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@ -0,0 +1,339 @@
GNU GENERAL PUBLIC LICENSE
Version 2, June 1991
Copyright (C) 1989, 1991 Free Software Foundation, Inc.,
51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
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convey the exclusion of warranty; and each file should have at least
the "copyright" line and a pointer to where the full notice is found.
qp_plugins_scemama
Copyright (C) 2022 Anthony Scemama
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License along
with this program; if not, write to the Free Software Foundation, Inc.,
51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
Also add information on how to contact you by electronic and paper mail.
If the program is interactive, make it output a short notice like this
when it starts in an interactive mode:
Gnomovision version 69, Copyright (C) year name of author
Gnomovision comes with ABSOLUTELY NO WARRANTY; for details type `show w'.
This is free software, and you are welcome to redistribute it
under certain conditions; type `show c' for details.
The hypothetical commands `show w' and `show c' should show the appropriate
parts of the General Public License. Of course, the commands you use may
be called something other than `show w' and `show c'; they could even be
mouse-clicks or menu items--whatever suits your program.
You should also get your employer (if you work as a programmer) or your
school, if any, to sign a "copyright disclaimer" for the program, if
necessary. Here is a sample; alter the names:
Yoyodyne, Inc., hereby disclaims all copyright interest in the program
`Gnomovision' (which makes passes at compilers) written by James Hacker.
<signature of Ty Coon>, 1 April 1989
Ty Coon, President of Vice
This General Public License does not permit incorporating your program into
proprietary programs. If your program is a subroutine library, you may
consider it more useful to permit linking proprietary applications with the
library. If this is what you want to do, use the GNU Lesser General
Public License instead of this License.

10
devel/cassdtq/generators.irp.f
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@ -31,11 +31,11 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
call write_int(6,N_det_generators,'Number of generators')
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ]
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ]
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,N_det) ]
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (N_det,N_states) ]
&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,N_det) ]
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (N_det,N_states) ]
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (N_det) ]
implicit none
BEGIN_DOC
! For Single reference wave functions, the generator is the

18
devel/trexio/EZFIO.cfg
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@ -16,15 +16,27 @@ doc: If True, export two-body reduced density matrix
interface: ezfio, ocaml, provider
default: False
[export_ao_ints]
[export_ao_one_e_ints]
type: logical
doc: If True, export one-electron integrals in AO basis
interface: ezfio, ocaml, provider
default: False
[export_mo_one_e_ints]
type: logical
doc: If True, export one-electron integrals in MO basis
interface: ezfio, ocaml, provider
default: False
[export_ao_two_e_ints]
type: logical
doc: If True, export two-electron integrals in AO basis
interface: ezfio, ocaml, provider
default: False
[export_mo_ints]
[export_mo_two_e_ints]
type: logical
doc: If True, export two-electron integrals in MO basis
interface: ezfio, ocaml, provider
default: True
default: False

2
devel/trexio/LIB
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@ -1,2 +0,0 @@
-ltrexio

1
devel/trexio/NEED
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@ -5,3 +5,4 @@ mo_two_e_ints
ao_two_e_ints
ao_one_e_ints
two_body_rdm
hartree_fock

