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Fix normalization factor in trexio

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This commit is contained in:
Anthony Scemama 2023-05-31 11:01:51 +02:00
parent f0ad63966a
commit ff5d62f840
3 changed files with 119 additions and 89 deletions
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30
src/trexio/EZFIO.cfg
View File

@ -10,11 +10,17 @@ doc: Name of the exported TREXIO file
interface: ezfio, ocaml, provider interface: ezfio, ocaml, provider
default: None default: None
[export_rdm] [export_basis]
type: logical type: logical
doc: If True, export two-body reduced density matrix doc: If True, export basis set and AOs
interface: ezfio, ocaml, provider interface: ezfio, ocaml, provider
default: False default: True
[export_mos]
type: logical
doc: If True, export basis set and AOs
interface: ezfio, ocaml, provider
default: True
[export_ao_one_e_ints] [export_ao_one_e_ints]
type: logical type: logical
@ -22,12 +28,6 @@ doc: If True, export one-electron integrals in AO basis
interface: ezfio, ocaml, provider interface: ezfio, ocaml, provider
default: False 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] [export_ao_two_e_ints]
type: logical type: logical
doc: If True, export two-electron integrals in AO basis doc: If True, export two-electron integrals in AO basis
@ -40,6 +40,12 @@ doc: If True, export Cholesky-decomposed two-electron integrals in AO basis
interface: ezfio, ocaml, provider interface: ezfio, ocaml, provider
default: False 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_mo_two_e_ints] [export_mo_two_e_ints]
type: logical type: logical
doc: If True, export two-electron integrals in MO basis doc: If True, export two-electron integrals in MO basis
@ -52,3 +58,9 @@ doc: If True, export Cholesky-decomposed two-electron integrals in MO basis
interface: ezfio, ocaml, provider interface: ezfio, ocaml, provider
default: False default: False
[export_rdm]
type: logical
doc: If True, export two-body reduced density matrix
interface: ezfio, ocaml, provider
default: False

2
src/trexio/export_trexio.irp.f
View File

@ -2,6 +2,6 @@ program export_trexio_prog
implicit none implicit none
read_wf = .True. read_wf = .True.
SOFT_TOUCH read_wf SOFT_TOUCH read_wf
call export_trexio call export_trexio(.False.)
end end

