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919662ee0b
| Author | SHA1 | Date | |
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919662ee0b | ||
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a599079240 | ||
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| 4f7eefccfd | |||
| 2794b889d5 |
@ -143,7 +143,7 @@ IRPF90
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to Parameters (IRP) method.
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* Download the latest version of IRPF90
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here : `<https://github.com/scemama/irpf90/releases/latest>`_ and move
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here : `<https://gitlab.com/scemama/irpf90/-/archive/v1.7.2/irpf90-v1.7.2.tar.gz>`_ and move
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the downloaded archive in the :file:`${QP_ROOT}/external` directory
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* Extract the archive and go into the :file:`irpf90-*` directory to run
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6
configure
vendored
6
configure
vendored
@ -297,12 +297,13 @@ EOF
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${QP_ROOT}/bin
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EOF
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rm ${QP_ROOT}/external/opam_installer.sh
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source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
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${QP_ROOT}/bin/opam init --verbose --yes
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${QP_ROOT}/bin/opam init --verbose --yes --comp=4.07.1 --disable-sandboxing
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eval $(${QP_ROOT}/bin/opam env)
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opam install -y ${OCAML_PACKAGES} || exit 1
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@ -310,13 +311,14 @@ EOF
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# Conventional commands
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execute << EOF
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chmod +x "\${QP_ROOT}"/external/opam_installer.sh
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"\${QP_ROOT}"/external/opam_installer.sh --no-backup
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rm --force \${QP_ROOT}/bin/opam
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export OPAMROOT=\${OPAMROOT:-\${QP_ROOT}/external/opam}
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echo \${QP_ROOT}/bin \
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| sh \${QP_ROOT}/external/opam_installer.sh
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rm \${QP_ROOT}/external/opam_installer.sh
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source \${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
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\${QP_ROOT}/bin/opam init --verbose --yes
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\${QP_ROOT}/bin/opam init --verbose --yes --comp=4.07.1 --disable-sandboxing
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eval \$(\${QP_ROOT}/bin/opam env)
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opam install -y \${OCAML_PACKAGES} || exit 1
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EOF
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@ -11,7 +11,7 @@ BEGIN_PROVIDER [ integer, N_int ]
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if (N_int > N_int_max) then
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stop 'N_int > N_int_max'
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endif
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END_PROVIDER
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@ -20,7 +20,7 @@ BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int) ]
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BEGIN_DOC
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! Bitmask to include all possible MOs
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END_DOC
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integer :: i,j,k
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k=0
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do j=1,N_int
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@ -37,34 +37,34 @@ END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask_4, (N_int,4) ]
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implicit none
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integer :: i
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integer :: i
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do i=1,N_int
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full_ijkl_bitmask_4(i,1) = full_ijkl_bitmask(i)
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full_ijkl_bitmask_4(i,2) = full_ijkl_bitmask(i)
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full_ijkl_bitmask_4(i,3) = full_ijkl_bitmask(i)
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full_ijkl_bitmask_4(i,4) = full_ijkl_bitmask(i)
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full_ijkl_bitmask_4(i,1) = full_ijkl_bitmask(i)
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full_ijkl_bitmask_4(i,2) = full_ijkl_bitmask(i)
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full_ijkl_bitmask_4(i,3) = full_ijkl_bitmask(i)
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full_ijkl_bitmask_4(i,4) = full_ijkl_bitmask(i)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), core_inact_act_bitmask_4, (N_int,4) ]
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implicit none
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integer :: i
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integer :: i
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do i=1,N_int
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core_inact_act_bitmask_4(i,1) = reunion_of_core_inact_act_bitmask(i,1)
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core_inact_act_bitmask_4(i,2) = reunion_of_core_inact_act_bitmask(i,1)
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core_inact_act_bitmask_4(i,3) = reunion_of_core_inact_act_bitmask(i,1)
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core_inact_act_bitmask_4(i,4) = reunion_of_core_inact_act_bitmask(i,1)
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core_inact_act_bitmask_4(i,1) = reunion_of_core_inact_act_bitmask(i,1)
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core_inact_act_bitmask_4(i,2) = reunion_of_core_inact_act_bitmask(i,1)
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core_inact_act_bitmask_4(i,3) = reunion_of_core_inact_act_bitmask(i,1)
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core_inact_act_bitmask_4(i,4) = reunion_of_core_inact_act_bitmask(i,1)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask_4, (N_int,4) ]
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implicit none
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integer :: i
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integer :: i
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do i=1,N_int
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virt_bitmask_4(i,1) = virt_bitmask(i,1)
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virt_bitmask_4(i,2) = virt_bitmask(i,1)
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virt_bitmask_4(i,3) = virt_bitmask(i,1)
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virt_bitmask_4(i,4) = virt_bitmask(i,1)
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virt_bitmask_4(i,1) = virt_bitmask(i,1)
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virt_bitmask_4(i,2) = virt_bitmask(i,1)
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virt_bitmask_4(i,3) = virt_bitmask(i,1)
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virt_bitmask_4(i,4) = virt_bitmask(i,1)
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enddo
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END_PROVIDER
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@ -78,491 +78,480 @@ BEGIN_PROVIDER [ integer(bit_kind), HF_bitmask, (N_int,2)]
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END_DOC
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integer :: i,j,n
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integer :: occ(elec_alpha_num)
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HF_bitmask = 0_bit_kind
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do i=1,elec_alpha_num
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occ(i) = i
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occ(i) = i
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enddo
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call list_to_bitstring( HF_bitmask(1,1), occ, elec_alpha_num, N_int)
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! elec_alpha_num <= elec_beta_num, so occ is already OK.
