_body_dm_ab <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L3>`_
Temporary files for 2-body dm calculation
`iunit_two_body_dm_bb <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L4>`_
Temporary files for 2-body dm calculation
`two_body_dm_diag_aa <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L170>`_
diagonal part of the two body density matrix
`two_body_dm_diag_ab <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L172>`_
diagonal part of the two body density matrix
`two_body_dm_diag_bb <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L171>`_
diagonal part of the two body density matrix
`det_coef_provider <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/det_num.irp.f#L8>`_
Undocumented
`det_num <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/det_num.irp.f#L3>`_
Undocumented
`det_provider <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/det_num.irp.f#L7>`_
Undocumented
Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_

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plugins/DensityMatrix/density_matrix_array.irp.f
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use bitmasks
BEGIN_PROVIDER [ double precision, two_body_dm_aa, (mo_tot_num,mo_tot_num,mo_tot_num,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, two_body_dm_bb, (mo_tot_num,mo_tot_num,mo_tot_num,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, two_body_dm_ab, (mo_tot_num,mo_tot_num,mo_tot_num,mo_tot_num) ]
implicit none
use bitmasks
BEGIN_DOC
! Temporary files for 2-body dm calculation
END_DOC
integer :: getUnitAndOpen
! Compute two body DM in file
integer :: k,l,degree, idx,i,j
integer :: exc(0:2,2,2),n_occ_alpha
double precision :: phase, coef
integer :: h1,h2,p1,p2,s1,s2, e1, e2
double precision :: ck, cl
character*(128), parameter :: f = '(i8,4(x,i5),x,d16.8)'
integer :: istate
two_body_dm_aa = 0.d0
two_body_dm_ab = 0.d0
two_body_dm_bb = 0.d0
istate = 1
! OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,ck,ckl,i,j,e1,e2,cl,phase,h1,p1,h2,p2,s1,s2,occ)
! OMP DO SCHEDULE(dynamic,64)
do k=1,N_det
ck = psi_coef(k,istate)
call bitstring_to_list(psi_det(1,1,k), occ(1,1), n_occ_alpha, N_int)
call bitstring_to_list(psi_det(1,2,k), occ(1,2), n_occ_alpha, N_int)
ckl = psi_coef(k,istate) * psi_coef(k,istate)
do i = 1,elec_alpha_num
e1=occ(i,1)
do j = 1,elec_alpha_num
e2=occ(j,1)
! alpha-alpha
two_body_dm_aa(e1,e2,e1,e2) += 0.5d0*ckl
two_body_dm_aa(e1,e2,e2,e1) -= 0.5d0*ckl
enddo
do j = 1,elec_beta_num
e2=occ(j,2)
! alpha-beta
two_body_dm_ab(e1,e2,e1,e2) += ckl
enddo
enddo
do i = 1,elec_beta_num
e1=occ(i,2)
do j = 1,elec_beta_num
e2=occ(j,2)
! beta-beta
two_body_dm_bb(e1,e2,e1,e2) += 0.5d0*ckl
two_body_dm_bb(e1,e2,e2,e1) -= 0.5d0*ckl
enddo
enddo
do l=1,k-1
cl = 2.d0*psi_coef(l,istate)
call get_excitation_degree(psi_det(1,1,k),psi_det(1,1,l),degree,N_int)
if (degree == 2) then
call get_double_excitation(psi_det(1,1,k),psi_det(1,1,l),exc,phase,N_int)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
ckl = phase*ck*cl
select case (s1+s2)
case(2) ! alpha alpha
two_body_dm_aa(h1,h2,p1,p2) += ckl
two_body_dm_aa(h1,h2,p2,p1) -= ckl
case(3) ! alpha beta
two_body_dm_ab(h1,h2,p1,p2) += ckl
case(4) ! beta beta
two_body_dm_bb(h1,h2,p1,p2) += ckl
two_body_dm_bb(h1,h2,p2,p1) -= ckl
end select
else if (degree == 1) then
call get_mono_excitation(psi_det(1,1,k),psi_det(1,1,l),exc,phase,N_int)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
double precision :: ckl
ckl = phase*ck*cl
call bitstring_to_list(psi_det(1,1,k), occ(1,1), n_occ_alpha, N_int)
call bitstring_to_list(psi_det(1,2,k), occ(1,2), n_occ_alpha, N_int)
select case (s1)
case (1) ! Alpha single excitation
integer :: occ(N_int*bit_kind_size,2)
do i = 1, elec_alpha_num
p2=occ(i,1)
h2=p2
two_body_dm_aa(h1,h2,p1,p2) += ckl
two_body_dm_aa(h1,h2,p2,p1) -= ckl
enddo
do i = 1, elec_beta_num
p2=occ(i,2)
h2=p2
two_body_dm_ab(h1,h2,p1,p2) += ckl
enddo
case (2) ! Beta single excitation
do i = 1, elec_alpha_num
p2=occ(i,1)
h2=p2
two_body_dm_ab(h1,h2,p1,p2) += ckl
enddo
do i = 1, elec_beta_num
p2=occ(i,2)
h2=p2
two_body_dm_bb(h1,h2,p1,p2) += ckl
two_body_dm_bb(h1,h2,p2,p1) -= ckl
enddo
end select
endif
enddo
enddo
! OMP END DO
! OMP END PARALLEL
END_PROVIDER

67
plugins/DensityMatrix/print_2rdm.irp.f
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program pouet
implicit none
integer :: i,j,k,l
double precision, external :: get_mo_bielec_integral
read_wf = .True.
TOUCH read_wf
double precision :: e(10)
e = 0.d0
print *, '1RDM ALPHA'
do i=1,mo_tot_num
do j=1,mo_tot_num
print *, i, j, one_body_dm_mo_alpha(i,j,1)
e(4) += one_body_dm_mo_alpha(i,j,1) * mo_mono_elec_integral(i,j)
enddo
enddo
print *, '1RDM BETA'
do i=1,mo_tot_num
do j=1,mo_tot_num
print *, i, j, one_body_dm_mo_beta(i,j,1)
e(4) += one_body_dm_mo_beta(i,j,1) * mo_mono_elec_integral(i,j)
enddo
enddo
print *, '2RDM ALPHA ALPHA'
do i=1,mo_tot_num
do j=1,mo_tot_num
do k=1,mo_tot_num
do l=1,mo_tot_num
print *, i, j, k, l, two_body_dm_aa(i,j,k,l)
e(1) += two_body_dm_aa(i,j,k,l) * get_mo_bielec_integral(i,j,k,l, mo_integrals_map)
enddo
enddo
enddo
enddo
print *, '2RDM BETA BETA'
do i=1,mo_tot_num
do j=1,mo_tot_num
do k=1,mo_tot_num
do l=1,mo_tot_num
print *, i, j, k, l, two_body_dm_bb(i,j,k,l)
e(2) += two_body_dm_bb(i,j,k,l) * get_mo_bielec_integral(i,j,k,l, mo_integrals_map)
enddo
enddo
enddo
enddo
print *, '2RDM ALPHA BETA'
do i=1,mo_tot_num
do j=1,mo_tot_num
do k=1,mo_tot_num
do l=1,mo_tot_num
print *, i, j, k, l, two_body_dm_ab(i,j,k,l)
e(3) += two_body_dm_ab(i,j,k,l) * get_mo_bielec_integral(i,j,k,l, mo_integrals_map)
enddo
enddo
enddo
enddo
print *, ''
print *, 'Energy ', sum(e(1:4)) + nuclear_repulsion
end

0
plugins/NOFT/.gitignore → plugins/FCIdump/.gitignore vendored
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2
plugins/FCIdump/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Determinants DavidsonUndressed core_integrals
Determinants DavidsonUndressed

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180
plugins/FourIdx/four_index.irp.f
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subroutine four_index_transform(map_a,map_c,matrix_B,LDB, &
i_start, j_start, k_start, l_start, &
i_end , j_end , k_end , l_end , &
a_start, b_start, c_start, d_start, &
a_end , b_end , c_end , d_end )
implicit none
use map_module
use mmap_module
BEGIN_DOC
! Performs a four-index transformation of map_a(N^4) into map_c(M^4) using b(NxM)
! C_{abcd} = \sum_{ijkl} A_{ijkl}.B_{ia}.B_{jb}.B_{kc}.B_{ld}
! Loops run over *_start->*_end
END_DOC
type(map_type), intent(in) :: map_a
type(map_type), intent(inout) :: map_c
integer, intent(in) :: LDB
double precision, intent(in) :: matrix_B(LDB,*)
integer, intent(in) :: i_start, j_start, k_start, l_start
integer, intent(in) :: i_end , j_end , k_end , l_end
integer, intent(in) :: a_start, b_start, c_start, d_start
integer, intent(in) :: a_end , b_end , c_end , d_end
double precision, allocatable :: T(:,:,:), U(:,:,:), V(:,:,:)
integer :: i_max, j_max, k_max, l_max
integer :: i_min, j_min, k_min, l_min
integer :: i, j, k, l
integer :: a, b, c, d
double precision, external :: get_ao_bielec_integral
integer(key_kind) :: idx
real(integral_kind) :: tmp
integer(key_kind), allocatable :: key(:)
real(integral_kind), allocatable :: value(:)
ASSERT (k_start == i_start)
ASSERT (l_start == j_start)
ASSERT (a_start == c_start)
ASSERT (b_start == d_start)
i_min = min(i_start,a_start)
i_max = max(i_end ,a_end )
j_min = min(j_start,b_start)
j_max = max(j_end ,b_end )
k_min = min(k_start,c_start)
k_max = max(k_end ,c_end )
l_min = min(l_start,d_start)
l_max = max(l_end ,d_end )
ASSERT (0 < i_max)
ASSERT (0 < j_max)
ASSERT (0 < k_max)
ASSERT (0 < l_max)
ASSERT (LDB >= i_max)
ASSERT (LDB >= j_max)
ASSERT (LDB >= k_max)
ASSERT (LDB >= l_max)
! Create a temporary memory-mapped file
integer :: fd
type(c_ptr) :: c_pointer
integer*8, pointer :: a_array(:,:,:)
call mmap(trim(ezfio_filename)//'/work/four_idx', &
(/ 4_8,int(i_end-i_start+1,8),int(j_end-j_start+1,8),int(k_end-k_start+1,8), int(l_end-l_start+1,8) /), 8, fd, .False., c_pointer)
call c_f_pointer(c_pointer, a_array, (/ 4, (i_end-i_start+1)*(j_end-j_start+1)*(k_end-k_start+1), l_end-l_start+1 /))
!$OMP PARALLEL DEFAULT(NONE) SHARED(a_array,c_pointer,fd, &
!$OMP a_start,a_end,b_start,b_end,c_start,c_end,d_start,d_end,&
!$OMP i_start,i_end,j_start,j_end,k_start,k_end,l_start,l_end,&
!$OMP i_min,i_max,j_min,j_max,k_min,k_max,l_min,l_max, &
!$OMP map_a,map_c,matrix_B) &
!$OMP PRIVATE(key,value,T,U,V,i,j,k,l,idx, &
!$OMP a,b,c,d,tmp)
allocate( key(i_max*j_max*k_max), value(i_max*j_max*k_max) )
allocate( U(a_start:a_end, c_start:c_end, b_start:b_end) )
!$OMP DO SCHEDULE(dynamic,4)
do l=l_start,l_end
a = 1
do j=j_start,j_end
do k=k_start,k_end
do i=i_start,i_end
call bielec_integrals_index(i,j,k,l,idx)
call map_get(map_a,idx,tmp)
if (tmp /= 0.d0) then
a = a+1
a_array(1,a,l-l_start+1) = i
a_array(2,a,l-l_start+1) = j
a_array(3,a,l-l_start+1) = k
a_array(4,a,l-l_start+1) = transfer(dble(tmp), 1_8)
endif
enddo
enddo
enddo
a_array(1,1,l-l_start+1) = a
print *, l
enddo
!$OMP END DO
!$OMP DO SCHEDULE(dynamic)
do d=d_start,d_end
U = 0.d0
do l=l_start,l_end
if (dabs(matrix_B(l,d)) < 1.d-10) then
cycle
endif
print *, d, l
allocate( T(i_start:i_end, k_start:k_end, j_start:j_end), &
V(a_start:a_end, k_start:k_end, j_start:j_end) )
T = 0.d0
do a=2,a_array(1,1,l-l_start+1)
i = a_array(1,a,l-l_start+1)
j = a_array(2,a,l-l_start+1)
k = a_array(3,a,l-l_start+1)
T(i, k,j) = transfer(a_array(4,a,l-l_start+1), 1.d0)
enddo
call DGEMM('T','N', (a_end-a_start+1), &
(k_end-k_start+1)*(j_end-j_start+1), &
(i_end-i_start+1), 1.d0, &
matrix_B(i_start,a_start), size(matrix_B,1), &
T(i_start,k_start,j_start), size(T,1), 0.d0, &
V(a_start,k_start,j_start), size(V, 1) )
deallocate(T)
allocate( T(a_start:a_end, k_start:k_end, b_start:d) )
call DGEMM('N','N', (a_end-a_start+1)*(k_end-k_start+1), &
(b_end-b_start+1), &
(j_end-j_start+1), 1.d0, &
V(a_start,k_start,j_start), size(V,1)*size(V,2), &
matrix_B(j_start,b_start), size(matrix_B,1),0.d0, &
T(a_start,k_start,b_start), size(T,1)*size(T,2) )
deallocate(V)
do b=b_start,b_end
call DGEMM('N','N', (a_end-a_start+1), (c_end-c_start+1), &
(k_end-k_start+1), matrix_B(l, d), &
T(a_start,k_start,b), size(T,1), &
matrix_B(k_start,c_start), size(matrix_B,1), 1.d0, &
U(a_start,c_start,b), size(U,1) )
enddo
deallocate(T)
enddo
idx = 0_8
do b=b_start,b_end
do c=c_start,c_end
do a=a_start,a_end
if (dabs(U(a,c,b)) < 1.d-15) then
cycle
endif
idx = idx+1_8
call bielec_integrals_index(a,b,c,d,key(idx))
value(idx) = U(a,c,b)
enddo
enddo
enddo
!$OMP CRITICAL
call map_append(map_c, key, value, idx)
call map_sort(map_c)
!$OMP END CRITICAL
enddo
!$OMP END DO
deallocate(key,value)
!$OMP END PARALLEL
call munmap( &
(/ 4_8,int(i_end-i_start+1,8),int(j_end-j_start+1,8),int(k_end-k_start+1,8), int(l_end-l_start+1,8) /), 8, fd, c_pointer)
end