237
devel/trexio/export_trexio.irp.f
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@ -12,22 +12,20 @@ subroutine run
! Exports the wave function in TREXIO format
END_DOC
integer(8) :: f ! TREXIO file handle
integer :: rc
integer(trexio_t) :: f ! TREXIO file handle
integer(trexio_exit_code) :: rc
double precision, allocatable :: factor(:)
print *, 'TREXIO file : '//trim(trexio_filename)
print *, ''
call system('rm -rf '//trim(trexio_filename)//'.bak')
call system('mv '//trim(trexio_filename)//' '//trim(trexio_filename)//'.bak')
! call system('mv '//trim(trexio_filename)//' '//trim(trexio_filename)''//.bak)
call system('cp '//trim(trexio_filename)//' '//trim(trexio_filename)//'.bak')
if (backend == 0) then
f = trexio_open(trexio_filename, 'w', TREXIO_HDF5, rc)
f = trexio_open(trexio_filename, 'u', TREXIO_HDF5, rc)
else if (backend == 1) then
f = trexio_open(trexio_filename, 'w', TREXIO_TEXT, rc)
f = trexio_open(trexio_filename, 'u', TREXIO_TEXT, rc)
endif
if (f == 0) then
if (f == 0_8) then
print *, 'Unable to open TREXIO file for writing'
print *, 'rc = ', rc
stop -1
@ -41,10 +39,10 @@ subroutine run
print *, 'Electrons'
rc = trexio_write_electron_up_num(f, elec_alpha_num)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_electron_dn_num(f, elec_beta_num)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
! Nuclei
@ -53,19 +51,19 @@ subroutine run
print *, 'Nuclei'
rc = trexio_write_nucleus_num(f, nucl_num)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_nucleus_charge(f, nucl_charge)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_nucleus_coord(f, nucl_coord_transp)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_nucleus_label(f, nucl_label, 32)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_nucleus_repulsion(f, nuclear_repulsion)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
! Pseudo-potentials
@ -142,28 +140,28 @@ subroutine run
lmax(:) = lmax(:)+1
rc = trexio_write_ecp_max_ang_mom_plus_1(f, lmax)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ecp_z_core(f, int(nucl_charge_remove))
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ecp_num(f, num)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ecp_ang_mom(f, ang_mom)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ecp_nucleus_index(f, nucleus_index)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ecp_exponent(f, exponent)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ecp_coefficient(f, coefficient)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ecp_power(f, power)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
endif
@ -175,19 +173,19 @@ subroutine run
rc = trexio_write_basis_type(f, 'Gaussian', len('Gaussian'))
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_prim_num(f, prim_num)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_shell_num(f, shell_num)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_nucleus_index(f, basis_nucleus_index)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_shell_ang_mom(f, shell_ang_mom)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
allocate(factor(shell_num))
if (ao_normalized) then
@ -196,18 +194,18 @@ subroutine run
factor(1:shell_num) = 1.d0
endif
rc = trexio_write_basis_shell_factor(f, factor)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
deallocate(factor)
rc = trexio_write_basis_shell_index(f, shell_index)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_exponent(f, prim_expo)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_coefficient(f, prim_coef)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
allocate(factor(prim_num))
if (primitives_normalized) then
@ -216,7 +214,7 @@ subroutine run
factor(1:prim_num) = 1.d0
endif
rc = trexio_write_basis_prim_factor(f, factor)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
deallocate(factor)
@ -226,13 +224,13 @@ subroutine run
print *, 'AOs'
rc = trexio_write_ao_num(f, ao_num)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ao_cartesian(f, 1)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ao_shell(f, ao_shell)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
integer :: i, pow0(3), powA(3), j, k, l, nz
double precision :: normA, norm0, C_A(3), overlap_x, overlap_z, overlap_y, c
@ -252,38 +250,38 @@ subroutine run
factor(:) = 1.d0
endif
rc = trexio_write_ao_normalization(f, factor)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
deallocate(factor)
! One-e AO integrals
! ------------------
print *, 'AO integrals'
if (export_ao_one_e_ints) then
print *, 'AO one-e integrals'
rc = trexio_write_ao_1e_int_overlap(f,ao_overlap)
call check_success(rc)
rc = trexio_write_ao_1e_int_overlap(f,ao_overlap)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ao_1e_int_kinetic(f,ao_kinetic_integrals)
call check_success(rc)
rc = trexio_write_ao_1e_int_kinetic(f,ao_kinetic_integrals)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ao_1e_int_potential_n_e(f,ao_integrals_n_e)
call check_success(rc)
rc = trexio_write_ao_1e_int_potential_n_e(f,ao_integrals_n_e)
call trexio_assert(rc, TREXIO_SUCCESS)
if (do_pseudo) then
rc = trexio_write_ao_1e_int_ecp_local(f,ao_pseudo_integrals_local)
call check_success(rc)
if (do_pseudo) then
rc = trexio_write_ao_1e_int_ecp(f, ao_pseudo_integrals_local + ao_pseudo_integrals_non_local)
call trexio_assert(rc, TREXIO_SUCCESS)
endif
rc = trexio_write_ao_1e_int_ecp_non_local(f,ao_pseudo_integrals_non_local)
call check_success(rc)
endif
rc = trexio_write_ao_1e_int_core_hamiltonian(f,ao_one_e_integrals)
call check_success(rc)