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call list_to_bitstring( HF_bitmask(1,2), occ, elec_beta_num, N_int)
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), ref_bitmask, (N_int,2)]
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implicit none
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BEGIN_DOC
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! Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
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END_DOC
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ref_bitmask = HF_bitmask
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implicit none
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||||
BEGIN_DOC
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! Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
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END_DOC
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ref_bitmask = HF_bitmask
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END_PROVIDER
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BEGIN_PROVIDER [ integer, N_generators_bitmask ]
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implicit none
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BEGIN_DOC
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! Number of bitmasks for generators
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END_DOC
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logical :: exists
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PROVIDE ezfio_filename N_int
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if (mpi_master) then
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call ezfio_has_bitmasks_N_mask_gen(exists)
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if (exists) then
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call ezfio_get_bitmasks_N_mask_gen(N_generators_bitmask)
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integer :: N_int_check
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integer :: bit_kind_check
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call ezfio_get_bitmasks_bit_kind(bit_kind_check)
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if (bit_kind_check /= bit_kind) then
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print *, bit_kind_check, bit_kind
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print *, 'Error: bit_kind is not correct in EZFIO file'
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implicit none
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BEGIN_DOC
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! Number of bitmasks for generators
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END_DOC
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logical :: exists
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PROVIDE ezfio_filename N_int
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if (mpi_master) then
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call ezfio_has_bitmasks_N_mask_gen(exists)
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if (exists) then
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call ezfio_get_bitmasks_N_mask_gen(N_generators_bitmask)
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integer :: N_int_check
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integer :: bit_kind_check
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call ezfio_get_bitmasks_bit_kind(bit_kind_check)
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if (bit_kind_check /= bit_kind) then
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print *, bit_kind_check, bit_kind
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print *, 'Error: bit_kind is not correct in EZFIO file'
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endif
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call ezfio_get_bitmasks_N_int(N_int_check)
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if (N_int_check /= N_int) then
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print *, N_int_check, N_int
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print *, 'Error: N_int is not correct in EZFIO file'
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endif
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else
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N_generators_bitmask = 1
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endif
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call ezfio_get_bitmasks_N_int(N_int_check)
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if (N_int_check /= N_int) then
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print *, N_int_check, N_int
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print *, 'Error: N_int is not correct in EZFIO file'
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endif
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else
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N_generators_bitmask = 1
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ASSERT (N_generators_bitmask > 0)
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call write_int(6,N_generators_bitmask,'N_generators_bitmask')
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endif
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ASSERT (N_generators_bitmask > 0)
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call write_int(6,N_generators_bitmask,'N_generators_bitmask')
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST( N_generators_bitmask, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read N_generators_bitmask with MPI'
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endif
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST( N_generators_bitmask, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read N_generators_bitmask with MPI'
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endif
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IRP_ENDIF
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END_PROVIDER