277
plugins/FourIdx/four_index_sym.irp.f
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@ -1,277 +0,0 @@
subroutine four_index_transform_sym(map_a,map_c,matrix_B,LDB, &
i_start, j_start, k_start, l_start, &
i_end , j_end , k_end , l_end , &
a_start, b_start, c_start, d_start, &
a_end , b_end , c_end , d_end )
implicit none
use map_module
use mmap_module
BEGIN_DOC
! Performs a four-index transformation of map_a(N^4) into map_c(M^4) using b(NxM)
! C_{abcd} = \sum_{ijkl} A_{ijkl}.B_{ia}.B_{jb}.B_{kc}.B_{ld}
! Loops run over *_start->*_end
END_DOC
type(map_type), intent(in) :: map_a
type(map_type), intent(inout) :: map_c
integer, intent(in) :: LDB
double precision, intent(in) :: matrix_B(LDB,*)
integer, intent(in) :: i_start, j_start, k_start, l_start
integer, intent(in) :: i_end , j_end , k_end , l_end
integer, intent(in) :: a_start, b_start, c_start, d_start
integer, intent(in) :: a_end , b_end , c_end , d_end
double precision, allocatable :: T(:,:), U(:,:,:), V(:,:)
double precision, allocatable :: T2d(:,:), V2d(:,:)
integer :: i_max, j_max, k_max, l_max
integer :: i_min, j_min, k_min, l_min
integer :: i, j, k, l, ik, ll
integer :: a, b, c, d
double precision, external :: get_ao_bielec_integral
integer*8 :: ii
integer(key_kind) :: idx
real(integral_kind) :: tmp
integer(key_kind), allocatable :: key(:)
real(integral_kind), allocatable :: value(:)
integer*8, allocatable :: l_pointer(:)
ASSERT (k_start == i_start)
ASSERT (l_start == j_start)
ASSERT (a_start == c_start)
ASSERT (b_start == d_start)
i_min = min(i_start,a_start)
i_max = max(i_end ,a_end )
j_min = min(j_start,b_start)
j_max = max(j_end ,b_end )
k_min = min(k_start,c_start)
k_max = max(k_end ,c_end )
l_min = min(l_start,d_start)
l_max = max(l_end ,d_end )
ASSERT (0 < i_max)
ASSERT (0 < j_max)
ASSERT (0 < k_max)
ASSERT (0 < l_max)
ASSERT (LDB >= i_max)
ASSERT (LDB >= j_max)
ASSERT (LDB >= k_max)
ASSERT (LDB >= l_max)
! Create a temporary memory-mapped file
integer :: fd
type(c_ptr) :: c_pointer
integer*8, pointer :: a_array(:)
call mmap(trim(ezfio_filename)//'/work/four_idx', &
(/ 12_8 * map_a % n_elements /), 8, fd, .False., c_pointer)
call c_f_pointer(c_pointer, a_array, (/ 12_8 * map_a % n_elements /))
allocate(l_pointer(l_start:l_end+1), value((i_max*k_max)) )
ii = 1_8
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l,ik,idx)
do l=l_start,l_end
!$OMP SINGLE
l_pointer(l) = ii
!$OMP END SINGLE
do j=j_start,j_end
!$OMP DO SCHEDULE(static,1)
do k=k_start,k_end
do i=i_start,k
ik = (i-i_start+1) + ishft( (k-k_start)*(k-k_start+1), -1 )
call bielec_integrals_index(i,j,k,l,idx)
call map_get(map_a,idx,value(ik))
enddo
enddo
!$OMP END DO
!$OMP SINGLE
ik=0
do k=k_start,k_end
do i=i_start,k
ik = ik+1
tmp=value(ik)
if (tmp /= 0.d0) then
a_array(ii) = ik
ii = ii+1_8
a_array(ii) = j
ii = ii+1_8
a_array(ii) = transfer(dble(tmp), 1_8)
ii = ii+1_8
endif
enddo
enddo
!$OMP END SINGLE
enddo
enddo
!$OMP SINGLE
l_pointer(l_end+1) = ii
!$OMP END SINGLE
!$OMP END PARALLEL
deallocate(value)
!INPUT DATA
!open(unit=10,file='INPUT',form='UNFORMATTED')
!write(10) i_start, j_start, i_end, j_end
!write(10) a_start, b_start, a_end, b_end
!write(10) LDB, mo_tot_num
!write(10) matrix_B(1:LDB,1:mo_tot_num)
!idx=size(a_array)
!write(10) idx
!write(10) a_array
!write(10) l_pointer
!close(10)
!open(unit=10,file='OUTPUT',form='FORMATTED')
! END INPUT DATA
!$OMP PARALLEL DEFAULT(NONE) SHARED(a_array,c_pointer,fd, &
!$OMP a_start,a_end,b_start,b_end,c_start,c_end,d_start,d_end,&
!$OMP i_start,i_end,j_start,j_end,k_start,k_end,l_start,l_end,&
!$OMP i_min,i_max,j_min,j_max,k_min,k_max,l_min,l_max, &
!$OMP map_c,matrix_B,l_pointer) &
!$OMP PRIVATE(key,value,T,U,V,i,j,k,l,idx,ik,ll, &
!$OMP a,b,c,d,tmp,T2d,V2d,ii)
allocate( key(i_max*j_max*k_max), value(i_max*j_max*k_max) )
allocate( U(a_start:a_end, c_start:c_end, b_start:b_end) )
allocate( T2d((i_end-i_start+1)*(k_end-k_start+2)/2, j_start:j_end), &
V2d((i_end-i_start+1)*(k_end-k_start+2)/2, b_start:b_end), &
V(i_start:i_end, k_start:k_end), &
T(k_start:k_end, a_start:a_end))
!$OMP DO SCHEDULE(dynamic)
do d=d_start,d_end
U = 0.d0
do l=l_start,l_end
if (dabs(matrix_B(l,d)) < 1.d-10) then
cycle
endif
ii=l_pointer(l)
do j=j_start,j_end
ik=0
do k=k_start,k_end
do i=i_start,k
ik = ik+1
if ( (ik /= a_array(ii)).or.(j /= a_array(ii+1_8)) &
.or.(ii >= l_pointer(l+1)) ) then
T2d(ik,j) = 0.d0
else
T2d(ik,j) = transfer(a_array(ii+2_8), 1.d0)
ii=ii+3_8
endif
enddo
enddo
enddo
call DGEMM('N','N', ishft( (i_end-i_start+1)*(i_end-i_start+2), -1),&
(d-b_start+1), &
(j_end-j_start+1), 1.d0, &
T2d(1,j_start), size(T2d,1), &
matrix_B(j_start,b_start), size(matrix_B,1),0.d0, &
V2d(1,b_start), size(V2d,1) )
do b=b_start,d
ik = 0
do k=k_start,k_end
do i=i_start,k
ik = ik+1
V(i,k) = V2d(ik,b)
enddo
enddo
! T = 0.d0
! do a=a_start,b
! do k=k_start,k_end
! do i=i_start,k
! T(k,a) = T(k,a) + V(i,k)*matrix_B(i,a)
! enddo
! do i=k+1,i_end
! T(k,a) = T(k,a) + V(k,i)*matrix_B(i,a)
! enddo
! enddo
! enddo
call DSYMM('L','U', (k_end-k_start+1), (b-a_start+1), &
1.d0, &
V(i_start,k_start), size(V,1), &
matrix_B(i_start,a_start), size(matrix_B,1),0.d0, &
T(k_start,a_start), size(T,1) )
! do c=c_start,b
! do a=a_start,c
! do k=k_start,k_end
! U(a,c,b) = U(a,c,b) + T(k,a)*matrix_B(k,c)*matrix_B(l,d)
! enddo
! enddo
! enddo
call DGEMM('T','N', (b-a_start+1), (b-c_start+1), &
(k_end-k_start+1), matrix_B(l, d), &
T(k_start,a_start), size(T,1), &
matrix_B(k_start,c_start), size(matrix_B,1), 1.d0, &
U(a_start,c_start,b), size(U,1) )
! do c=b+1,c_end
! do a=a_start,b
! do k=k_start,k_end
! U(a,c,b) = U(a,c,b) + T(k,a)*matrix_B(k,c)*matrix_B(l,d)
! enddo
! enddo
! enddo
if (b < b_end) then
call DGEMM('T','N', (b-a_start+1), (c_end-b), &
(k_end-k_start+1), matrix_B(l, d), &
T(k_start,a_start), size(T,1), &
matrix_B(k_start,b+1), size(matrix_B,1), 1.d0, &
U(a_start,b+1,b), size(U,1) )
endif
enddo
enddo
idx = 0_8
do b=b_start,d
do c=c_start,c_end
do a=a_start,min(b,c)
if (dabs(U(a,c,b)) < 1.d-15) then
cycle
endif
idx = idx+1_8
call bielec_integrals_index(a,b,c,d,key(idx))
value(idx) = U(a,c,b)
enddo
enddo
enddo
!$OMP CRITICAL
call map_append(map_c, key, value, idx)
!$OMP END CRITICAL
!WRITE OUTPUT
! OMP CRITICAL
!print *, d
!do b=b_start,d
! do c=c_start,c_end
! do a=a_start,min(b,c)
! if (dabs(U(a,c,b)) < 1.d-15) then
! cycle
! endif
! write(10,*) d,c,b,a,U(a,c,b)
! enddo
! enddo
!enddo
! OMP END CRITICAL
!END WRITE OUTPUT
enddo
!$OMP END DO
deallocate(key,value,V,T)
!$OMP END PARALLEL
call map_sort(map_c)
call munmap( &
(/ 12_8 * map_a % n_elements /), 8, fd, c_pointer)
deallocate(l_pointer)
end