rc = trexio_write_ao_1e_int_core_hamiltonian(f,ao_one_e_integrals)
call trexio_assert(rc, TREXIO_SUCCESS)
end if
! Two-e AO integrals
! ------------------
if (export_ao_ints) then
if (export_ao_two_e_ints) then
print *, 'AO two-e integrals'
PROVIDE ao_two_e_integrals_in_map
integer(8), parameter :: BUFSIZE=10000_8
@ -312,7 +310,7 @@ subroutine run
eri_index(4,icount) = l
if (icount == BUFSIZE) then
rc = trexio_write_ao_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
offset += icount
icount = 0_8
end if
@ -323,7 +321,7 @@ subroutine run
if (icount >= 0_8) then
rc = trexio_write_ao_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
end if
end if
@ -334,41 +332,46 @@ subroutine run
print *, 'MOs'
rc = trexio_write_mo_type(f, mo_label, len(trim(mo_label)))
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_mo_num(f, mo_num)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_mo_coefficient(f, mo_coef)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
! if (trim(mo_label) == 'Canonical') then
! rc = trexio_write_mo_energy(f, fock_matrix_diag_mo)
! call trexio_assert(rc, TREXIO_SUCCESS)
! endif
! One-e MO integrals
! ------------------
print *, 'MO integrals'
if (export_mo_two_e_ints) then
print *, 'MO one-e integrals'
rc = trexio_write_mo_1e_int_kinetic(f,mo_kinetic_integrals)
call check_success(rc)
rc = trexio_write_mo_1e_int_kinetic(f,mo_kinetic_integrals)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_mo_1e_int_potential_n_e(f,mo_integrals_n_e)
call check_success(rc)
rc = trexio_write_mo_1e_int_potential_n_e(f,mo_integrals_n_e)
call trexio_assert(rc, TREXIO_SUCCESS)
if (do_pseudo) then
rc = trexio_write_mo_1e_int_ecp_local(f,mo_pseudo_integrals_local)
call check_success(rc)
if (do_pseudo) then
rc = trexio_write_mo_1e_int_ecp(f,mo_pseudo_integrals_local)
call trexio_assert(rc, TREXIO_SUCCESS)
endif
rc = trexio_write_mo_1e_int_ecp_non_local(f,mo_pseudo_integrals_non_local)
call check_success(rc)
endif
rc = trexio_write_mo_1e_int_core_hamiltonian(f,mo_one_e_integrals)
call check_success(rc)
rc = trexio_write_mo_1e_int_core_hamiltonian(f,mo_one_e_integrals)
call trexio_assert(rc, TREXIO_SUCCESS)
end if
! Two-e MO integrals
! ------------------
if (export_mo_ints) then
if (export_mo_two_e_ints) then
print *, 'MO two-e integrals'
PROVIDE mo_two_e_integrals_in_map
double precision, external :: mo_two_e_integral
@ -392,7 +395,7 @@ subroutine run
eri_index(4,icount) = l
if (icount == BUFSIZE) then
rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
offset += icount
icount = 0_8
end if
@ -401,9 +404,9 @@ subroutine run
end do
end do
if (icount >= 0_8) then
if (icount > 0_8) then
rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
end if
end if
@ -413,13 +416,13 @@ subroutine run
! ---------
rc = trexio_write_rdm_1e(f,one_e_dm_mo)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_rdm_1e_up(f,one_e_dm_mo_alpha_average)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_rdm_1e_dn(f,one_e_dm_mo_beta_average)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
! Two-e RDM
@ -427,6 +430,7 @@ subroutine run
if (export_rdm) then
PROVIDE two_e_dm_mo
print *, 'Two-e RDM'
icount = 0_8
offset = 0_8
@ -444,7 +448,7 @@ subroutine run
eri_index(4,icount) = l
if (icount == BUFSIZE) then
rc = trexio_write_rdm_2e(f, offset, icount, eri_index, eri_buffer)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
offset += icount
icount = 0_8
end if
@ -455,29 +459,72 @@ subroutine run
if (icount >= 0_8) then
rc = trexio_write_rdm_2e(f, offset, icount, eri_index, eri_buffer)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
end if
end if
! ------------------------------------------------------------------------------
! Determinants
! ------------
integer*8, allocatable :: det_buffer(:,:,:)
double precision, allocatable :: coef_buffer(:,:)
integer :: nint
! rc = trexio_read_determinant_int64_num(f, nint)
! call trexio_assert(rc, TREXIO_SUCCESS)
nint = N_int
if (nint /= N_int) then
stop 'Problem with N_int'
endif
allocate ( det_buffer(nint, 2, BUFSIZE), coef_buffer(BUFSIZE, n_states) )
icount = 0_8
offset = 0_8
rc = trexio_write_state_num(f, n_states)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_set_state (f, 0)
call trexio_assert(rc, TREXIO_SUCCESS)
do k=1,n_det
icount += 1_8
det_buffer(1:nint, 1:2, icount) = psi_det(1:N_int, 1:2, k)
coef_buffer(icount,1:N_states) = psi_coef(k,1:N_states)
if (icount == BUFSIZE) then
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_determinant_list(f, offset, icount, det_buffer)
call trexio_assert(rc, TREXIO_SUCCESS)
do i=1,N_states
rc = trexio_set_state (f, i-1)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_determinant_coefficient(f, offset, icount, coef_buffer(1,i))
end do
rc = trexio_set_state (f, 0)
offset += icount
icount = 0_8
end if
end do
if (icount >= 0_8) then
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_determinant_list(f, offset, icount, det_buffer)
call trexio_assert(rc, TREXIO_SUCCESS)
do i=1,N_states
rc = trexio_set_state (f, i-1)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_determinant_coefficient(f, offset, icount, coef_buffer(1,i))
end do
rc = trexio_set_state (f, 0)
end if
deallocate ( det_buffer, coef_buffer )
rc = trexio_close(f)
call check_success(rc)
call trexio_assert(rc, TREXIO_SUCCESS)
end
subroutine check_success(rc)
use trexio
implicit none
integer, intent(in) :: rc
character*(128) :: str
if (rc /= TREXIO_SUCCESS) then
call trexio_string_of_error(rc,str)
print *, 'TREXIO Error: ' //trim(str)
stop -1
endif
end
! -*- mode: f90 -*-