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BEGIN_PROVIDER [ integer, N_generators_bitmask_restart ]
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implicit none
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BEGIN_DOC
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! Number of bitmasks for generators
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END_DOC
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logical :: exists
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PROVIDE ezfio_filename N_int
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if (mpi_master) then
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call ezfio_has_bitmasks_N_mask_gen(exists)
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if (exists) then
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call ezfio_get_bitmasks_N_mask_gen(N_generators_bitmask_restart)
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integer :: N_int_check
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integer :: bit_kind_check
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call ezfio_get_bitmasks_bit_kind(bit_kind_check)
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if (bit_kind_check /= bit_kind) then
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print *, bit_kind_check, bit_kind
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print *, 'Error: bit_kind is not correct in EZFIO file'
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implicit none
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BEGIN_DOC
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! Number of bitmasks for generators
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END_DOC
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logical :: exists
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PROVIDE ezfio_filename N_int
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||||
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if (mpi_master) then
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call ezfio_has_bitmasks_N_mask_gen(exists)
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if (exists) then
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call ezfio_get_bitmasks_N_mask_gen(N_generators_bitmask_restart)
|
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integer :: N_int_check
|
||||
integer :: bit_kind_check
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call ezfio_get_bitmasks_bit_kind(bit_kind_check)
|
||||
if (bit_kind_check /= bit_kind) then
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print *, bit_kind_check, bit_kind
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||||
print *, 'Error: bit_kind is not correct in EZFIO file'
|
||||
endif
|
||||
call ezfio_get_bitmasks_N_int(N_int_check)
|
||||
if (N_int_check /= N_int) then
|
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print *, N_int_check, N_int
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||||
print *, 'Error: N_int is not correct in EZFIO file'
|
||||
endif
|
||||
else
|
||||
N_generators_bitmask_restart = 1
|
||||
endif
|
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call ezfio_get_bitmasks_N_int(N_int_check)
|
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if (N_int_check /= N_int) then
|
||||
print *, N_int_check, N_int
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||||
print *, 'Error: N_int is not correct in EZFIO file'
|
||||
endif
|
||||
else
|
||||
N_generators_bitmask_restart = 1
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||||
ASSERT (N_generators_bitmask_restart > 0)
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call write_int(6,N_generators_bitmask_restart,'N_generators_bitmask_restart')
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endif
|
||||
ASSERT (N_generators_bitmask_restart > 0)
|
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call write_int(6,N_generators_bitmask_restart,'N_generators_bitmask_restart')
|
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endif
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||||
IRP_IF MPI_DEBUG
|
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print *, irp_here, mpi_rank
|
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( N_generators_bitmask_restart, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read N_generators_bitmask_restart with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( N_generators_bitmask_restart, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read N_generators_bitmask_restart with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask_restart, (N_int,2,6,N_generators_bitmask_restart) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Bitmasks for generator determinants.
|
||||
! (N_int, alpha/beta, hole/particle, generator).
|
||||
!
|
||||
! 3rd index is :
|
||||
!
|
||||
! * 1 : hole for single exc
|
||||
!
|
||||
! * 2 : particle for single exc
|
||||
!
|
||||
! * 3 : hole for 1st exc of double
|
||||
!
|
||||
! * 4 : particle for 1st exc of double
|
||||
!
|
||||
! * 5 : hole for 2nd exc of double
|
||||
!
|
||||
! * 6 : particle for 2nd exc of double
|
||||
!
|
||||
END_DOC
|
||||
logical :: exists
|
||||
PROVIDE ezfio_filename full_ijkl_bitmask N_generators_bitmask N_int
|
||||
PROVIDE generators_bitmask_restart
|
||||
|
||||
if (mpi_master) then
|
||||
call ezfio_has_bitmasks_generators(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_bitmasks_generators(generators_bitmask_restart)
|
||||
else
|
||||
integer :: k, ispin
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Bitmasks for generator determinants.
|
||||
! (N_int, alpha/beta, hole/particle, generator).
|
||||
!
|
||||
! 3rd index is :
|
||||
!
|
||||
! * 1 : hole for single exc
|
||||
!
|
||||
! * 2 : particle for single exc
|
||||
!
|
||||
! * 3 : hole for 1st exc of double
|
||||
!
|
||||
! * 4 : particle for 1st exc of double
|
||||
!
|
||||
! * 5 : hole for 2nd exc of double
|
||||
!
|
||||
! * 6 : particle for 2nd exc of double
|
||||
!