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109
plugins/Full_CI_ZMQ/target_pt2_ratio_zmq.irp.f
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program target_pt2_ratio
implicit none
integer :: i,j,k
logical, external :: detEq
double precision, allocatable :: pt2(:)
integer :: Nmin, Nmax
integer :: n_det_before, to_select
double precision :: threshold_davidson_in, ratio, E_ref
double precision, allocatable :: psi_coef_ref(:,:)
integer(bit_kind), allocatable :: psi_det_ref(:,:,:)
allocate (pt2(N_states))
pt2 = 1.d0
threshold_davidson_in = threshold_davidson
threshold_davidson = threshold_davidson_in * 100.d0
SOFT_TOUCH threshold_davidson
! Stopping criterion is the PT2max
double precision :: E_CI_before(N_states)
do while (dabs(pt2(1)) > pt2_max)
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
do k=1, N_states
print*,'State ',k
print *, 'PT2 = ', pt2(k)
print *, 'E = ', CI_energy(k)
print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k)
enddo
print *, '-----'
E_CI_before(1:N_states) = CI_energy(1:N_states)
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
n_det_before = N_det
to_select = N_det
to_select = max(64-to_select, to_select)
call ZMQ_selection(to_select, pt2)
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
call diagonalize_CI
call save_wavefunction
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
enddo
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
threshold_generators = max(threshold_generators,threshold_generators_pt2)
threshold_davidson = threshold_davidson_in
TOUCH threshold_selectors threshold_generators threshold_davidson
call diagonalize_CI
call ZMQ_selection(0, pt2)
E_ref = CI_energy(1) + pt2(1)
print *, 'Est FCI = ', E_ref
Nmax = N_det
Nmin = 2
allocate (psi_coef_ref(size(psi_coef_sorted,1),size(psi_coef_sorted,2)))
allocate (psi_det_ref(N_int,2,size(psi_det_sorted,3)))
psi_coef_ref = psi_coef_sorted
psi_det_ref = psi_det_sorted
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
TOUCH psi_coef psi_det
do while (Nmax-Nmin > 1)
psi_coef = psi_coef_ref
psi_det = psi_det_ref
TOUCH psi_det psi_coef
call diagonalize_CI
ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy)
if (ratio < var_pt2_ratio) then
Nmin = N_det
else
Nmax = N_det
psi_coef_ref = psi_coef
psi_det_ref = psi_det
TOUCH psi_det psi_coef
endif
N_det = Nmin + (Nmax-Nmin)/2
print *, '-----'
print *, 'Det min, Det max: ', Nmin, Nmax
print *, 'Ratio : ', ratio, ' ~ ', var_pt2_ratio
print *, 'N_det = ', N_det
print *, 'E = ', CI_energy(1)
call save_wavefunction
enddo
call ZMQ_selection(0, pt2)
print *, '------'
print *, 'HF_energy = ', HF_energy
print *, 'Est FCI = ', E_ref
print *, 'E = ', CI_energy(1)
print *, 'PT2 = ', pt2(1)
print *, 'E+PT2 = ', CI_energy(1)+pt2(1)
E_CI_before(1:N_states) = CI_energy(1:N_states)
call save_wavefunction
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
end

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plugins/Full_CI_ZMQ/target_pt2_zmq.irp.f
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program target_pt2
implicit none
integer :: i,j,k
logical, external :: detEq
double precision, allocatable :: pt2(:)
integer :: Nmin, Nmax
integer :: n_det_before, to_select
double precision :: threshold_davidson_in, ratio, E_ref, pt2_ratio
allocate (pt2(N_states))
pt2 = 1.d0
threshold_davidson_in = threshold_davidson
threshold_davidson = threshold_davidson_in * 100.d0
SOFT_TOUCH threshold_davidson
double precision :: E_CI_before(N_states)
do while (dabs(pt2(1)) > pt2_max)
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
do k=1, N_states
print*,'State ',k
print *, 'PT2 = ', pt2(k)
print *, 'E = ', CI_energy(k)
print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k)
enddo
print *, '-----'
E_CI_before(1:N_states) = CI_energy(1:N_states)
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
n_det_before = N_det
to_select = N_det
to_select = max(64-to_select, to_select)
call ZMQ_selection(to_select, pt2)
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
call diagonalize_CI
call save_wavefunction
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
enddo
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
threshold_generators = max(threshold_generators,threshold_generators_pt2)
threshold_davidson = threshold_davidson_in
TOUCH threshold_selectors threshold_generators threshold_davidson
call diagonalize_CI
call ZMQ_selection(0, pt2)
E_ref = CI_energy(1) + pt2(1)
pt2_ratio = (E_ref + pt2_max - HF_energy) / (E_ref - HF_energy)
print *, 'Est FCI = ', E_ref
Nmax = N_det
Nmin = N_det/8
do while (Nmax-Nmin > 1)
call diagonalize_CI
ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy)
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
TOUCH psi_coef psi_det
if (ratio < pt2_ratio) then
Nmin = N_det
to_select = (Nmax-Nmin)/2
call ZMQ_selection(to_select, pt2)
else
Nmax = N_det
N_det = Nmin + (Nmax-Nmin)/2
endif
print *, '-----'
print *, 'Det min, Det max: ', Nmin, Nmax
print *, 'Ratio : ', ratio, ' ~ ', pt2_ratio
print *, 'HF_energy = ', HF_energy
print *, 'Est FCI = ', E_ref
print *, 'N_det = ', N_det
print *, 'E = ', CI_energy(1)
print *, 'PT2 = ', pt2(1)
enddo
call ZMQ_selection(0, pt2)
print *, '------'
print *, 'E = ', CI_energy(1)
print *, 'PT2 = ', pt2(1)
E_CI_before(1:N_states) = CI_energy(1:N_states)
call save_wavefunction
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
end

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6
plugins/Hartree_Fock/Huckel_guess.irp.f
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program guess
implicit none
character*(64) :: label
call huckel_guess
end

61
plugins/Hartree_Fock/SCF_old.irp.f
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program scf
BEGIN_DOC
! Produce `Hartree_Fock` MO orbital
! output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
! output: hartree_fock.energy
! optional: mo_basis.mo_coef
END_DOC
call create_guess
call orthonormalize_mos
call run
end
subroutine create_guess
implicit none
BEGIN_DOC
! Create a MO guess if no MOs are present in the EZFIO directory
END_DOC
logical :: exists
PROVIDE ezfio_filename
call ezfio_has_mo_basis_mo_coef(exists)
if (.not.exists) then
if (mo_guess_type == "HCore") then
mo_coef = ao_ortho_lowdin_coef
TOUCH mo_coef
mo_label = 'Guess'
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label)
SOFT_TOUCH mo_coef mo_label
else if (mo_guess_type == "Huckel") then
call huckel_guess
else
print *, 'Unrecognized MO guess type : '//mo_guess_type
stop 1
endif
endif
end
subroutine run
BEGIN_DOC
! Run SCF calculation
END_DOC
use bitmasks
implicit none
double precision :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem
double precision :: EHF
integer :: i_it, i, j, k
EHF = HF_energy
mo_label = "Canonical"
! Choose SCF algorithm
call damping_SCF ! Deprecated routine
! call Roothaan_Hall_SCF
end

75
plugins/Hartree_Fock/localize_mos.irp.f
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program localize_mos
implicit none
integer :: rank, i,j,k
double precision, allocatable :: W(:,:)
double precision :: f, f_incr
allocate (W(ao_num,ao_num))
W = 0.d0
do k=1,elec_beta_num
do j=1,ao_num
do i=1,ao_num
W(i,j) = W(i,j) + mo_coef(i,k) * mo_coef(j,k)
enddo
enddo
enddo
! call svd_mo(ao_num,elec_beta_num,W, size(W,1), &
! mo_coef(1,1),size(mo_coef,1))
call cholesky_mo(ao_num,elec_beta_num,W, size(W,1), &
mo_coef(1,1),size(mo_coef,1),1.d-6,rank)
print *, rank
if (elec_alpha_num>elec_beta_num) then
W = 0.d0
do k=elec_beta_num+1,elec_alpha_num
do j=1,ao_num
do i=1,ao_num
W(i,j) = W(i,j) + mo_coef(i,k) * mo_coef(j,k)
enddo
enddo
enddo
! call svd_mo(ao_num,elec_alpha_num-elec_beta_num,W, size(W,1), &
! mo_coef(1,1),size(mo_coef,1))
call cholesky_mo(ao_num,elec_alpha_num-elec_beta_num,W, size(W,1), &
mo_coef(1,elec_beta_num+1),size(mo_coef,1),1.d-6,rank)
print *, rank
endif
W = 0.d0
do k=elec_alpha_num+1,mo_tot_num
do j=1,ao_num
do i=1,ao_num
W(i,j) = W(i,j) + mo_coef(i,k) * mo_coef(j,k)
enddo
enddo
enddo
! call svd_mo(ao_num,mo_tot_num-elec_alpha_num,W, size(W,1), &
! mo_coef(1,1),size(mo_coef,1))
call cholesky_mo(ao_num,mo_tot_num-elec_alpha_num,W, size(W,1), &
mo_coef(1,elec_alpha_num+1),size(mo_coef,1),1.d-6,rank)
print *, rank
mo_label = "Localized"
TOUCH mo_coef
W(1:ao_num,1:mo_tot_num) = mo_coef(1:ao_num,1:mo_tot_num)
integer :: iorder(mo_tot_num)
double precision :: s(mo_tot_num), swap(ao_num)
do k=1,mo_tot_num
iorder(k) = k
s(k) = Fock_matrix_diag_mo(k)
enddo
call dsort(s(1),iorder(1),elec_beta_num)
call dsort(s(elec_beta_num+1),iorder(elec_beta_num+1),elec_alpha_num-elec_beta_num)
call dsort(s(elec_alpha_num+1),iorder(elec_alpha_num+1),mo_tot_num-elec_alpha_num)
do k=1,mo_tot_num
mo_coef(1:ao_num,k) = W(1:ao_num,iorder(k))
print *, k, s(k)
enddo
call save_mos
end

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26
plugins/Hartree_Fock_SlaterDressed/EZFIO.cfg
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[slater_expo_ezfio]
type: double precision
doc: Exponents of the additional Slater functions
size: (nuclei.nucl_num)
interface: ezfio, provider
[slater_coef_ezfio]
type: double precision
doc: Exponents of the additional Slater functions
size: (nuclei.nucl_num,mo_basis.mo_tot_num)
interface: ezfio, provider
[projector]
type: double precision
doc: Orthogonal AO basis
size: (ao_basis.ao_num,ao_basis.ao_num)
interface: ezfio
[ao_orthoSlaOverlap]
type: double precision
doc: Orthogonal AO basis
size: (ao_basis.ao_num,nuclei.nucl_num)
interface: ezfio

63
plugins/Hartree_Fock_SlaterDressed/LinearSystem.irp.f
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BEGIN_PROVIDER [ double precision, cusp_A, (nucl_num, nucl_num) ]
implicit none
BEGIN_DOC
! Equations to solve : A.X = B
END_DOC
integer :: mu, A, B
cusp_A = 0.d0
do A=1,nucl_num
cusp_A(A,A) = slater_expo(A)/nucl_charge(A) * slater_value_at_nucl(A,A)
do B=1,nucl_num
cusp_A(A,B) -= slater_value_at_nucl(B,A)
! Projector
do mu=1,mo_tot_num
cusp_A(A,B) += AO_orthoSlaOverlap_matrix(mu,B) * ao_ortho_value_at_nucl(mu,A)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, cusp_B, (nucl_num, mo_tot_num) ]
implicit none
BEGIN_DOC
! Equations to solve : A.C = B
END_DOC
integer :: i, A, info
do i=1,mo_tot_num
do A=1,nucl_num
cusp_B(A,i) = mo_value_at_nucl(i,A)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, cusp_C, (nucl_num, mo_tot_num) ]
implicit none
BEGIN_DOC
! Equations to solve : A.C = B
END_DOC
integer :: info
integer :: ipiv(nucl_num)
double precision, allocatable :: AF(:,:)
allocate ( AF(nucl_num,nucl_num) )
cusp_C(1:nucl_num,1:mo_tot_num) = cusp_B(1:nucl_num,1:mo_tot_num)
AF(1:nucl_num,1:nucl_num) = cusp_A(1:nucl_num,1:nucl_num)
call dgetrf(nucl_num,nucl_num,AF,size(AF,1),ipiv,info)
if (info /= 0) then
print *, info
stop 'dgetrf failed'
endif
call dgetrs('N',nucl_num,mo_tot_num,AF,size(AF,1),ipiv,cusp_C,size(cusp_C,1),info)
if (info /= 0) then
print *, info
stop 'dgetrs failed'
endif
END_PROVIDER

