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Import WF from TREXIO

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This commit is contained in:
Anthony Scemama 2022-04-27 16:06:56 +02:00
parent fcce80d899
commit 9745795b3d
3 changed files with 87 additions and 4 deletions
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8
devel/trexio/export_trexio.irp.f
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@ -12,8 +12,8 @@ subroutine run
! Exports the wave function in TREXIO format ! Exports the wave function in TREXIO format
END_DOC END_DOC
integer(8) :: f ! TREXIO file handle integer(trexio_t) :: f ! TREXIO file handle
integer :: rc integer(trexio_exit_code) :: rc
double precision, allocatable :: factor(:) double precision, allocatable :: factor(:)
print *, 'TREXIO file : '//trim(trexio_filename) print *, 'TREXIO file : '//trim(trexio_filename)
@ -472,7 +472,11 @@ subroutine run
icount = 0_8 icount = 0_8
offset = 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) rc = trexio_set_state (f, 0)
call trexio_assert(rc, TREXIO_SUCCESS)
do k=1,n_det do k=1,n_det
icount += 1_8 icount += 1_8
det_buffer(1:nint, 1:2, icount) = psi_det(1:N_int, 1:2, k) det_buffer(1:nint, 1:2, icount) = psi_det(1:N_int, 1:2, k)

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

4
devel/trexio/import_trexio_integrals.irp.f
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@ -10,8 +10,8 @@ subroutine run
! Program to import integrals from TREXIO ! Program to import integrals from TREXIO
END_DOC END_DOC
integer(8) :: f ! TREXIO file handle integer(trexio_t) :: f ! TREXIO file handle
integer :: rc integer(trexio_exit_code) :: rc
integer ::i,j,k,l,m integer ::i,j,k,l,m
double precision :: integral double precision :: integral