|
||||
END_DOC
|
||||
logical :: exists
|
||||
PROVIDE ezfio_filename full_ijkl_bitmask N_generators_bitmask N_int
|
||||
PROVIDE generators_bitmask_restart
|
||||
|
||||
if (mpi_master) then
|
||||
call ezfio_has_bitmasks_generators(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_bitmasks_generators(generators_bitmask_restart)
|
||||
else
|
||||
integer :: k, ispin
|
||||
do k=1,N_generators_bitmask
|
||||
do ispin=1,2
|
||||
do i=1,N_int
|
||||
generators_bitmask_restart(i,ispin,s_hole ,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask_restart(i,ispin,s_part ,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask_restart(i,ispin,d_hole1,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask_restart(i,ispin,d_part1,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask_restart(i,ispin,d_hole2,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask_restart(i,ispin,d_part2,k) = full_ijkl_bitmask(i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
||||
integer :: i
|
||||
do k=1,N_generators_bitmask
|
||||
do ispin=1,2
|
||||
do i=1,N_int
|
||||
generators_bitmask_restart(i,ispin,s_hole ,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask_restart(i,ispin,s_part ,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask_restart(i,ispin,d_hole1,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask_restart(i,ispin,d_part1,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask_restart(i,ispin,d_hole2,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask_restart(i,ispin,d_part2,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask_restart(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,s_hole,k) )
|
||||
generators_bitmask_restart(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,s_part,k) )
|
||||
generators_bitmask_restart(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_hole1,k) )
|
||||
generators_bitmask_restart(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_part1,k) )
|
||||
generators_bitmask_restart(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_hole2,k) )
|
||||
generators_bitmask_restart(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_part2,k) )
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
||||
integer :: i
|
||||
do k=1,N_generators_bitmask
|
||||
do ispin=1,2
|
||||
do i=1,N_int
|
||||
generators_bitmask_restart(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,s_hole,k) )
|
||||
generators_bitmask_restart(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,s_part,k) )
|
||||
generators_bitmask_restart(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_hole1,k) )
|
||||
generators_bitmask_restart(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_part1,k) )
|
||||
generators_bitmask_restart(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_hole2,k) )
|
||||
generators_bitmask_restart(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_part2,k) )
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( generators_bitmask_restart, N_int*2*6*N_generators_bitmask_restart, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read generators_bitmask_restart with MPI'
|
||||
endif
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( generators_bitmask_restart, N_int*2*6*N_generators_bitmask_restart, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read generators_bitmask_restart with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_bitmask) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Bitmasks for generator determinants.
|
||||
! (N_int, alpha/beta, hole/particle, generator).
|
||||
!
|
||||
! 3rd index is :
|
||||
!
|
||||
! * 1 : hole for single exc
|
||||
!
|
||||
! * 2 : particle for single exc
|
||||
!
|
||||
! * 3 : hole for 1st exc of double
|
||||
!
|
||||
! * 4 : particle for 1st exc of double
|
||||
!
|
||||
! * 5 : hole for 2nd exc of double
|
||||
!
|
||||
! * 6 : particle for 2nd exc of double
|
||||
!
|
||||
END_DOC
|
||||
logical :: exists
|
||||
PROVIDE ezfio_filename full_ijkl_bitmask N_generators_bitmask
|
||||
|
||||
if (mpi_master) then
|
||||
call ezfio_has_bitmasks_generators(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_bitmasks_generators(generators_bitmask)
|
||||
else
|
||||
integer :: k, ispin, i
|
||||
do k=1,N_generators_bitmask
|
||||
do ispin=1,2
|
||||
do i=1,N_int
|
||||
generators_bitmask(i,ispin,s_hole ,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask(i,ispin,s_part ,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask(i,ispin,d_hole1,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask(i,ispin,d_part1,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask(i,ispin,d_hole2,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask(i,ispin,d_part2,k) = full_ijkl_bitmask(i)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Bitmasks for generator determinants.
|
||||
! (N_int, alpha/beta, hole/particle, generator).
|
||||
!
|
||||
! 3rd index is :
|
||||
!
|
||||
! * 1 : hole for single exc
|
||||
!
|
||||
! * 2 : particle for single exc
|
||||
!
|
||||
! * 3 : hole for 1st exc of double
|
||||
!
|
||||
! * 4 : particle for 1st exc of double
|
||||
!
|
||||
! * 5 : hole for 2nd exc of double
|
||||
!
|
||||
! * 6 : particle for 2nd exc of double
|
||||
!