176
src/trexio/export_trexio_routines.irp.f
View File

@ -1,15 +1,17 @@
subroutine export_trexio subroutine export_trexio(update)
use trexio use trexio
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Exports the wave function in TREXIO format ! Exports the wave function in TREXIO format
END_DOC END_DOC
logical, intent(in) :: update
integer(trexio_t) :: f(N_states) ! TREXIO file handle integer(trexio_t) :: f(N_states) ! TREXIO file handle
integer(trexio_exit_code) :: rc integer(trexio_exit_code) :: rc
integer :: k integer :: k
double precision, allocatable :: factor(:) double precision, allocatable :: factor(:)
character*(256) :: filenames(N_states) character*(256) :: filenames(N_states)
character :: rw
filenames(1) = trexio_filename filenames(1) = trexio_filename
do k=2,N_states do k=2,N_states
@ -18,15 +20,26 @@ subroutine export_trexio
do k=1,N_states do k=1,N_states
print *, 'TREXIO file : ', trim(filenames(k)) print *, 'TREXIO file : ', trim(filenames(k))
call system('test -f '//trim(filenames(k))//' && mv '//trim(filenames(k))//' '//trim(filenames(k))//'.bak') if (update) then
call system('test -f '//trim(filenames(k))//' && cp -r '//trim(filenames(k))//' '//trim(filenames(k))//'.bak')
else
call system('test -f '//trim(filenames(k))//' && mv '//trim(filenames(k))//' '//trim(filenames(k))//'.bak')
endif
enddo enddo
print *, '' print *, ''
if (update) then
rw = 'u'
else
rw = 'w'
endif
do k=1,N_states do k=1,N_states
if (backend == 0) then if (backend == 0) then
f(k) = trexio_open(filenames(k), 'u', TREXIO_HDF5, rc) f(k) = trexio_open(filenames(k), rw, TREXIO_HDF5, rc)
else if (backend == 1) then else if (backend == 1) then
f(k) = trexio_open(filenames(k), 'u', TREXIO_TEXT, rc) f(k) = trexio_open(filenames(k), rw, TREXIO_TEXT, rc)
endif endif
if (f(k) == 0_8) then if (f(k) == 0_8) then
print *, 'Unable to open TREXIO file for writing' print *, 'Unable to open TREXIO file for writing'
@ -171,92 +184,95 @@ subroutine export_trexio
endif endif
if (export_basis) then
! Basis ! Basis
! ----- ! -----
print *, 'Basis' print *, 'Basis'
rc = trexio_write_basis_type(f(1), 'Gaussian', len('Gaussian'))
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_type(f(1), 'Gaussian', len('Gaussian')) rc = trexio_write_basis_prim_num(f(1), prim_num)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_prim_num(f(1), prim_num) rc = trexio_write_basis_shell_num(f(1), shell_num)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_shell_num(f(1), shell_num) rc = trexio_write_basis_nucleus_index(f(1), basis_nucleus_index)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_nucleus_index(f(1), basis_nucleus_index) rc = trexio_write_basis_shell_ang_mom(f(1), shell_ang_mom)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_shell_ang_mom(f(1), shell_ang_mom) allocate(factor(shell_num))
call trexio_assert(rc, TREXIO_SUCCESS) ! if (ao_normalized) then
! factor(1:shell_num) = shell_normalization_factor(1:shell_num)
! else
factor(1:shell_num) = 1.d0
! endif
rc = trexio_write_basis_shell_factor(f(1), factor)
call trexio_assert(rc, TREXIO_SUCCESS)
allocate(factor(shell_num)) deallocate(factor)
if (ao_normalized) then
factor(1:shell_num) = shell_normalization_factor(1:shell_num)
else
factor(1:shell_num) = 1.d0
endif
rc = trexio_write_basis_shell_factor(f(1), factor)
call trexio_assert(rc, TREXIO_SUCCESS)
deallocate(factor) rc = trexio_write_basis_shell_index(f(1), shell_index)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_shell_index(f(1), shell_index) rc = trexio_write_basis_exponent(f(1), prim_expo)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_exponent(f(1), prim_expo) rc = trexio_write_basis_coefficient(f(1), prim_coef)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_coefficient(f(1), prim_coef) allocate(factor(prim_num))
call trexio_assert(rc, TREXIO_SUCCESS) if (primitives_normalized) then
factor(1:prim_num) = prim_normalization_factor(1:prim_num)
allocate(factor(prim_num)) else
if (primitives_normalized) then factor(1:prim_num) = 1.d0
factor(1:prim_num) = prim_normalization_factor(1:prim_num) endif
else rc = trexio_write_basis_prim_factor(f(1), factor)
factor(1:prim_num) = 1.d0 call trexio_assert(rc, TREXIO_SUCCESS)
endif deallocate(factor)
rc = trexio_write_basis_prim_factor(f(1), factor)
call trexio_assert(rc, TREXIO_SUCCESS)
deallocate(factor)
! Atomic orbitals ! Atomic orbitals
! --------------- ! ---------------
print *, 'AOs' print *, 'AOs'
rc = trexio_write_ao_num(f(1), ao_num) rc = trexio_write_ao_num(f(1), ao_num)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ao_cartesian(f(1), 1) rc = trexio_write_ao_cartesian(f(1), 1)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ao_shell(f(1), ao_shell) rc = trexio_write_ao_shell(f(1), ao_shell)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
integer :: i, pow0(3), powA(3), j, l, nz integer :: i, pow0(3), powA(3), j, l, nz
double precision :: normA, norm0, C_A(3), overlap_x, overlap_z, overlap_y, c double precision :: normA, norm0, C_A(3), overlap_x, overlap_z, overlap_y, c
nz=100 nz=100
C_A(1) = 0.d0 C_A(1) = 0.d0
C_A(2) = 0.d0 C_A(2) = 0.d0
C_A(3) = 0.d0 C_A(3) = 0.d0
allocate(factor(ao_num))
if (ao_normalized) then
do i=1,ao_num
l = ao_first_of_shell(ao_shell(i))
factor(i) = (ao_coef_normalized(i,1)+tiny(1.d0))/(ao_coef_normalized(l,1)+tiny(1.d0))
enddo
else
factor(:) = 1.d0
endif
rc = trexio_write_ao_normalization(f(1), factor)
call trexio_assert(rc, TREXIO_SUCCESS)
deallocate(factor)
allocate(factor(ao_num))
if (ao_normalized) then
do i=1,ao_num
l = ao_first_of_shell(ao_shell(i))
factor(i) = (ao_coef_normalized(i,1)+tiny(1.d0))/(ao_coef_normalized(l,1)+tiny(1.d0))
enddo
else
factor(:) = 1.d0
endif endif
rc = trexio_write_ao_normalization(f(1), factor)
call trexio_assert(rc, TREXIO_SUCCESS)
deallocate(factor)
! One-e AO integrals ! One-e AO integrals
! ------------------ ! ------------------
@ -375,28 +391,30 @@ subroutine export_trexio
! Molecular orbitals ! Molecular orbitals
! ------------------ ! ------------------
print *, 'MOs' if (export_mos) then
print *, 'MOs'
rc = trexio_write_mo_type(f(1), mo_label, len(trim(mo_label))) rc = trexio_write_mo_type(f(1), mo_label, len(trim(mo_label)))
call trexio_assert(rc, TREXIO_SUCCESS)
do k=1,N_states
rc = trexio_write_mo_num(f(k), mo_num)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
enddo
rc = trexio_write_mo_coefficient(f(1), mo_coef) do k=1,N_states
call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_mo_num(f(k), mo_num)
call trexio_assert(rc, TREXIO_SUCCESS)
enddo
if ( (trim(mo_label) == 'Canonical').and. & rc = trexio_write_mo_coefficient(f(1), mo_coef)
(export_mo_two_e_ints_cholesky.or.export_mo_two_e_ints) ) then call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_mo_energy(f(1), fock_matrix_diag_mo)
if ( (trim(mo_label) == 'Canonical').and. &
(export_mo_two_e_ints_cholesky.or.export_mo_two_e_ints) ) then
rc = trexio_write_mo_energy(f(1), fock_matrix_diag_mo)
call trexio_assert(rc, TREXIO_SUCCESS)
endif
rc = trexio_write_mo_class(f(1), mo_class, len(mo_class(1)))
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
endif endif
rc = trexio_write_mo_class(f(1), mo_class, len(mo_class(1)))
call trexio_assert(rc, TREXIO_SUCCESS)
! One-e MO integrals ! One-e MO integrals
! ------------------ ! ------------------