105
plugins/Hartree_Fock_SlaterDressed/SCF_dressed.irp.f
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program scf
BEGIN_DOC
! Produce `Hartree_Fock` MO orbital with Slater cusp dressing
! output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
! output: hartree_fock.energy
! optional: mo_basis.mo_coef
END_DOC
call check_mos
call debug
call run
end
subroutine check_mos
implicit none
BEGIN_DOC
! Create a MO guess if no MOs are present in the EZFIO directory
END_DOC
logical :: exists
PROVIDE ezfio_filename
call ezfio_has_mo_basis_mo_coef(exists)
if (.not.exists) then
print *, 'Please run SCF first'
stop
endif
end
subroutine debug
implicit none
integer :: i,j,k
print *, 'A'
do i=1,nucl_num
print *, i, cusp_A(1:nucl_num, i)
enddo
print *, 'B'
do i=1,mo_tot_num
print *, i, cusp_B(1:nucl_num, i)
enddo
print *, 'X'
do i=1,mo_tot_num
print *, i, cusp_C(1:nucl_num, i)
enddo
print *, '-----'
return
do k=-100,100
double precision :: x, y, z
x = 0.01d0 * k
y = 0.d0
do i=1,ao_num
z = 0.d0
do j=1,ao_prim_num(i)
z += ao_coef_normalized_ordered_transp(j,i) * dexp(-ao_expo_ordered_transp(j,i) * x**2)
enddo
y += mo_coef(i,1) * z
y += exp(-slater_expo(1)*dabs(x)) * slater_coef(1,1)
z = 0.d0
do j=1,ao_prim_num(i)
z += ao_coef_normalized_ordered_transp(j,i) * dexp(-ao_expo_ordered_transp(j,i) * x**2)
enddo
y -= z * GauSlaOverlap_matrix(i,1)* slater_coef(1,1)
enddo
print *, x, y
enddo
print *, '-----'
end
subroutine run
BEGIN_DOC
! Run SCF calculation
END_DOC
use bitmasks
implicit none
double precision :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem
double precision :: EHF
integer :: i_it, i, j, k
mo_label = 'None'
! print *, HF_energy
do i=1,ao_num
print *, mo_coef(i,1), cusp_corrected_mos(i,1)
enddo
mo_coef(1:ao_num,1:mo_tot_num) = cusp_corrected_mos(1:ao_num,1:mo_tot_num)
SOFT_TOUCH mo_coef slater_coef
call ezfio_set_Hartree_Fock_SlaterDressed_slater_coef_ezfio(slater_coef)
call ezfio_set_Hartree_Fock_SlaterDressed_projector(ao_ortho_canonical_coef(1:ao_num,1:ao_num))
call ezfio_set_Hartree_Fock_SlaterDressed_ao_orthoSlaOverlap(AO_orthoSlaOverlap_matrix)
call save_mos
print *, 'ci'
print *, mo_coef(1:ao_num,1)
print *, 'cAi'
print *, slater_coef
! EHF = HF_energy
! print *, HF_energy
! call Roothaan_Hall_SCF
end

74
plugins/Hartree_Fock_SlaterDressed/at_nucl.irp.f
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BEGIN_PROVIDER [ double precision , ao_value_at_nucl, (ao_num,nucl_num) ]
implicit none
BEGIN_DOC
! Values of the atomic orbitals at the nucleus
END_DOC
integer :: i,j,k
double precision :: x,y,z,expo,poly, r2
do k=1,nucl_num
do i=1,ao_num
ao_value_at_nucl(i,k) = 0.d0
x = nucl_coord(ao_nucl(i),1) - nucl_coord(k,1)
y = nucl_coord(ao_nucl(i),2) - nucl_coord(k,2)
z = nucl_coord(ao_nucl(i),3) - nucl_coord(k,3)
poly = x**(ao_power(i,1)) * y**(ao_power(i,2)) * z**(ao_power(i,3))
if (poly == 0.d0) cycle
r2 = (x*x) + (y*y) + (z*z)
do j=1,ao_prim_num(i)
expo = ao_expo_ordered_transp(j,i)*r2
if (expo > 40.d0) cycle
ao_value_at_nucl(i,k) = ao_value_at_nucl(i,k) + &
ao_coef_normalized_ordered_transp(j,i) * &
dexp(-expo)
enddo
ao_value_at_nucl(i,k) *= poly
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_ortho_value_at_nucl, (ao_num,nucl_num) ]
implicit none
BEGIN_DOC
! Values of the molecular orbitals at the nucleus
END_DOC
call dgemm('T','N',ao_num,nucl_num,ao_num,1.d0, &
ao_ortho_canonical_coef, size(ao_ortho_canonical_coef,1), &
ao_value_at_nucl, size(ao_value_at_nucl,1), &
0.d0, ao_ortho_value_at_nucl,size(ao_ortho_value_at_nucl,1))
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_value_at_nucl, (mo_tot_num,nucl_num) ]
implicit none
BEGIN_DOC
! Values of the molecular orbitals at the nucleus
END_DOC
call dgemm('T','N',mo_tot_num,nucl_num,ao_num,1.d0, &
mo_coef, size(mo_coef,1), &
ao_value_at_nucl, size(ao_value_at_nucl,1), &
0.d0, mo_value_at_nucl, size(mo_value_at_nucl,1))
END_PROVIDER
BEGIN_PROVIDER [ double precision , slater_value_at_nucl, (nucl_num,nucl_num) ]
implicit none
BEGIN_DOC
! Values of the Slater orbitals (1) at the nucleus (2)
END_DOC
integer :: i,j,k
double precision :: x,y,z,expo,poly, r
do k=1,nucl_num
do i=1,nucl_num
x = nucl_coord(i,1) - nucl_coord(k,1)
y = nucl_coord(i,2) - nucl_coord(k,2)
z = nucl_coord(i,3) - nucl_coord(k,3)
expo = slater_expo(i) * dsqrt((x*x) + (y*y) + (z*z))
slater_value_at_nucl(i,k) = dexp(-expo) * slater_normalization(i)
enddo
enddo
END_PROVIDER

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plugins/Hartree_Fock_SlaterDressed/dressing.irp.f
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BEGIN_PROVIDER [ double precision, ao_ortho_mono_elec_integral_dressing, (ao_num,ao_num) ]
implicit none
BEGIN_DOC
! Dressing of the core hamiltonian in the orthogonal AO basis set
END_DOC
integer :: i,j,k
integer :: mu, nu, lambda, A
double precision :: tmp
ao_ortho_mono_elec_integral_dressing = 0.d0
i = idx_dressing
do mu=1,ao_num
if (dabs(mo_coef_in_ao_ortho_basis(mu,i)) > 1.d-5) then
do A=1,nucl_num
tmp = 0.d0
do nu=1,ao_num
tmp += AO_orthoSlaOverlap_matrix(nu,A) * ao_ortho_mono_elec_integral(mu,nu)
enddo
ao_ortho_mono_elec_integral_dressing(mu,mu) += cusp_C(A,i) * (AO_orthoSlaH_matrix(mu,A) - tmp)
enddo
ao_ortho_mono_elec_integral_dressing(mu,mu) *= 1.d0/mo_coef_in_ao_ortho_basis(mu,i)
endif
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_ortho_mono_elec_integral, (ao_num, ao_num) ]
implicit none
BEGIN_DOC
! h core in orthogonal AO basis
END_DOC
double precision, allocatable :: T(:,:)
allocate(T(ao_num,ao_num))
call dgemm('T','N',ao_num,ao_num,ao_num,1.d0, &
ao_ortho_canonical_coef, size(ao_ortho_canonical_coef,1), &
ao_mono_elec_integral, size(ao_mono_elec_integral,1), &
0.d0, T, size(T,1))
call dgemm('N','N',ao_num,ao_num,ao_num,1.d0, &
T, size(T,1), &
ao_ortho_canonical_coef, size(ao_ortho_canonical_coef,1), &
0.d0, ao_ortho_mono_elec_integral, size(ao_ortho_mono_elec_integral,1))
deallocate(T)
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_mono_elec_integral_dressing, (ao_num,ao_num) ]
implicit none
BEGIN_DOC
! Dressing of the core hamiltonian in the AO basis set
END_DOC
call ao_ortho_cano_to_ao(ao_ortho_mono_elec_integral_dressing,size(ao_ortho_mono_elec_integral_dressing,1),&
ao_mono_elec_integral_dressing,size(ao_mono_elec_integral_dressing,1))
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_mono_elec_integral_dressing, (mo_tot_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! Dressing of the core hamiltonian in the MO basis set
END_DOC
call ao_to_mo(ao_mono_elec_integral_dressing,size(ao_mono_elec_integral_dressing,1),&
mo_mono_elec_integral_dressing,size(mo_mono_elec_integral_dressing,1))
END_PROVIDER
BEGIN_PROVIDER [ integer, idx_dressing ]
implicit none
BEGIN_DOC
! Index of the MO which is being dressed
END_DOC
idx_dressing = 1
END_PROVIDER
BEGIN_PROVIDER [ double precision, cusp_corrected_mos, (ao_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! Dressing core hamiltonian in the AO basis set
END_DOC
integer :: i,j
double precision, allocatable :: F(:,:), M(:,:)
allocate(F(mo_tot_num,mo_tot_num),M(ao_num,mo_tot_num))
logical :: oneshot
! oneshot = .True.
oneshot = .False.
if (oneshot) then
cusp_corrected_mos(1:ao_num,1:mo_tot_num) = mo_coef(1:ao_num,1:mo_tot_num)
slater_coef(1:nucl_num,1:mo_tot_num) = cusp_C(1:nucl_num,1:mo_tot_num)
return
else
do idx_dressing=1,mo_tot_num
if (idx_dressing>1) then
TOUCH idx_dressing
endif
do j=1,mo_tot_num
do i=1,mo_tot_num
F(i,j) = Fock_matrix_mo(i,j)
enddo
enddo
do j=1,mo_tot_num
do i=1,ao_num
M(i,j) = mo_coef(i,j)
enddo
enddo
integer :: it
do it=1,128
! print *, 'X', ao_ortho_canonical_coef(1:ao_num,1:ao_num)
! print *, 'C', mo_coef(1:ao_num,1:mo_tot_num)
! print *, 'Cp', mo_coef_in_ao_ortho_basis(1:ao_num,1:mo_tot_num)
! print *, 'cAi', cusp_C(1:nucl_num,1:mo_tot_num)
! print *, 'FmuA', AO_orthoSlaH_matrix(1:ao_num,1:nucl_num)
! print *, 'Fock:', Fock_matrix_ao(1:ao_num,1:ao_num)
! print *, 'Diag Dressing:', ao_ortho_mono_elec_integral_dressing(1:ao_num,1:ao_num)
! print *, 'Dressing:', ao_mono_elec_integral_dressing(1:ao_num,1:ao_num)
! print *, 'Dressed Fock:', Fock_matrix_ao(1:ao_num,1:ao_num) + ao_mono_elec_integral_dressing(1:ao_num,1:ao_num)
! print *, 'AO_orthoSlaOverlap_matrix', AO_orthoSlaOverlap_matrix(1:ao_num,1:nucl_num)
! print *, 'AO_orthoSlaH_matrix', AO_orthoSlaH_matrix(1:ao_num,1:nucl_num)
! print *, 'ao_ortho_mono_elec_integral', ao_ortho_mono_elec_integral(1:ao_num,1:ao_num)
! print *, 'Fock MO:', Fock_matrix_mo(1:mo_tot_num,1:mo_tot_num)
do j=1,mo_tot_num
do i=1,mo_tot_num
Fock_matrix_mo(i,j) += mo_mono_elec_integral_dressing(i,j)
enddo
enddo
do i=1,mo_tot_num
Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
enddo
! print *, 'Dressed Fock MO:', Fock_matrix_mo(1:mo_tot_num,1:mo_tot_num)
double precision :: conv
conv = 0.d0
do j=1,mo_tot_num
do i=1,mo_tot_num
if (i==j) cycle
conv = max(conv,Fock_matrix_mo(i,j))
enddo
enddo
TOUCH Fock_matrix_mo Fock_matrix_diag_mo
mo_coef(1:ao_num,1:mo_tot_num) = eigenvectors_fock_matrix_mo(1:ao_num,1:mo_tot_num)
TOUCH mo_coef
!print *, 'C', mo_coef(1:ao_num,1:mo_tot_num)
!print *, '-----'
print *, idx_dressing, it, real(mo_coef(1,idx_dressing)), real(conv)
if (conv < 1.d-5) exit
!stop
enddo
cusp_corrected_mos(1:ao_num,idx_dressing) = mo_coef(1:ao_num,idx_dressing)
slater_coef(1:nucl_num,idx_dressing) = cusp_C(1:nucl_num,idx_dressing)
enddo
idx_dressing = 1
mo_coef(1:ao_num,1:mo_tot_num) = M(1:ao_num,1:mo_tot_num)
soft_TOUCH mo_coef idx_dressing slater_coef
endif
END_PROVIDER