|
||||
END_DOC
|
||||
logical :: exists
|
||||
PROVIDE ezfio_filename full_ijkl_bitmask N_generators_bitmask
|
||||
|
||||
if (mpi_master) then
|
||||
call ezfio_has_bitmasks_generators(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_bitmasks_generators(generators_bitmask)
|
||||
else
|
||||
integer :: k, ispin, i
|
||||
do k=1,N_generators_bitmask
|
||||
do ispin=1,2
|
||||
do i=1,N_int
|
||||
generators_bitmask(i,ispin,s_hole ,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask(i,ispin,s_part ,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask(i,ispin,d_hole1,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask(i,ispin,d_part1,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask(i,ispin,d_hole2,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask(i,ispin,d_part2,k) = full_ijkl_bitmask(i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
||||
do k=1,N_generators_bitmask
|
||||
do ispin=1,2
|
||||
do i=1,N_int
|
||||
generators_bitmask(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,s_hole,k) )
|
||||
generators_bitmask(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,s_part,k) )
|
||||
generators_bitmask(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_hole1,k) )
|
||||
generators_bitmask(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_part1,k) )
|
||||
generators_bitmask(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_hole2,k) )
|
||||
generators_bitmask(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_part2,k) )
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
endif
|
||||
|
||||
do k=1,N_generators_bitmask
|
||||
do ispin=1,2
|
||||
do i=1,N_int
|
||||
generators_bitmask(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,s_hole,k) )
|
||||
generators_bitmask(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,s_part,k) )
|
||||
generators_bitmask(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_hole1,k) )
|
||||
generators_bitmask(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_part1,k) )
|
||||
generators_bitmask(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_hole2,k) )
|
||||
generators_bitmask(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_part2,k) )
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( generators_bitmask, N_int*2*6*N_generators_bitmask, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read generators_bitmask with MPI'
|
||||
endif
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( generators_bitmask, N_int*2*6*N_generators_bitmask, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read generators_bitmask with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_cas_bitmask ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of bitmasks for CAS
|
||||
END_DOC
|
||||
logical :: exists
|
||||
PROVIDE ezfio_filename
|
||||
PROVIDE N_cas_bitmask N_int
|
||||
if (mpi_master) then
|
||||
call ezfio_has_bitmasks_N_mask_cas(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_bitmasks_N_mask_cas(N_cas_bitmask)
|
||||
integer :: N_int_check
|
||||
integer :: bit_kind_check
|
||||
call ezfio_get_bitmasks_bit_kind(bit_kind_check)
|
||||
if (bit_kind_check /= bit_kind) then
|
||||
print *, bit_kind_check, bit_kind
|
||||
print *, 'Error: bit_kind is not correct in EZFIO file'
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of bitmasks for CAS
|
||||
END_DOC
|
||||
logical :: exists
|
||||
PROVIDE ezfio_filename
|
||||
PROVIDE N_cas_bitmask N_int
|
||||
if (mpi_master) then
|
||||
call ezfio_has_bitmasks_N_mask_cas(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_bitmasks_N_mask_cas(N_cas_bitmask)
|
||||
integer :: N_int_check
|
||||
integer :: bit_kind_check
|
||||
call ezfio_get_bitmasks_bit_kind(bit_kind_check)
|
||||
if (bit_kind_check /= bit_kind) then
|
||||
print *, bit_kind_check, bit_kind
|
||||
print *, 'Error: bit_kind is not correct in EZFIO file'
|
||||
endif
|
||||
call ezfio_get_bitmasks_N_int(N_int_check)
|
||||
if (N_int_check /= N_int) then
|
||||
print *, N_int_check, N_int
|
||||
print *, 'Error: N_int is not correct in EZFIO file'
|
||||
endif
|
||||
else
|
||||
N_cas_bitmask = 1
|
||||
endif
|
||||
call ezfio_get_bitmasks_N_int(N_int_check)
|
||||
if (N_int_check /= N_int) then
|
||||
print *, N_int_check, N_int
|
||||
print *, 'Error: N_int is not correct in EZFIO file'
|
||||
endif
|
||||
else
|
||||
N_cas_bitmask = 1
|
||||
call write_int(6,N_cas_bitmask,'N_cas_bitmask')
|
||||
endif
|
||||
call write_int(6,N_cas_bitmask,'N_cas_bitmask')
|
||||
endif
|
||||
ASSERT (N_cas_bitmask > 0)
|
||||
ASSERT (N_cas_bitmask > 0)
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( N_cas_bitmask, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read N_cas_bitmask with MPI'
|
||||