79
devel/trexio/import_trexio_determinants.irp.f Normal file
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@ -0,0 +1,79 @@
program import_determinants_ao
call run
end
subroutine run
use trexio
use map_module
implicit none
BEGIN_DOC
! Program to import determinants from TREXIO
END_DOC
integer(trexio_t) :: f ! TREXIO file handle
integer(trexio_exit_code) :: rc
integer :: m
double precision, allocatable :: coef_buffer(:,:)
integer*8 , allocatable :: det_buffer(:,:,:)
f = trexio_open(trexio_filename, 'r', TREXIO_AUTO, rc)
if (f == 0_8) then
print *, 'Unable to open TREXIO file for reading'
print *, 'rc = ', rc
stop -1
endif
! Determinants
! ------------
integer :: nint, nstates
integer :: bufsize
rc = trexio_read_state_num(f, nstates)
call trexio_assert(rc, TREXIO_SUCCESS)
! rc = trexio_read_determinant_int64_num(f, nint)
! call trexio_assert(rc, TREXIO_SUCCESS)
nint = N_int
if (nint /= N_int) then
stop 'Problem with N_int'
endif
integer*8 :: offset, icount
rc = trexio_read_determinant_num(f, bufsize)
call trexio_assert(rc, TREXIO_SUCCESS)
print *, 'N_det = ', bufsize
allocate ( det_buffer(nint, 2, bufsize), coef_buffer(bufsize, n_states) )
offset = 0_8
icount = bufsize
rc = trexio_read_determinant_list(f, offset, icount, det_buffer)
call trexio_assert(rc, TREXIO_SUCCESS)
if (icount /= bufsize) then
print *, 'error: bufsize /= N_det: ', bufsize, icount
stop -1
endif
do m=1,nstates
rc = trexio_set_state(f, m-1)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_read_determinant_coefficient(f, offset, icount, coef_buffer(1,m))
call trexio_assert(rc, TREXIO_SUCCESS)
if (icount /= bufsize) then
print *, 'error: bufsize /= N_det for state', m, ':', icount, bufsize
stop -1
endif
enddo
call save_wavefunction_general(bufsize,nstates,det_buffer,size(coef_buffer,1),coef_buffer)
end