625
plugins/Hartree_Fock_SlaterDressed/integrals.irp.f
View File

@ -1,625 +0,0 @@
!*****************************************************************************
subroutine GauSlaOverlap(expGau,cGau,aGau,expSla,cSla,result)
implicit none
BEGIN_DOC
! Compute the overlap integral between a Gaussian function
! with arbitrary angular momemtum and a s-type Slater function
END_DOC
! Input variables
double precision,intent(in) :: expGau,expSla
double precision,intent(in) :: cGau(3),cSla(3)
integer,intent(in) :: aGau(3)
double precision,intent(out) :: result
! Final value of the integrals
double precision :: ss,ps,ds
double precision :: pxs,pys,pzs
double precision :: dxxs,dyys,dzzs,dxys,dxzs,dyzs
double precision :: pi,E,AB,AxBx,AyBy,AzBz,t,u,k
pi = 4d0*atan(1d0)
! calculate the length AB between the two centers and other usful quantities
AB = (cGau(1)-cSla(1))**2 + (cGau(2)-cSla(2))**2 + (cGau(3)-cSla(3))**2
AB = dsqrt(AB)
AxBx = (cGau(1)-cSla(1))/2d0
AyBy = (cGau(2)-cSla(2))/2d0
AzBz = (cGau(3)-cSla(3))/2d0
ds = 0.d0
! intermediate variables
t = expSla*dsqrt(0.25d0/expGau)
u = dsqrt(expGau)*AB
double precision :: d, et2
if(AB > 0d0) then
! (s|s)
ss = 0.d0
d = derfc(t+u)
if (dabs(d) > 1.d-30) then
ss = (t+u)*d*dexp(2d0*t*(t+u))
endif
d = derfc(t-u)
if (dabs(d) > 1.d-30) then
ss -= (t-u)*d*dexp(2d0*t*(t-u))
endif
! (p|s)
ps = 0.d0
if (t*t-u*u > 300.d0) then
et2 = huge(1.0)
else
et2 = dexp(t*t-u*u)
endif
if (et2 /= 0.d0) then
d = derfc(t-u)
if (d /= 0.d0) then
ps += dexp((t-u)**2)*(1d0+2d0*t*(t-u))*d
endif
d = derfc(t+u)
if (d /= 0.d0) then
ps += dexp((t+u)**2)*(1d0+2d0*t*(t+u))*d
endif
ps *= dsqrt(pi)
ps -= 4d0*t
ps *= et2/dsqrt(pi)
endif
! (d|s)
! ds = 4d0*dexp(2d0*t*(t-u))*t*(-((1d0+t**2-t*u)*derfc(t-u))+dexp(4d0*t*u)*(1d0+t*(t+u))*derfc(t+u))
ds = 0.d0
d = derfc(t+u)
if (d /= 0.d0) then
ds = dexp(4d0*t*u)*(1d0+t*(t+u))*d
endif
d = derfc(t-u)
if (d /= 0.d0) then
ds -= (1d0+t*t-t*u)*d
endif
if ( dabs(ds) > 1.d-100) then
ds *= 4d0*dexp(2d0*t*(t-u))*t
endif
! backward scaling
ds = 3d0*ss/u**5d0 - 3d0*ps/u**4d0 + ds/u**3d0
ps = ps/u**2-ss/u**3d0
ss = ss/u
else
! concentric case
d = derfc(t)
if (d /= 0.d0) then
et2 = dexp(t*t)
ss = 2d0*et2*((-2d0*t)/dsqrt(pi)+et2*(1d0+2d0*t*t)*d)
ps = (8d0*et2*t*(-2d0*(1d0+t*t)+et2*dsqrt(pi)*t*(3d0+2d0*t*t)*d))/(3d0*dsqrt(pi))
else
ss = 0.d0
ps = 0.d0
endif
endif
k = t**3d0*dexp(-t*t)*4d0*pi/expSla**(3d0/2d0)
! (s|s)
ss = k*ss
! (p|s)
ps = k*ps
pxs = AxBx*ps
pys = AyBy*ps
pzs = AzBz*ps
! (d|s)
ds = k*ds
dxxs = (2d0*ss+ps)/(4d0*expGau) + AxBx**2*ds
dyys = (2d0*ss+ps)/(4d0*expGau) + AyBy**2*ds
dzzs = (2d0*ss+ps)/(4d0*expGau) + AzBz**2*ds
dxys = AxBx*AyBy*ds
dxzs = AxBx*AzBz*ds
dyzs = AyBy*AzBz*ds
select case (sum(aGau))
case (0)
result = ss
case (1)
if (aGau(1) == 1) then
result = pxs
else if (aGau(2) == 1) then
result = pys
else if (aGau(3) == 1) then
result = pzs
endif
case (2)
if (aGau(1) == 2) then
result = dxxs
else if (aGau(2) == 2) then
result = dyys
else if (aGau(3) == 2) then
result = dzzs
else if (aGau(1)+aGau(2) == 2) then
result = dxys
else if (aGau(1)+aGau(3) == 2) then
result = dxzs
else if (aGau(2)+aGau(3) == 2) then
result = dyzs
endif
case default
stop 'GauSlaOverlap not implemented'
end select
end
!*****************************************************************************
!*****************************************************************************
subroutine GauSlaKinetic(expGau,cGau,aGau,expSla,cSla,result)
implicit none
BEGIN_DOC
! Compute the kinetic energy integral between a Gaussian function
! with arbitrary angular momemtum and a s-type Slater function
END_DOC
! Input variables
double precision,intent(in) :: expGau,expSla
double precision,intent(in) :: cGau(3),cSla(3)
integer,intent(in) :: aGau(3)
double precision,intent(out) :: result
! Final value of the integrals
double precision :: ss,ps,ds
double precision :: pxs,pys,pzs
double precision :: dxxs,dyys,dzzs,dxys,dxzs,dyzs
double precision :: pi,E,AB,AxBx,AyBy,AzBz,t,u,k
pi = 4d0*atan(1d0)
! calculate the length AB between the two centers
AB = (cGau(1)-cSla(1))**2 + (cGau(2)-cSla(2))**2 + (cGau(3)-cSla(3))**2
AB = dsqrt(AB)
AxBx = (cGau(1)-cSla(1))/2d0
AyBy = (cGau(2)-cSla(2))/2d0
AzBz = (cGau(3)-cSla(3))/2d0
! intermediate variables
t = expSla*dsqrt(0.25d0/expGau)
u = dsqrt(expGau)*AB
if(AB > 0d0) then
! (s|s)
ss = (1d0+t*(t-u))*derfc(t-u)*dexp(2d0*t*(t-u)) - (1d0+t*(t+u))*derfc(t+u)*dexp(2d0*t*(t+u))
! (p|s)
ps = (dexp(t**2-2d0*t*u-u**2)*(4d0*dexp(2d0*t*u)*(1d0+t**2) &
+ dsqrt(pi)*t*(-(dexp(t**2+u**2)*(3d0+2d0*t*(t-u))*derfc(t-u)) &
- dexp(2d0*t*u+(t+u)**2)*(3d0+2d0*t*(t+u))*derfc(t+u))))/dsqrt(pi)
! (d|s)
ds = (-8d0*dexp(t**2-u**2)*u+4d0*dexp(2d0*t*(t-u))*dsqrt(pi)*t**2*((2d0+t**2-t*u)*derfc(t-u) &
- dexp(4d0*t*u)*(2d0+t*(t+u))*derfc(t+u)))/dsqrt(pi)
! backward scaling
ds = 3d0*ss/u**5d0 - 3d0*ps/u**4d0 + ds/u**3d0
ps = ps/u**2-ss/u**3d0
ss = ss/u
else
! concentric case
ss = (4d0*dexp(t**2)*(1d0+t**2))/dsqrt(pi)-2d0*dexp(2d0*t**2)*t*(3d0+2d0*t**2)*derfc(t)
ps = (8d0*dexp(t**2)*(-1d0+4d0*t**2+2d0*t**4d0-dexp(t**2)*dsqrt(pi)*t**3d0*(5d0+2d0*t**2)*derfc(t)))/(3d0*dsqrt(pi))
endif
k = expSla*dsqrt(expGau)*t**3d0*dexp(-t*t)*4d0*pi/expSla**(3d0/2d0)
! (s|s)
ss = k*ss
! (p|s)
ps = k*ps
pxs = AxBx*ps
pys = AyBy*ps
pzs = AzBz*ps
! (d|s)
ds = k*ds
dxxs = (2d0*ss+ps)/(4d0*expGau) + AxBx**2*ds
dyys = (2d0*ss+ps)/(4d0*expGau) + AyBy**2*ds
dzzs = (2d0*ss+ps)/(4d0*expGau) + AzBz**2*ds
dxys = AxBx*AyBy*ds
dxzs = AxBx*AzBz*ds
dyzs = AyBy*AzBz*ds
select case (sum(aGau))
case (0)
result = ss
case (1)
if (aGau(1) == 1) then
result = pxs
else if (aGau(2) == 1) then
result = pys
else if (aGau(3) == 1) then
result = pzs
endif
case (2)
if (aGau(1) == 2) then
result = dxxs
else if (aGau(2) == 2) then
result = dyys
else if (aGau(3) == 2) then
result = dzzs
else if (aGau(1)+aGau(2) == 2) then
result = dxys
else if (aGau(1)+aGau(3) == 2) then
result = dxzs
else if (aGau(2)+aGau(3) == 2) then
result = dyzs
endif
case default
stop 'GauSlaOverlap not implemented'
end select
end
!*****************************************************************************
!*****************************************************************************
subroutine GauSlaNuclear(expGau,cGau,aGau,expSla,cSla,ZNuc,cNuc,result)
implicit none
BEGIN_DOC
! Compute the nuclear attraction integral between a Gaussian function
! with arbitrary angular momemtum and a s-type Slater function
END_DOC
! Input variables
double precision,intent(in) :: expGau,expSla
double precision,intent(in) :: cGau(3),cSla(3)
integer,intent(in) :: aGau(3)
double precision,intent(in) :: cNuc(3)
double precision,intent(in) :: ZNuc
double precision,intent(out) :: result
! Final value of the overlap integral
double precision :: ss,ps,ds,fs
double precision :: pxs,pys,pzs
double precision :: pi,E,AB,x,y,k
pi = 4d0*atan(1d0)
E = exp(1d0)
! calculate the length AB between the two centers
AB = (cGau(1)-cSla(1))**2 + (cGau(2)-cSla(2))**2 + (cGau(3)-cSla(3))**2
AB = dsqrt(AB)
! intermediate variables
x = dsqrt(expSla**2/(4d0*expGau))
y = dsqrt(expGau)*AB
if(AB > 0d0) then
ss = (1d0+x*(x+y))*derfc(x+y)*dexp(2d0*x*(x+y)) - (1d0+x*(x-y))*derfc(x-y)*dexp(2d0*x*(x-y))
ss = ss/y
else
ss = (4d0*E**x**2*(1d0+x**2))/dsqrt(Pi)-2d0*E**(2d0*x**2)*x*(3d0+2d0*x**2)*dErfc(x)
endif
k = expSla*dsqrt(expGau)*x**3d0*dexp(-x*x)*4d0*pi/expSla**(3d0/2d0)
ss = k*ss
! Print result
! write(*,*) ss
result = 0.d0
end
!*****************************************************************************
double precision function BoysF0(t)
implicit none
double precision, intent(in) :: t
double precision :: pi
pi = 4d0*atan(1d0)
if(t > 0d0) then
BoysF0 = 0.5d0*dsqrt(pi/t)*derf(dsqrt(t))
else
BoysF0 = 1d0
endif
end
!*****************************************************************************
!TODO
subroutine GauSlaOverlap_write(expGau,cGau,aGau,expSla,cSla,result,iunit)
implicit none
double precision,intent(in) :: expGau,expSla
double precision,intent(in) :: cGau(3),cSla(3)
integer,intent(in) :: aGau(3)
integer,intent(in) :: iunit
double precision,intent(out) :: result
write(iunit, *) &
'SDrSla[ {',expGau,',{',cGau(1),',',cGau(2),',',cGau(3),'},{',aGau(1),',',aGau(2),',',aGau(3),'} },{', expSla,', {',cSla(1),',',cSla(2),',',cSla(3),'} } ],'
result = 0.d0
end
subroutine GauSlaOverlap_read(expGau,cGau,aGau,expSla,cSla,result,iunit)
implicit none
double precision,intent(in) :: expGau,expSla
double precision,intent(in) :: cGau(3),cSla(3)
integer,intent(in) :: aGau(3)
integer,intent(in) :: iunit
double precision,intent(out) :: result
read(iunit, *) result
end
subroutine GauSlaKinetic_write(expGau,cGau,aGau,expSla,cSla,result,iunit)
implicit none
double precision,intent(in) :: expGau,expSla
double precision,intent(in) :: cGau(3),cSla(3)
integer,intent(in) :: aGau(3)
integer,intent(in) :: iunit
double precision,intent(out) :: result
write(iunit, *) &
'TDrSla[ {',expGau,',{',cGau(1),',',cGau(2),',',cGau(3),'},{',aGau(1),',',aGau(2),',',aGau(3),'} },{', expSla,',{',cSla(1),',',cSla(2),',',cSla(3),'} } ],'
result = 0.d0
end
subroutine GauSlaKinetic_read(expGau,cGau,aGau,expSla,cSla,result,iunit)
implicit none
double precision,intent(in) :: expGau,expSla
double precision,intent(in) :: cGau(3),cSla(3)
integer,intent(in) :: aGau(3)
integer,intent(in) :: iunit
double precision,intent(out) :: result
read(iunit, *) result
end
subroutine GauSlaNuclear_write(expGau,cGau,aGau,expSla,cSla,ZNuc,cNuc,result,iunit)
implicit none
double precision,intent(in) :: expGau,expSla
double precision,intent(in) :: cGau(3),cSla(3)
integer,intent(in) :: aGau(3)
double precision,intent(in) :: cNuc(3)
double precision,intent(in) :: ZNuc
integer,intent(in) :: iunit
double precision,intent(out) :: result
write(iunit, *) &
'VDrSla[ {',expGau,',{',cGau(1),',',cGau(2),',',cGau(3),'},{',aGau(1),',',aGau(2),',',aGau(3),'} },{ ', expSla,',{',cSla(1),',',cSla(2),',',cSla(3),'} }, {', ZNuc, ',{', cNuc(1),',', cNuc(2),',', cNuc(3), '} } ],'
result = 0.d0
end
subroutine GauSlaNuclear_read(expGau,cGau,aGau,expSla,cSla,ZNuc,cNuc,result,iunit)
implicit none
double precision,intent(in) :: expGau,expSla
double precision,intent(in) :: cGau(3),cSla(3)
integer,intent(in) :: aGau(3)
double precision,intent(in) :: cNuc(3)
double precision,intent(in) :: ZNuc
integer,intent(in) :: iunit
double precision,intent(out) :: result
read(iunit, *) result
end
!TODO
BEGIN_TEMPLATE
BEGIN_PROVIDER [ double precision, GauSla$X_matrix, (ao_num, nucl_num) ]
implicit none
BEGIN_DOC
! <Gaussian | Slater> overlap matrix
END_DOC
integer :: i,j,k
double precision :: cGau(3)
double precision :: cSla(3)
double precision :: expSla, res, expGau
integer :: aGau(3)
!TODO
! logical :: read
! integer :: iunit
! integer :: getunitandopen
!
! inquire(FILE=trim(ezfio_filename)//'/work/GauSla$X.dat',EXIST=read)
! if (read) then
! print *, 'READ $X'
! iunit = getunitandopen(trim(ezfio_filename)//'/work/GauSla$X.dat','r')
! else
! print *, 'WRITE $X'
! iunit = getunitandopen(trim(ezfio_filename)//'/work/GauSla$X.inp','w')
! write(iunit,*) '{'
! endif
!TODO
do k=1,nucl_num
cSla(1:3) = nucl_coord_transp(1:3,k)
expSla = slater_expo(k)
do i=1,ao_num
cGau(1:3) = nucl_coord_transp(1:3, ao_nucl(i))
aGau(1:3) = ao_power(i,1:3)
GauSla$X_matrix(i,k) = 0.d0
do j=1,ao_prim_num(i)
expGau = ao_expo_ordered_transp(j,i)
call GauSla$X(expGau,cGau,aGau,expSla,cSla,res)
! if (read) then
! call GauSla$X_read(expGau,cGau,aGau,expSla,cSla,res,iunit)
! else
! call GauSla$X_write(expGau,cGau,aGau,expSla,cSla,res,iunit)
! endif
GauSla$X_matrix(i,k) += ao_coef_normalized_ordered_transp(j,i) * res
enddo
enddo
enddo
! if (.not.read) then
! write(iunit,*) '0.}'
! endif
! close(iunit)
END_PROVIDER
BEGIN_PROVIDER [ double precision, MOSla$X_matrix, (mo_tot_num, nucl_num) ]
implicit none
BEGIN_DOC
! <MO | Slater>
END_DOC
call dgemm('T','N',mo_tot_num,nucl_num,ao_num,1.d0, &
mo_coef, size(mo_coef,1), &
GauSla$X_matrix, size(GauSla$X_matrix,1), &
0.d0, MOSla$X_matrix, size(MOSla$X_matrix,1))
END_PROVIDER
BEGIN_PROVIDER [ double precision, AO_orthoSla$X_matrix, (ao_num, nucl_num) ]
implicit none
BEGIN_DOC
! <AO_ortho | Slater>
END_DOC
call dgemm('T','N',ao_num,nucl_num,ao_num,1.d0, &
ao_ortho_canonical_coef, size(ao_ortho_canonical_coef,1), &
GauSla$X_matrix, size(GauSla$X_matrix,1), &
0.d0, AO_orthoSla$X_matrix, size(AO_orthoSla$X_matrix,1))
END_PROVIDER
SUBST [ X ]
Overlap ;;
Kinetic ;;
END_TEMPLATE
BEGIN_PROVIDER [ double precision, GauSlaNuclear_matrix, (ao_num, nucl_num) ]
implicit none
BEGIN_DOC
! <Gaussian | Slater> overlap matrix
END_DOC
integer :: i,j,k,A
double precision :: cGau(3)
double precision :: cSla(3)
double precision :: expSla, res, expGau, Znuc, cNuc(3)
integer :: aGau(3)
!TODO
logical :: read
integer :: iunit
integer :: getunitandopen
inquire(FILE=trim(ezfio_filename)//'/work/GauSlaNuclear.dat',EXIST=read)
if (read) then
print *, 'READ Nuclear'
iunit = getunitandopen(trim(ezfio_filename)//'/work/GauSlaNuclear.dat','r')
else
print *, 'WRITE Nuclear'
iunit = getunitandopen(trim(ezfio_filename)//'/work/GauSlaNuclear.inp','w')
write(iunit,*)'{'
endif
!TODO
do k=1,nucl_num
cSla(1:3) = nucl_coord_transp(1:3,k)
expSla = slater_expo(k)
do i=1,ao_num
cGau(1:3) = nucl_coord_transp(1:3, ao_nucl(i))
aGau(1:3) = ao_power(i,1:3)
GauSlaNuclear_matrix(i,k) = 0.d0
do j=1,ao_prim_num(i)
expGau = ao_expo_ordered_transp(j,i)
do A=1,nucl_num
cNuc(1:3) = nucl_coord_transp(1:3,A)
Znuc = nucl_charge(A)
! call GauSlaNuclear(expGau,cGau,aGau,expSla,cSla,Znuc,cNuc,res)
if (read) then
call GauSlaNuclear_read(expGau,cGau,aGau,expSla,cSla,Znuc,cNuc,res,iunit)
else
call GauSlaNuclear_write(expGau,cGau,aGau,expSla,cSla,Znuc,cNuc,res,iunit)
endif
GauSlaNuclear_matrix(i,k) += ao_coef_normalized_ordered_transp(j,i) * res
enddo
enddo
enddo
enddo
if (.not.read) then
write(iunit,*) '0.}'
endif
close(iunit)
END_PROVIDER
BEGIN_PROVIDER [ double precision, GauSlaH_matrix, (ao_num, nucl_num) ]
implicit none
BEGIN_DOC
! Core hamiltonian in AO basis
END_DOC
GauSlaH_matrix(1:ao_num,1:nucl_num) = &
GauSlaKinetic_matrix(1:ao_num,1:nucl_num) + &
GauSlaNuclear_matrix(1:ao_num,1:nucl_num)
END_PROVIDER
BEGIN_PROVIDER [ double precision, MOSlaNuclear_matrix, (mo_tot_num, nucl_num) ]
implicit none
BEGIN_DOC
! <MO | Slater>
END_DOC
call dgemm('N','N',mo_tot_num,nucl_num,ao_num,1.d0, &
mo_coef_transp, size(mo_coef_transp,1), &
GauSlaNuclear_matrix, size(GauSlaNuclear_matrix,1), &
0.d0, MOSlaNuclear_matrix, size(MOSlaNuclear_matrix,1))
END_PROVIDER
BEGIN_PROVIDER [ double precision, AO_orthoSlaH_matrix, (ao_num, nucl_num) ]
implicit none
BEGIN_DOC
! <AO ortho | Slater>
END_DOC
call dgemm('T','N',ao_num,nucl_num,ao_num,1.d0, &
ao_ortho_canonical_coef, size(ao_ortho_canonical_coef,1), &
GauSlaH_matrix, size(GauSlaH_matrix,1), &
0.d0, AO_orthoSlaH_matrix, size(AO_orthoSlaH_matrix,1))
END_PROVIDER