endif
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( N_cas_bitmask, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read N_cas_bitmask with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
|
||||
END_DOC
|
||||
logical :: exists
|
||||
integer :: i,i_part,i_gen,j,k
|
||||
PROVIDE ezfio_filename generators_bitmask_restart full_ijkl_bitmask
|
||||
PROVIDE n_generators_bitmask HF_bitmask
|
||||
|
||||
if (mpi_master) then
|
||||
call ezfio_has_bitmasks_cas(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_bitmasks_cas(cas_bitmask)
|
||||
else
|
||||
if(N_generators_bitmask == 1)then
|
||||
do j=1, N_cas_bitmask
|
||||
do i=1, N_int
|
||||
cas_bitmask(i,1,j) = iand(not(HF_bitmask(i,1)),full_ijkl_bitmask(i))
|
||||
cas_bitmask(i,2,j) = iand(not(HF_bitmask(i,2)),full_ijkl_bitmask(i))
|
||||
enddo
|
||||
enddo
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
|
||||
END_DOC
|
||||
logical :: exists
|
||||
integer :: i,i_part,i_gen,j,k
|
||||
PROVIDE ezfio_filename generators_bitmask_restart full_ijkl_bitmask
|
||||
PROVIDE n_generators_bitmask HF_bitmask
|
||||
|
||||
if (mpi_master) then
|
||||
call ezfio_has_bitmasks_cas(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_bitmasks_cas(cas_bitmask)
|
||||
else
|
||||
i_part = 2
|
||||
i_gen = 1
|
||||
do j=1, N_cas_bitmask
|
||||
do i=1, N_int
|
||||
cas_bitmask(i,1,j) = generators_bitmask_restart(i,1,i_part,i_gen)
|
||||
cas_bitmask(i,2,j) = generators_bitmask_restart(i,2,i_part,i_gen)
|
||||
enddo
|
||||
enddo
|
||||
if(N_generators_bitmask == 1)then
|
||||
do j=1, N_cas_bitmask
|
||||
do i=1, N_int
|
||||
cas_bitmask(i,1,j) = iand(not(HF_bitmask(i,1)),full_ijkl_bitmask(i))
|
||||
cas_bitmask(i,2,j) = iand(not(HF_bitmask(i,2)),full_ijkl_bitmask(i))
|
||||
enddo
|
||||
enddo
|
||||
else
|
||||
i_part = 2
|
||||
i_gen = 1
|
||||
do j=1, N_cas_bitmask
|
||||
do i=1, N_int
|
||||
cas_bitmask(i,1,j) = generators_bitmask_restart(i,1,i_part,i_gen)
|
||||
cas_bitmask(i,2,j) = generators_bitmask_restart(i,2,i_part,i_gen)
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
do i=1,N_cas_bitmask
|
||||
do j = 1, N_cas_bitmask
|
||||
do k=1,N_int
|
||||
cas_bitmask(k,j,i) = iand(cas_bitmask(k,j,i),full_ijkl_bitmask(k))
|
||||
do i=1,N_cas_bitmask
|
||||
do j = 1, N_cas_bitmask
|
||||
do k=1,N_int
|
||||
cas_bitmask(k,j,i) = iand(cas_bitmask(k,j,i),full_ijkl_bitmask(k))
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
write(*,*) 'Read CAS bitmask'
|
||||
endif
|
||||
write(*,*) 'Read CAS bitmask'
|
||||
endif
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( cas_bitmask, N_int*2*N_cas_bitmask, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read cas_bitmask with MPI'
|
||||
endif
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( cas_bitmask, N_int*2*N_cas_bitmask, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read cas_bitmask with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, n_core_inact_orb ]
|
||||
implicit none
|
||||
integer :: i
|
||||
n_core_inact_orb = 0
|
||||
do i = 1, N_int
|
||||
n_core_inact_orb += popcnt(reunion_of_core_inact_bitmask(i,1))
|
||||
enddo
|
||||
ENd_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_core_inact_bitmask, (N_int,2)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Reunion of the core and inactive and virtual bitmasks
|
||||
END_DOC
|
||||
integer :: i
|
||||
do i = 1, N_int
|
||||
reunion_of_core_inact_bitmask(i,1) = ior(core_bitmask(i,1),inact_bitmask(i,1))
|
||||
reunion_of_core_inact_bitmask(i,2) = ior(core_bitmask(i,2),inact_bitmask(i,2))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_core_inact_bitmask, (N_int,2)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Reunion of the core and inactive and virtual bitmasks
|
||||
END_DOC
|
||||
integer :: i
|
||||
do i = 1, N_int
|
||||
reunion_of_core_inact_bitmask(i,1) = ior(core_bitmask(i,1),inact_bitmask(i,1))
|
||||
reunion_of_core_inact_bitmask(i,2) = ior(core_bitmask(i,2),inact_bitmask(i,2))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [integer(bit_kind), reunion_of_core_inact_act_bitmask, (N_int,2)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Reunion of the core, inactive and active bitmasks
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
|
||||
do i = 1, N_int
|
||||
reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),act_bitmask(i,1))
|
||||
reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),act_bitmask(i,2))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
BEGIN_PROVIDER [integer(bit_kind), reunion_of_inact_act_bitmask, (N_int,2)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Reunion of the inactive and active bitmasks
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
|
||||