145
devel/trexio/import_trexio_integrals.irp.f Normal file
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@ -0,0 +1,145 @@
program import_integrals_ao
call run
end
subroutine run
use trexio
use map_module
implicit none
BEGIN_DOC
! Program to import integrals from TREXIO
END_DOC
integer(trexio_t) :: f ! TREXIO file handle
integer(trexio_exit_code) :: rc
integer ::i,j,k,l,m
double precision :: integral
integer :: n_integrals
integer(key_kind), allocatable :: buffer_i(:)
real(integral_kind), allocatable :: buffer_values(:)
double precision, allocatable :: A(:,:)
double precision, allocatable :: V(:)
integer , allocatable :: Vi(:,:)
double precision :: s
PROVIDE ao_num
f = trexio_open(trexio_filename, 'r', TREXIO_AUTO, rc)
if (f == 0_8) then
print *, 'Unable to open TREXIO file for reading'
print *, 'rc = ', rc
stop -1
endif
if (trexio_has_nucleus_repulsion(f) == TREXIO_SUCCESS) then
rc = trexio_read_nucleus_repulsion(f, s)
call trexio_assert(rc, TREXIO_SUCCESS)
if (rc /= TREXIO_SUCCESS) then
print *, irp_here, rc
print *, 'Error reading nuclear repulsion'
stop -1
endif
call ezfio_set_nuclei_nuclear_repulsion(s)
call ezfio_set_nuclei_io_nuclear_repulsion('Read')
endif
! AO integrals
! ------------
allocate(A(ao_num, ao_num))
if (trexio_has_ao_1e_int_overlap(f) == TREXIO_SUCCESS) then
rc = trexio_read_ao_1e_int_overlap(f, A)
if (rc /= TREXIO_SUCCESS) then
print *, irp_here
print *, 'Error reading AO overlap'
stop -1
endif
call ezfio_set_ao_one_e_ints_ao_integrals_overlap(A)
call ezfio_set_ao_one_e_ints_io_ao_integrals_overlap('Read')
endif
if (trexio_has_ao_1e_int_kinetic(f) == TREXIO_SUCCESS) then
rc = trexio_read_ao_1e_int_kinetic(f, A)
if (rc /= TREXIO_SUCCESS) then
print *, irp_here
print *, 'Error reading AO kinetic integrals'
stop -1
endif
call ezfio_set_ao_one_e_ints_ao_integrals_kinetic(A)
call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic('Read')
endif
! if (trexio_has_ao_1e_int_ecp(f) == TREXIO_SUCCESS) then
! rc = trexio_read_ao_1e_int_ecp(f, A)
! if (rc /= TREXIO_SUCCESS) then
! print *, irp_here
! print *, 'Error reading AO ECP local integrals'
! stop -1
! endif
! call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(A)
! call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo('Read')
! endif
if (trexio_has_ao_1e_int_potential_n_e(f) == TREXIO_SUCCESS) then
rc = trexio_read_ao_1e_int_potential_n_e(f, A)
if (rc /= TREXIO_SUCCESS) then
print *, irp_here
print *, 'Error reading AO potential N-e integrals'
stop -1
endif
call ezfio_set_ao_one_e_ints_ao_integrals_n_e(A)
call ezfio_set_ao_one_e_ints_io_ao_integrals_n_e('Read')
endif
deallocate(A)
! AO 2e integrals
! ---------------
PROVIDE ao_integrals_map
integer*4 :: BUFSIZE
BUFSIZE=ao_num**2
allocate(buffer_i(BUFSIZE), buffer_values(BUFSIZE))
allocate(Vi(4,BUFSIZE), V(BUFSIZE))
integer*8 :: offset, icount
open(unit=104,file='tmp')
offset = 0_8
icount = BUFSIZE
rc = TREXIO_SUCCESS
do while (icount == size(V))
rc = trexio_read_ao_2e_int_eri(f, offset, icount, Vi, V)
do m=1,icount
i = Vi(1,m)
j = Vi(2,m)
k = Vi(3,m)
l = Vi(4,m)
integral = V(m)
call two_e_integrals_index(i, j, k, l, buffer_i(m) )
buffer_values(m) = integral
write(104,'(4(I5,X),2D22.15)') i,j,k,l, integral
enddo
call insert_into_ao_integrals_map(int(icount,4),buffer_i,buffer_values)
offset = offset + icount
if (rc /= TREXIO_SUCCESS) then
exit
endif
end do
n_integrals = offset
close(104)
call map_sort(ao_integrals_map)
call map_unique(ao_integrals_map)
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
end