46
plugins/Hartree_Fock_SlaterDressed/slater.irp.f
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BEGIN_PROVIDER [ double precision, slater_expo, (nucl_num) ]
implicit none
BEGIN_DOC
! Exponents of the Slater functions
END_DOC
logical :: exists
call ezfio_has_Hartree_Fock_SlaterDressed_slater_expo_ezfio(exists)
if (exists) then
slater_expo(1:nucl_num) = slater_expo_ezfio(1:nucl_num)
else
integer :: i
do i=1,nucl_num
slater_expo(i) = nucl_charge(i)
enddo
call ezfio_set_Hartree_Fock_SlaterDressed_slater_expo_ezfio(slater_expo)
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, slater_coef, (nucl_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! Exponents of the Slater functions
END_DOC
logical :: exists
slater_coef = 0.d0
call ezfio_has_Hartree_Fock_SlaterDressed_slater_coef_ezfio(exists)
if (exists) then
slater_coef = slater_coef_ezfio
else
call ezfio_set_Hartree_Fock_SlaterDressed_slater_coef_ezfio(slater_coef)
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, slater_normalization, (nucl_num) ]
implicit none
BEGIN_DOC
! Normalization of Slater functions : sqrt(expo^3/pi)
END_DOC
integer :: i
do i=1,nucl_num
slater_normalization(i) = dsqrt( slater_expo(i)**3/dacos(-1.d0) )
enddo
END_PROVIDER

5
plugins/MP2/EZFIO.cfg
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@ -1,5 +0,0 @@
[energy]
type: double precision
doc: MP2 energy
interface: ezfio

14
plugins/MP2/H_apply.irp.f
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use bitmasks
BEGIN_SHELL [ /usr/bin/env python2 ]
from generate_h_apply import *
from perturbation import perturbations
s = H_apply("mp2")
s.set_perturbation("Moller_plesset")
print s
s = H_apply("mp2_selection")
s.set_selection_pt2("Moller_Plesset")
print s
END_SHELL

1
plugins/MP2/NEEDED_CHILDREN_MODULES
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@ -1 +0,0 @@
Perturbation Selectors_full SingleRefMethod ZMQ DavidsonUndressed

23
plugins/MP2/mp2.irp.f
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@ -1,23 +0,0 @@
program mp2
no_vvvv_integrals = .True.
SOFT_TOUCH no_vvvv_integrals
call run
end
subroutine run
implicit none
double precision, allocatable :: pt2(:), norm_pert(:)
double precision :: H_pert_diag, E_old
integer :: N_st, iter
PROVIDE Fock_matrix_diag_mo H_apply_buffer_allocated
N_st = N_states
allocate (pt2(N_st), norm_pert(N_st))
E_old = HF_energy
call H_apply_mp2(pt2, norm_pert, H_pert_diag, N_st)
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'MP2 = ', pt2
print *, 'E = ', E_old
print *, 'E+MP2 = ', E_old+pt2
deallocate(pt2,norm_pert)
end

43
plugins/MP2/mp2_wf.irp.f
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@ -1,43 +0,0 @@
program mp2_wf
no_vvvv_integrals = .True.
SOFT_TOUCH no_vvvv_integrals
call run
end
subroutine run
implicit none
BEGIN_DOC
! Save the MP2 wave function
END_DOC
integer :: i,k
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
integer :: N_st, iter
N_st = N_states
allocate (pt2(N_st), norm_pert(N_st), H_pert_diag(N_st))
pt2 = 1.d0
selection_criterion_factor = 0.d0
TOUCH selection_criterion_min selection_criterion selection_criterion_factor
call H_apply_mp2_selection(pt2, norm_pert, H_pert_diag, N_st)
touch N_det psi_det psi_coef
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
touch N_det psi_det psi_coef
do i=N_det,1,-1
if (dabs(psi_coef(i,1)) <= 1.d-8) then
N_det -= 1
endif
enddo
print*,'N_det = ',N_det
print*,'-----'
print *, 'PT2 = ', pt2(1)
print *, 'E = ', HF_energy
print *, 'E_before +PT2 = ', HF_energy+pt2(1)
N_det = min(N_det,N_det_max)
touch N_det psi_det psi_coef
call save_wavefunction
call ezfio_set_mp2_energy(HF_energy+pt2(1))
deallocate(pt2,norm_pert,H_pert_diag)
end