do i = 1, N_int
|
||||
reunion_of_inact_act_bitmask(i,1) = ior(inact_bitmask(i,1),act_bitmask(i,1))
|
||||
reunion_of_inact_act_bitmask(i,2) = ior(inact_bitmask(i,2),act_bitmask(i,2))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask, (N_int,2)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Reunion of the inactive, active and virtual bitmasks
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
do i = 1, N_int
|
||||
reunion_of_bitmask(i,1) = ior(ior(cas_bitmask(i,1,1),inact_bitmask(i,1)),virt_bitmask(i,1))
|
||||
reunion_of_bitmask(i,2) = ior(ior(cas_bitmask(i,2,1),inact_bitmask(i,2)),virt_bitmask(i,2))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
BEGIN_PROVIDER [integer(bit_kind), reunion_of_core_inact_act_bitmask, (N_int,2)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Reunion of the core, inactive and active bitmasks
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
|
||||
do i = 1, N_int
|
||||
reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),act_bitmask(i,1))
|
||||
reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),act_bitmask(i,2))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask, (N_int,2)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Reunion of the inactive, active and virtual bitmasks
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
do i = 1, N_int
|
||||
reunion_of_bitmask(i,1) = ior(ior(cas_bitmask(i,1,1),inact_bitmask(i,1)),virt_bitmask(i,1))
|
||||
reunion_of_bitmask(i,2) = ior(ior(cas_bitmask(i,2,1),inact_bitmask(i,2)),virt_bitmask(i,2))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), inact_virt_bitmask, (N_int,2)]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), core_inact_virt_bitmask, (N_int,2)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Reunion of the inactive and virtual bitmasks
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
do i = 1, N_int
|
||||
inact_virt_bitmask(i,1) = ior(inact_bitmask(i,1),virt_bitmask(i,1))
|
||||
inact_virt_bitmask(i,2) = ior(inact_bitmask(i,2),virt_bitmask(i,2))
|
||||
core_inact_virt_bitmask(i,1) = ior(core_bitmask(i,1),inact_virt_bitmask(i,1))
|
||||
core_inact_virt_bitmask(i,2) = ior(core_bitmask(i,2),inact_virt_bitmask(i,2))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Reunion of the inactive and virtual bitmasks
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
do i = 1, N_int
|
||||
inact_virt_bitmask(i,1) = ior(inact_bitmask(i,1),virt_bitmask(i,1))
|
||||
inact_virt_bitmask(i,2) = ior(inact_bitmask(i,2),virt_bitmask(i,2))
|
||||
core_inact_virt_bitmask(i,1) = ior(core_bitmask(i,1),inact_virt_bitmask(i,1))
|
||||
core_inact_virt_bitmask(i,2) = ior(core_bitmask(i,2),inact_virt_bitmask(i,2))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, i_bitmask_gen ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Current bitmask for the generators
|
||||
END_DOC
|
||||
i_bitmask_gen = 1
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Current bitmask for the generators
|
||||
END_DOC
|
||||
i_bitmask_gen = 1
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), unpaired_alpha_electrons, (N_int)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Bitmask reprenting the unpaired alpha electrons in the HF_bitmask
|
||||
END_DOC
|
||||
integer :: i
|
||||
unpaired_alpha_electrons = 0_bit_kind
|
||||
do i = 1, N_int
|
||||
unpaired_alpha_electrons(i) = xor(HF_bitmask(i,1),HF_bitmask(i,2))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
BEGIN_PROVIDER [ integer(bit_kind), unpaired_alpha_electrons, (N_int)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Bitmask reprenting the unpaired alpha electrons in the HF_bitmask
|
||||
END_DOC
|
||||
integer :: i
|
||||
unpaired_alpha_electrons = 0_bit_kind
|
||||
do i = 1, N_int
|
||||
unpaired_alpha_electrons(i) = xor(HF_bitmask(i,1),HF_bitmask(i,2))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer(bit_kind), closed_shell_ref_bitmask, (N_int,2)]
|
||||
implicit none
|
||||
integer :: i,j
|
||||
do i = 1, N_int
|
||||
closed_shell_ref_bitmask(i,1) = ior(ref_bitmask(i,1),cas_bitmask(i,1,1))
|
||||
closed_shell_ref_bitmask(i,2) = ior(ref_bitmask(i,2),cas_bitmask(i,2,1))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
BEGIN_PROVIDER [integer(bit_kind), closed_shell_ref_bitmask, (N_int,2)]
|
||||
implicit none
|
||||
integer :: i,j
|
||||
do i = 1, N_int
|
||||
closed_shell_ref_bitmask(i,1) = ior(ref_bitmask(i,1),cas_bitmask(i,1,1))
|
||||
closed_shell_ref_bitmask(i,2) = ior(ref_bitmask(i,2),cas_bitmask(i,2,1))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_cas_inact_bitmask, (N_int,2)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Reunion of the inactive, active and virtual bitmasks
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