23
devel/trexio/install Executable file
View File

@ -0,0 +1,23 @@
#!/bin/bash
# Check if the QP_ROOT environment variable is set.
if [[ -z ${QP_ROOT} ]]
then
print "The QP_ROOT environment variable is not set."
print "Please reload the quantum_package.rc file."
exit -1
fi
pkg-config --libs trexio > LIB
scripts_list="qp_import_trexio.py"
# Destroy ONLY the symbolic link for the scripts to be used in the
# ${QP_ROOT}/scripts/ directory.
for i in $scripts_list
do
find ${QP_ROOT}/scripts/$i -type l -delete
done
# Create symlink in scripts
ln --symbolic ${PWD}/qp_import_trexio.py $QP_ROOT/scripts

65
devel/trexio/qp_import_trexio.py
View File

@ -68,21 +68,13 @@ def write_ezfio(trexio_filename, filename):
trexio_file = trexio.File(trexio_filename,mode='r',back_end=trexio.TREXIO_HDF5)
basis_type = trexio.read_basis_type(trexio_file)
if basis_type.lower() != "gaussian":
raise TypeError
# if basis_type.lower() != "gaussian":
# raise TypeError
ezfio.set_file(filename)
ezfio.set_trexio_trexio_file(trexio_filename)
print("Electrons\t...\t", end=' ')
num_alpha = trexio.read_electron_up_num(trexio_file)
num_beta = trexio.read_electron_dn_num(trexio_file)
ezfio.set_electrons_elec_alpha_num(num_alpha)
ezfio.set_electrons_elec_beta_num(num_beta)
print("OK")
print("Nuclei\t\t...\t", end=' ')
@ -106,6 +98,23 @@ def write_ezfio(trexio_filename, filename):
print("OK")
print("Electrons\t...\t", end=' ')
try:
num_beta = trexio.read_electron_dn_num(trexio_file)
except:
num_beta = sum(charge)//2
try:
num_alpha = trexio.read_electron_up_num(trexio_file)
except:
num_alpha = sum(charge) - num_beta
ezfio.set_electrons_elec_alpha_num(num_alpha)
ezfio.set_electrons_elec_beta_num(num_beta)
print("OK")
print("Basis\t\t...\t", end=' ')
ezfio.set_basis_basis("Read from TREXIO")
@ -229,6 +238,7 @@ def write_ezfio(trexio_filename, filename):
coef.append(coefficient[j])
expo.append(exponent[j])
ezfio.set_ao_basis_ao_prim_num_max(prim_num_max)
ezfio.set_ao_basis_ao_coef(coef)
ezfio.set_ao_basis_ao_expo(expo)
ezfio.set_ao_basis_ao_basis("Read from TREXIO")
@ -245,10 +255,14 @@ def write_ezfio(trexio_filename, filename):
labels = { "Canonical" : "Canonical",
"RHF" : "Canonical",
"BOYS" : "Localized",
"ROHF" : "Canonical",
"UHF" : "Canonical",
"Natural": "Natural" }
label = labels[trexio.read_mo_type(trexio_file)]
try:
label = labels[trexio.read_mo_type(trexio_file)]
except:
label = "None"
ezfio.set_mo_basis_mo_label(label)
try:
@ -261,17 +275,21 @@ def write_ezfio(trexio_filename, filename):
except trexio.Error:
pass
MoMatrix = trexio.read_mo_coefficient(trexio_file)
mo_num = trexio.read_mo_num(trexio_file)
try:
mo_num = trexio.read_mo_num(trexio_file)
ezfio.set_mo_basis_mo_num(mo_num)
ezfio.set_mo_basis_mo_num(mo_num)
ezfio.set_mo_basis_mo_coef(MoMatrix)
mo_occ = [ 0. for i in range(mo_num) ]
for i in range(num_alpha):
mo_occ[i] += 1.
for i in range(num_beta):
mo_occ[i] += 1.
ezfio.set_mo_basis_mo_occ(mo_occ)
MoMatrix = trexio.read_mo_coefficient(trexio_file)
ezfio.set_mo_basis_mo_coef(MoMatrix)
mo_occ = [ 0. for i in range(mo_num) ]
for i in range(num_alpha):
mo_occ[i] += 1.
for i in range(num_beta):
mo_occ[i] += 1.
ezfio.set_mo_basis_mo_occ(mo_occ)
except:
pass
print("OK")
@ -369,7 +387,8 @@ def get_full_path(file_path):
if __name__ == '__main__':
ARGUMENTS = docopt(__doc__)
trexio_filename = get_full_path(ARGUMENTS['FILE'])
FILE = get_full_path(ARGUMENTS['FILE'])
trexio_filename = FILE
if ARGUMENTS["--output"]:
EZFIO_FILE = get_full_path(ARGUMENTS["--output"])