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plugins/MP2/tree_dependency.png
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4
plugins/MRCC_Utils/EZFIO.cfg
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[energy]
type: double precision
doc: Calculated MRCC energy
interface: ezfio

39
plugins/MRCC_Utils/H_apply.irp.f
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@ -1,39 +0,0 @@
use bitmasks
BEGIN_SHELL [ /usr/bin/env python2 ]
from generate_h_apply import *
s = H_apply("mrcc")
s.data["parameters"] = ", delta_ij_, Nstates, Ndet_non_ref, Ndet_ref"
s.data["declarations"] += """
integer, intent(in) :: Nstates, Ndet_ref, Ndet_non_ref
double precision, intent(in) :: delta_ij_(Nstates, Ndet_non_ref, Ndet_ref)
"""
s.data["keys_work"] = "call mrcc_dress(delta_ij_,Nstates,Ndet_non_ref,Ndet_ref,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
s.data["params_post"] += ", delta_ij_, Nstates, Ndet_non_ref, Ndet_ref"
s.data["params_main"] += "delta_ij_, Nstates, Ndet_non_ref, Ndet_ref"
s.data["decls_main"] += """
integer, intent(in) :: Ndet_ref, Ndet_non_ref, Nstates
double precision, intent(in) :: delta_ij_(Nstates,Ndet_non_ref,Ndet_ref)
"""
s.data["finalization"] = ""
s.data["copy_buffer"] = ""
s.data["generate_psi_guess"] = ""
s.data["size_max"] = "3072"
print s
s = H_apply("mrcc_PT2")
s.energy = "ci_electronic_energy_dressed"
s.set_perturbation("epstein_nesbet_2x2")
s.unset_openmp()
print s
s = H_apply("mrcepa_PT2")
s.energy = "psi_energy"
s.set_perturbation("epstein_nesbet_2x2")
s.unset_openmp()
print s
END_SHELL

1
plugins/MRCC_Utils/NEEDED_CHILDREN_MODULES
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Perturbation Selectors_full Generators_full Psiref_Utils Psiref_CAS

1064
plugins/MRCC_Utils/README.rst
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270
plugins/MRCC_Utils/amplitudes.irp.f
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@ -1,270 +0,0 @@
BEGIN_PROVIDER [ integer, n_exc_active ]
&BEGIN_PROVIDER [ integer, active_pp_idx, (hh_nex) ]
&BEGIN_PROVIDER [ integer, active_hh_idx, (hh_nex) ]
&BEGIN_PROVIDER [ logical, is_active_exc, (hh_nex) ]
implicit none
BEGIN_DOC
! is_active_exc : True if the excitation involves at least one active MO
!
! n_exc_active : Number of active excitations : Number of excitations without the inactive ones.
!
! active_hh_idx :
!
! active_pp_idx :
END_DOC
integer :: hh, pp, II
integer :: ind
logical :: ok
integer(bit_kind) :: myDet(N_int, 2), myMask(N_int, 2)
integer, allocatable :: pathTo(:)
integer, external :: searchDet
allocate(pathTo(N_det_non_ref))
pathTo(:) = 0
is_active_exc(:) = .True.
n_exc_active = 0
! do hh = 1, hh_shortcut(0)
! do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
! do II = 1, N_det_ref
!
! call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
! if(.not. ok) cycle
!
! call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int)
! if(.not. ok) cycle
!
! ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
! if(ind == -1) cycle
!
! logical, external :: is_a_two_holes_two_particles
! if (is_a_two_holes_two_particles(myDet)) then
! is_active_exc(pp) = .False.
! endif
! ind = psi_non_ref_sorted_idx(ind)
! if(pathTo(ind) == 0) then
! pathTo(ind) = pp
! else
! is_active_exc(pp) = .true.
! is_active_exc(pathTo(ind)) = .true.
! end if
! end do
! end do
! end do
do hh = 1, hh_shortcut(0)
do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
if(is_active_exc(pp)) then
n_exc_active = n_exc_active + 1
active_hh_idx(n_exc_active) = hh
active_pp_idx(n_exc_active) = pp
end if
end do
end do
deallocate(pathTo)
print *, n_exc_active, "active excitations /", hh_nex
END_PROVIDER
BEGIN_PROVIDER [ logical, has_a_unique_parent, (N_det_non_ref) ]
implicit none
BEGIN_DOC
! True if the determinant in the non-reference has a unique parent
END_DOC
integer :: i,j,n
integer :: degree
do j=1,N_det_non_ref
has_a_unique_parent(j) = .True.
n=0
do i=1,N_det_ref
call get_excitation_degree(psi_ref(1,1,i), psi_non_ref(1,1,j), degree, N_int)
if (degree < 2) then
n = n+1
if (n > 1) then
has_a_unique_parent(j) = .False.
exit
endif
endif
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, n_exc_active_sze ]
implicit none
BEGIN_DOC
! Dimension of arrays to avoid zero-sized arrays
END_DOC
n_exc_active_sze = max(n_exc_active,1)
END_PROVIDER
BEGIN_PROVIDER [ integer, active_excitation_to_determinants_idx, (0:N_det_ref+1, n_exc_active_sze) ]
&BEGIN_PROVIDER [ double precision, active_excitation_to_determinants_val, (N_states,N_det_ref+1, n_exc_active_sze) ]
implicit none
BEGIN_DOC
! Sparse matrix A containing the matrix to transform the active excitations to
! determinants : A | \Psi_0 > = | \Psi_SD >
END_DOC
integer :: s, ppp, pp, hh, II, ind, wk, i
integer, allocatable :: lref(:)
integer(bit_kind) :: myDet(N_int,2), myMask(N_int,2)
double precision :: phase
logical :: ok
integer, external :: searchDet
!$OMP PARALLEL default(none) shared(psi_non_ref, hh_exists, pp_exists, N_int,&
!$OMP active_excitation_to_determinants_val, active_excitation_to_determinants_idx)&
!$OMP shared(hh_shortcut, psi_ref_coef, N_det_non_ref, psi_non_ref_sorted, &
!$OMP psi_non_ref_sorted_idx, psi_ref, N_det_ref, N_states)&
!$OMP shared(active_hh_idx, active_pp_idx, n_exc_active)&
!$OMP private(lref, pp, II, ok, myMask, myDet, ind, phase, wk, ppp, hh, s)
allocate(lref(N_det_non_ref))
!$OMP DO schedule(dynamic)
do ppp=1,n_exc_active
active_excitation_to_determinants_val(:,:,ppp) = 0d0
active_excitation_to_determinants_idx(:,ppp) = 0
pp = active_pp_idx(ppp)
hh = active_hh_idx(ppp)
lref = 0
do II = 1, N_det_ref
call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
if(.not. ok) cycle
call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int)
if(.not. ok) cycle
ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
if(ind /= -1) then
call get_phase(myDet(1,1), psi_ref(1,1,II), phase, N_int)
if (phase > 0.d0) then
lref(psi_non_ref_sorted_idx(ind)) = II
else
lref(psi_non_ref_sorted_idx(ind)) = -II
endif
end if
end do
wk = 0
do i=1, N_det_non_ref
if(lref(i) > 0) then
wk += 1
do s=1,N_states
active_excitation_to_determinants_val(s,wk, ppp) = psi_ref_coef(lref(i), s)
enddo
active_excitation_to_determinants_idx(wk, ppp) = i
else if(lref(i) < 0) then
wk += 1
do s=1,N_states
active_excitation_to_determinants_val(s,wk, ppp) = -psi_ref_coef(-lref(i), s)
enddo
active_excitation_to_determinants_idx(wk, ppp) = i
end if
end do
active_excitation_to_determinants_idx(0,ppp) = wk
end do
!$OMP END DO
deallocate(lref)
!$OMP END PARALLEL
END_PROVIDER
BEGIN_PROVIDER [ integer, mrcc_AtA_ind, (N_det_ref * n_exc_active_sze) ]
&BEGIN_PROVIDER [ double precision, mrcc_AtA_val, (N_states, N_det_ref * n_exc_active_sze) ]
&BEGIN_PROVIDER [ integer, mrcc_col_shortcut, (n_exc_active_sze) ]
&BEGIN_PROVIDER [ integer, mrcc_N_col, (n_exc_active_sze) ]
implicit none
BEGIN_DOC
! A is active_excitation_to_determinants in At.A
END_DOC
integer :: AtA_size, i,k
integer :: at_roww, at_row, wk, a_coll, a_col, r1, r2, s
double precision, allocatable :: t(:), A_val_mwen(:,:), As2_val_mwen(:,:)
integer, allocatable :: A_ind_mwen(:)
double precision :: sij
PROVIDE psi_non_ref
mrcc_AtA_ind(:) = 0
mrcc_AtA_val(:,:) = 0.d0
mrcc_col_shortcut(:) = 0
mrcc_N_col(:) = 0
AtA_size = 0
!$OMP PARALLEL default(none) shared(k, active_excitation_to_determinants_idx,&
!$OMP active_excitation_to_determinants_val, hh_nex) &
!$OMP private(at_row, a_col, t, i, r1, r2, wk, A_ind_mwen, A_val_mwen,&
!$OMP As2_val_mwen, a_coll, at_roww,sij) &
!$OMP shared(N_states,mrcc_col_shortcut, mrcc_N_col, AtA_size, mrcc_AtA_val, mrcc_AtA_ind, &
!$OMP n_exc_active, active_pp_idx,psi_non_ref)
allocate(A_val_mwen(N_states,hh_nex), As2_val_mwen(N_states,hh_nex), A_ind_mwen(hh_nex), t(N_states) )
!$OMP DO schedule(dynamic, 100)
do at_roww = 1, n_exc_active ! hh_nex
at_row = active_pp_idx(at_roww)
wk = 0
do a_coll = 1, n_exc_active
a_col = active_pp_idx(a_coll)
t(:) = 0d0
r1 = 1
r2 = 1
do while ((active_excitation_to_determinants_idx(r1, at_roww) /= 0).and.(active_excitation_to_determinants_idx(r2, a_coll) /= 0))
if(active_excitation_to_determinants_idx(r1, at_roww) > active_excitation_to_determinants_idx(r2, a_coll)) then
r2 = r2+1
else if(active_excitation_to_determinants_idx(r1, at_roww) < active_excitation_to_determinants_idx(r2, a_coll)) then
r1 = r1+1
else
do s=1,N_states
t(s) = t(s) - active_excitation_to_determinants_val(s,r1, at_roww) * active_excitation_to_determinants_val(s,r2, a_coll)
enddo
r1 = r1+1
r2 = r2+1
end if
end do
if (a_col == at_row) then
t(:) = t(:) + 1.d0
endif
if (sum(dabs(t(:))) > 0.d0) then
wk = wk+1
A_ind_mwen(wk) = a_col
A_val_mwen(:,wk) = t(:)
endif
end do
if(wk /= 0) then
!$OMP CRITICAL
mrcc_col_shortcut(at_roww) = AtA_size+1
mrcc_N_col(at_roww) = wk
if (AtA_size+wk > size(mrcc_AtA_ind,1)) then
print *, AtA_size+wk , size(mrcc_AtA_ind,1)
stop 'too small'
endif
do i=1,wk
mrcc_AtA_ind(AtA_size+i) = A_ind_mwen(i)
do s=1,N_states
mrcc_AtA_val(s,AtA_size+i) = A_val_mwen(s,i)
enddo
enddo
AtA_size += wk
!$OMP END CRITICAL
end if
end do
!$OMP END DO NOWAIT
deallocate (A_ind_mwen, A_val_mwen, As2_val_mwen, t)
!$OMP END PARALLEL
print *, "At.A SIZE", ata_size
END_PROVIDER

