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9e9caf4037 | |||
50d842bfa7 | |||
bb3b69e62b |
@ -31,11 +31,11 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
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call write_int(6,N_det_generators,'Number of generators')
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
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&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ]
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&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ]
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,N_det) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_generators, (N_det,N_states) ]
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&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,N_det) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (N_det,N_states) ]
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&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (N_det) ]
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implicit none
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BEGIN_DOC
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! For Single reference wave functions, the generator is the
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@ -35,7 +35,7 @@ subroutine run
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if (trexio_has_nucleus_repulsion(f)) then
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if (trexio_has_nucleus_repulsion(f) == TREXIO_SUCCESS) then
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rc = trexio_read_nucleus_repulsion(f, s)
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if (rc /= TREXIO_SUCCESS) then
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print *, irp_here
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@ -166,7 +166,7 @@ character(len = 12) :: TREXIO_PACKAGE_VERSION = "2.2.0"
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integer :: TREXIO_VERSION_MAJOR = 2
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integer :: TREXIO_VERSION_MINOR = 2
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integer :: TREXIO_VERSION_PATCH = 0
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character(len = 64) :: TREXIO_GIT_HASH = "dc783bc1e03a48b3d3d020edf6ce349d533dc8d6"
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character(len = 64) :: TREXIO_GIT_HASH = "6edb5a39d7cd093df621dcd10b9a90b0c70b8170"
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interface
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integer(trexio_exit_code) function trexio_delete_metadata (trex_file) bind(C)
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@ -2913,15 +2913,6 @@ interface
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end function trexio_write_mo_num_32
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end interface
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interface
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integer(trexio_exit_code) function trexio_write_determinant_num_32 (trex_file, num) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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integer(c_int32_t), intent(in), value :: num
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end function trexio_write_determinant_num_32
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end interface
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interface
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integer(trexio_exit_code) function trexio_write_state_num_32 (trex_file, num) bind(C)
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use, intrinsic :: iso_c_binding
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@ -3066,15 +3057,6 @@ interface
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end function trexio_write_mo_num_64
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end interface
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interface
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integer(trexio_exit_code) function trexio_write_determinant_num_64 (trex_file, num) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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integer(c_int64_t), intent(in), value :: num
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end function trexio_write_determinant_num_64
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end interface
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interface
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integer(trexio_exit_code) function trexio_write_state_num_64 (trex_file, num) bind(C)
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use, intrinsic :: iso_c_binding
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@ -3219,15 +3201,6 @@ interface
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end function trexio_write_mo_num
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end interface
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interface
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integer(trexio_exit_code) function trexio_write_determinant_num (trex_file, num) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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integer(c_int32_t), intent(in), value :: num
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end function trexio_write_determinant_num
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end interface
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interface
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integer(trexio_exit_code) function trexio_write_state_num (trex_file, num) bind(C)
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use, intrinsic :: iso_c_binding
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@ -4627,6 +4600,15 @@ interface
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integer(c_int64_t), intent(in), value :: trex_file
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end function trexio_has_determinant_coefficient
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end interface
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interface
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integer(trexio_exit_code) function trexio_get_int64_num (trex_file, num) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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integer(c_int32_t), intent(out) :: num
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end function trexio_get_int64_num
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end interface
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interface
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integer(trexio_exit_code) function trexio_read_determinant_list(trex_file, &
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offset_file, buffer_size, list) bind(C)
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@ -4834,7 +4816,7 @@ subroutine trexio_assert(trexio_rc, check_rc, success_message)
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else
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call trexio_string_of_error(trexio_rc, str)
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print *, trim(str)
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error stop 1
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stop 1
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endif
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end subroutine trexio_assert
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