3726
devel/trexio/trexio_f.f90
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File diff suppressed because it is too large Load Diff

1
devel/trexio/trexio_module.F90 Normal file
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@ -0,0 +1 @@
#include "trexio_f.f90"

20
devel/trexio/uninstall Executable file
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@ -0,0 +1,20 @@
#!/bin/bash
# Check if the QP_ROOT environment variable is set.
if [[ -z ${QP_ROOT} ]]
then
print "The QP_ROOT environment variable is not set."
print "Please reload the quantum_package.rc file."
exit -1
fi
scripts_list="qp_import_trexio.py"
# Destroy ONLY the symbolic link for the scripts to be used in the
# ${QP_ROOT}/scripts/ directory.
for i in $scripts_list
do
find ${QP_ROOT}/scripts/$i -type l -delete
done

14
stable/champ/write_champ_csf.irp.f
View File

@ -2,7 +2,7 @@ subroutine write_champ_csf
implicit none
integer, parameter :: istate=1
character*(2048) :: format
character*(2048) :: fmt
integer :: i, n_elements, j, k
integer, allocatable :: list(:,:)
@ -19,24 +19,24 @@ subroutine write_champ_csf
! Determinants
write(iunit, '(A, I10)') 'determinants', N_det
write(format,*) '(', N_det, '(F12.8, X))'
write(iunit, format) psi_coef(1:N_det,istate)
write(fmt,*) '(', N_det, '(F12.8, X))'
write(iunit, fmt) psi_coef(1:N_det,istate)
write(format,*) '( ', elec_alpha_num, '(I4,X), 2X, ', elec_beta_num, '(I4,X))'
write(fmt,*) '( ', elec_alpha_num, '(I4,X), 2X, ', elec_beta_num, '(I4,X))'
allocate ( list(bit_kind_size,2) )
do i=1, N_det
call bitstring_to_list( psi_det(1,1,i), list(1,1), n_elements, N_int)
call bitstring_to_list( psi_det(1,2,i), list(1,2), n_elements, N_int)
write(iunit,format) list(1:elec_alpha_num,1), list(1:elec_beta_num,2)
write(iunit,fmt) list(1:elec_alpha_num,1), list(1:elec_beta_num,2)
end do
write(iunit, '(A)') 'end'
! CSF
write(iunit, '(A, I10, X, I3)') 'csf', N_csf, N_states
write(format,*) '(', N_csf, '(F12.8, X))'
write(fmt,*) '(', N_csf, '(F12.8, X))'
do i=1,N_states
write(iunit, format) psi_csf_coef(1:N_csf,i)
write(iunit, fmt) psi_csf_coef(1:N_csf,i)
end do
write(iunit, '(A)') 'end'