423
plugins/MRCC_Utils/mrcc_dress.irp.f
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use omp_lib
use bitmasks
BEGIN_PROVIDER [ integer(omp_lock_kind), psi_ref_lock, (psi_det_size) ]
implicit none
BEGIN_DOC
! Locks on ref determinants to fill delta_ij
END_DOC
integer :: i
do i=1,psi_det_size
call omp_init_lock( psi_ref_lock(i) )
enddo
END_PROVIDER
subroutine mrcc_dress(delta_ij_, Nstates, Ndet_non_ref, Ndet_ref,i_generator,n_selected,det_buffer,Nint,iproc,key_mask)
use bitmasks
implicit none
integer, intent(in) :: i_generator,n_selected, Nint, iproc
integer, intent(in) :: Nstates, Ndet_ref, Ndet_non_ref
double precision, intent(inout) :: delta_ij_(Nstates,Ndet_non_ref,Ndet_ref)
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
integer :: i,j,k,l,m
integer :: degree_alpha(psi_det_size)
integer :: idx_alpha(0:psi_det_size)
logical :: good, fullMatch
integer(bit_kind) :: tq(Nint,2,n_selected)
integer :: N_tq, c_ref ,degree
double precision :: hIk, hla, hIl, dIk(Nstates), dka(Nstates), dIa(Nstates)
double precision, allocatable :: dIa_hla(:,:)
double precision :: haj, phase, phase2
double precision :: f(Nstates), ci_inv(Nstates)
integer :: exc(0:2,2,2)
integer :: h1,h2,p1,p2,s1,s2
integer(bit_kind) :: tmp_det(Nint,2)
integer :: iint, ipos
integer :: i_state, k_sd, l_sd, i_I, i_alpha
integer(bit_kind),allocatable :: miniList(:,:,:)
integer(bit_kind),intent(in) :: key_mask(Nint, 2)
integer,allocatable :: idx_miniList(:)
integer :: N_miniList, ni, leng
double precision, allocatable :: hij_cache(:)
integer(bit_kind), allocatable :: microlist(:,:,:), microlist_zero(:,:,:)
integer, allocatable :: idx_microlist(:), N_microlist(:), ptr_microlist(:), idx_microlist_zero(:)
integer :: mobiles(2), smallerlist
logical, external :: is_generable
leng = max(N_det_generators, N_det_non_ref)
allocate(miniList(Nint, 2, leng), idx_minilist(leng), hij_cache(N_det_non_ref))
!create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
if(fullMatch) then
return
end if
allocate(ptr_microlist(0:mo_tot_num*2+1), &
N_microlist(0:mo_tot_num*2) )
allocate( microlist(Nint,2,N_minilist*4), &
idx_microlist(N_minilist*4))
if(key_mask(1,1) /= 0_8) then
call create_microlist(miniList, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
call find_triples_and_quadruples_micro(i_generator,n_selected,det_buffer,Nint,tq,N_tq,microlist,ptr_microlist,N_microlist,key_mask)
else
call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
end if
deallocate(microlist, idx_microlist)
allocate (dIa_hla(Nstates,Ndet_non_ref))
! |I>
! |alpha>
if(N_tq > 0) then
call create_minilist(key_mask, psi_non_ref, miniList, idx_minilist, N_det_non_ref, N_minilist, Nint)
if(N_minilist == 0) return
if(key_mask(1,1) /= 0) then !!!!!!!!!!! PAS GENERAL !!!!!!!!!
allocate(microlist_zero(Nint,2,N_minilist), idx_microlist_zero(N_minilist))
allocate( microlist(Nint,2,N_minilist*4), &
idx_microlist(N_minilist*4))
call create_microlist(miniList, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
do i=0,mo_tot_num*2
do k=ptr_microlist(i),ptr_microlist(i+1)-1
idx_microlist(k) = idx_minilist(idx_microlist(k))
end do
end do
do l=1,N_microlist(0)
do k=1,Nint
microlist_zero(k,1,l) = microlist(k,1,l)
microlist_zero(k,2,l) = microlist(k,2,l)
enddo
idx_microlist_zero(l) = idx_microlist(l)
enddo
end if
end if
do i_alpha=1,N_tq
! ok = .false.
! do i=N_det_generators, 1, -1
! if(is_generable(psi_det_generators(1,1,i), tq(1,1,i_alpha), Nint)) then
! ok = .true.
! exit
! end if
! end do
! if(.not. ok) then
! cycle
! end if
if(key_mask(1,1) /= 0) then
call getMobiles(tq(1,1,i_alpha), key_mask, mobiles, Nint)
if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then
smallerlist = mobiles(1)
else
smallerlist = mobiles(2)
end if
do l=0,N_microlist(smallerlist)-1
microlist_zero(:,:,ptr_microlist(1) + l) = microlist(:,:,ptr_microlist(smallerlist) + l)
idx_microlist_zero(ptr_microlist(1) + l) = idx_microlist(ptr_microlist(smallerlist) + l)
end do
call get_excitation_degree_vector(microlist_zero,tq(1,1,i_alpha),degree_alpha,Nint,N_microlist(smallerlist)+N_microlist(0),idx_alpha)
do j=1,idx_alpha(0)
idx_alpha(j) = idx_microlist_zero(idx_alpha(j))
end do
else
call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha)
do j=1,idx_alpha(0)
idx_alpha(j) = idx_miniList(idx_alpha(j))
end do
end if
do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd)
call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hij_cache(k_sd))
enddo
! |I>
do i_I=1,N_det_ref
! Find triples and quadruple grand parents
call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,i_I),degree,Nint)
if (degree > 4) then
cycle
endif
do i_state=1,Nstates
dIa(i_state) = 0.d0
enddo
! <I| <> |alpha>
do k_sd=1,idx_alpha(0)
! Loop if lambda == 0
logical :: loop
loop = .True.
do i_state=1,Nstates
if (lambda_mrcc(i_state,idx_alpha(k_sd)) /= 0.d0) then
loop = .False.
exit
endif
enddo
if (loop) then
cycle
endif
call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),degree,Nint)
if (degree > 2) then
cycle
endif
! <I| /k\ |alpha>
! <I|H|k>
hIk = hij_mrcc(idx_alpha(k_sd),i_I)
! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),Nint,hIk)
do i_state=1,Nstates
dIk(i_state) = hIk * lambda_mrcc(i_state,idx_alpha(k_sd))
enddo
! |l> = Exc(k -> alpha) |I>
call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
do k=1,N_int
tmp_det(k,1) = psi_ref(k,1,i_I)
tmp_det(k,2) = psi_ref(k,2,i_I)
enddo
logical :: ok
call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, Nint)
if(.not. ok) cycle
! <I| \l/ |alpha>
do i_state=1,Nstates
dka(i_state) = 0.d0
enddo
do l_sd=k_sd+1,idx_alpha(0)
call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint)
if (degree == 0) then
loop = .True.
do i_state=1,Nstates
if (lambda_mrcc(i_state,idx_alpha(l_sd)) /= 0.d0) then
loop = .False.
exit
endif
enddo
if (.not.loop) then
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint)
hIl = hij_mrcc(idx_alpha(l_sd),i_I)
! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hIl)
do i_state=1,Nstates
dka(i_state) = hIl * lambda_mrcc(i_state,idx_alpha(l_sd)) * phase * phase2
enddo
endif
exit
endif
enddo
do i_state=1,Nstates
dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state)
enddo
enddo
do i_state=1,Nstates
ci_inv(i_state) = psi_ref_coef_inv(i_I,i_state)
enddo
do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd)
hla = hij_cache(k_sd)
! call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hla)
do i_state=1,Nstates
dIa_hla(i_state,k_sd) = dIa(i_state) * hla
enddo
enddo
call omp_set_lock( psi_ref_lock(i_I) )
do i_state=1,Nstates
if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5)then
do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd)
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
enddo
else
do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd)
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + 0.5d0 * dIa_hla(i_state,k_sd)
enddo
endif
enddo
call omp_unset_lock( psi_ref_lock(i_I) )
enddo
enddo
deallocate (dIa_hla,hij_cache)
deallocate(miniList, idx_miniList)
end
subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList)
use bitmasks
implicit none
integer, intent(in) :: i_generator,n_selected, Nint
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
integer :: i,j,k,m
logical :: is_in_wavefunction
integer :: degree(psi_det_size)
integer :: idx(0:psi_det_size)
logical :: good
integer(bit_kind), intent(out) :: tq(Nint,2,n_selected)
integer, intent(out) :: N_tq
integer :: nt,ni
logical, external :: is_connected_to
integer(bit_kind),intent(in) :: miniList(Nint,2,N_det_generators)
integer,intent(in) :: N_miniList
N_tq = 0
i_loop : do i=1,N_selected
if(is_connected_to(det_buffer(1,1,i), miniList, Nint, N_miniList)) then
cycle
end if
! Select determinants that are triple or quadruple excitations
! from the ref
good = .True.
call get_excitation_degree_vector(psi_ref,det_buffer(1,1,i),degree,Nint,N_det_ref,idx)
!good=(idx(0) == 0) tant que degree > 2 pas retourné par get_excitation_degree_vector
do k=1,idx(0)
if (degree(k) < 3) then
good = .False.
exit
endif
enddo
if (good) then
if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint)) then
N_tq += 1
do k=1,N_int
tq(k,1,N_tq) = det_buffer(k,1,i)
tq(k,2,N_tq) = det_buffer(k,2,i)
enddo
endif
endif
enddo i_loop
end
subroutine find_triples_and_quadruples_micro(i_generator,n_selected,det_buffer,Nint,tq,N_tq,microlist,ptr_microlist,N_microlist,key_mask)
use bitmasks
implicit none
integer, intent(in) :: i_generator,n_selected, Nint
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
integer :: i,j,k,m
logical :: is_in_wavefunction
integer :: degree(psi_det_size)
integer :: idx(0:psi_det_size)
logical :: good
integer(bit_kind), intent(out) :: tq(Nint,2,n_selected)
integer, intent(out) :: N_tq
integer :: nt,ni
logical, external :: is_connected_to
integer(bit_kind),intent(in) :: microlist(Nint,2,*)
integer,intent(in) :: ptr_microlist(0:*)
integer,intent(in) :: N_microlist(0:*)
integer(bit_kind),intent(in) :: key_mask(Nint, 2)
integer :: mobiles(2), smallerlist
N_tq = 0
i_loop : do i=1,N_selected
call getMobiles(det_buffer(1,1,i), key_mask, mobiles, Nint)
if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then
smallerlist = mobiles(1)
else
smallerlist = mobiles(2)
end if
if(N_microlist(smallerlist) > 0) then
if(is_connected_to(det_buffer(1,1,i), microlist(1,1,ptr_microlist(smallerlist)), Nint, N_microlist(smallerlist))) then
cycle
end if
end if
if(N_microlist(0) > 0) then
if(is_connected_to(det_buffer(1,1,i), microlist, Nint, N_microlist(0))) then
cycle
end if
end if
! Select determinants that are triple or quadruple excitations
! from the ref
good = .True.
call get_excitation_degree_vector(psi_ref,det_buffer(1,1,i),degree,Nint,N_det_ref,idx)
!good=(idx(0) == 0) tant que degree > 2 pas retourné par get_excitation_degree_vector
do k=1,idx(0)
if (degree(k) < 3) then
good = .False.
exit
endif
enddo
if (good) then
if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint)) then
N_tq += 1
do k=1,N_int
tq(k,1,N_tq) = det_buffer(k,1,i)
tq(k,2,N_tq) = det_buffer(k,2,i)
enddo
endif
endif
enddo i_loop
end

1033
plugins/MRCC_Utils/mrcc_utils.irp.f
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19
plugins/Molden/.gitignore vendored Normal file
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# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
.ninja_log
AO_Basis
Electrons
Ezfio_files
IRPF90_man
IRPF90_temp
MO_Basis
MPI
Makefile
Makefile.depend
Nuclei
Utils
ezfio_interface.irp.f
irpf90.make
irpf90_entities
print_mo
tags

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21
plugins/Orbital_Entanglement/tree_dependency
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// ['Orbital_Entanglement']
digraph {
Orbital_Entanglement [fontcolor=red]
Orbital_Entanglement -> Determinants
Determinants -> Integrals_Monoelec
Integrals_Monoelec -> MO_Basis
MO_Basis -> AO_Basis
AO_Basis -> Nuclei
Nuclei -> Ezfio_files
Nuclei -> Utils
MO_Basis -> Electrons
Electrons -> Ezfio_files
Integrals_Monoelec -> Pseudo
Pseudo -> Nuclei
Determinants -> Integrals_Bielec
Integrals_Bielec -> Pseudo
Integrals_Bielec -> Bitmask
Bitmask -> MO_Basis
Integrals_Bielec -> ZMQ
ZMQ -> Utils
}

0
plugins/Orbital_Entanglement/tree_dependency.png
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