do i = 1, N_int
|
||||
reunion_of_cas_inact_bitmask(i,1) = ior(act_bitmask(i,1),inact_bitmask(i,1))
|
||||
reunion_of_cas_inact_bitmask(i,2) = ior(act_bitmask(i,2),inact_bitmask(i,2))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [integer, n_core_orb_allocate]
|
||||
implicit none
|
||||
n_core_orb_allocate = max(n_core_orb,1)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer, n_inact_orb_allocate]
|
||||
implicit none
|
||||
n_inact_orb_allocate = max(n_inact_orb,1)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer, n_virt_orb_allocate]
|
||||
implicit none
|
||||
n_virt_orb_allocate = max(n_virt_orb,1)
|
||||
END_PROVIDER
|
||||
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_cas_inact_bitmask, (N_int,2)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Reunion of the inactive, active and virtual bitmasks
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
do i = 1, N_int
|
||||
reunion_of_cas_inact_bitmask(i,1) = ior(act_bitmask(i,1),inact_bitmask(i,1))
|
||||
reunion_of_cas_inact_bitmask(i,2) = ior(act_bitmask(i,2),inact_bitmask(i,2))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -1,250 +1,382 @@
|
||||
use bitmasks
|
||||
|
||||
BEGIN_PROVIDER [ integer, n_core_orb]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of core MOs
|
||||
END_DOC
|
||||
integer :: i
|
||||
|
||||
n_core_orb = 0
|
||||
do i = 1, mo_num
|
||||
if(mo_class(i) == 'Core')then
|
||||
n_core_orb += 1
|
||||
endif
|
||||
enddo
|
||||
|
||||
call write_int(6,n_core_orb, 'Number of core MOs')
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, n_core_orb]
|
||||
&BEGIN_PROVIDER [ integer, n_inact_orb ]
|
||||
&BEGIN_PROVIDER [ integer, n_act_orb]
|
||||
&BEGIN_PROVIDER [ integer, n_virt_orb ]
|
||||
&BEGIN_PROVIDER [ integer, n_del_orb ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
||||
! in post CAS methods
|
||||
! n_inact_orb : Number of inactive orbitals
|
||||
! virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
||||
! in post CAS methods
|
||||
! n_virt_orb : Number of virtual orbitals
|
||||
! list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
||||
! in post CAS methods
|
||||
! list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
||||
! in post CAS methods
|
||||
! list_inact_reverse : reverse list of inactive orbitals
|
||||
! list_inact_reverse(i) = 0 ::> not an inactive
|
||||
! list_inact_reverse(i) = k ::> IS the kth inactive
|
||||
! list_virt_reverse : reverse list of virtual orbitals
|
||||
! list_virt_reverse(i) = 0 ::> not an virtual
|
||||
! list_virt_reverse(i) = k ::> IS the kth virtual
|
||||
! list_act(i) = index of the ith active orbital
|
||||
!
|
||||
! list_act_reverse : reverse list of active orbitals
|
||||
! list_act_reverse(i) = 0 ::> not an active
|
||||
! list_act_reverse(i) = k ::> IS the kth active orbital
|
||||
END_DOC
|
||||
logical :: exists
|
||||
integer :: j,i
|
||||
BEGIN_PROVIDER [ integer, n_inact_orb ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of inactive MOs
|
||||
END_DOC
|
||||
integer :: i
|
||||
|
||||
n_inact_orb = 0
|
||||
do i = 1, mo_num
|
||||
if (mo_class(i) == 'Inactive')then
|
||||
n_inact_orb += 1
|
||||
endif
|
||||
enddo
|
||||
|
||||
call write_int(6,n_inact_orb,'Number of inactive MOs')
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
n_core_orb = 0
|
||||
n_inact_orb = 0
|
||||
n_act_orb = 0
|
||||
n_virt_orb = 0
|
||||
n_del_orb = 0
|
||||
do i = 1, mo_num
|
||||
if(mo_class(i) == 'Core')then
|
||||
n_core_orb += 1
|
||||
else if (mo_class(i) == 'Inactive')then
|
||||
n_inact_orb += 1
|
||||
else if (mo_class(i) == 'Active')then
|
||||
n_act_orb += 1
|
||||
else if (mo_class(i) == 'Virtual')then
|
||||
n_virt_orb += 1
|
||||
else if (mo_class(i) == 'Deleted')then
|
||||
n_del_orb += 1
|
||||
endif
|
||||
enddo
|
||||
BEGIN_PROVIDER [ integer, n_act_orb]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of active MOs
|
||||
END_DOC
|
||||
integer :: i
|
||||
|
||||
n_act_orb = 0
|
||||
do i = 1, mo_num
|
||||
if (mo_class(i) == 'Active')then
|
||||
n_act_orb += 1
|
||||
endif
|
||||
enddo
|
||||
|
||||
call write_int(6,n_act_orb, 'Number of active MOs')
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, n_virt_orb ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of virtual MOs
|
||||
END_DOC
|
||||
integer :: i
|
||||
|
||||
n_virt_orb = 0
|
||||
do i = 1, mo_num
|
||||
if (mo_class(i) == 'Virtual')then
|
||||
n_virt_orb += 1
|
||||
endif
|
||||
enddo
|
||||
|
||||
call write_int(6,n_virt_orb, 'Number of virtual MOs')
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, n_del_orb ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of deleted MOs
|
||||
END_DOC
|
||||
integer :: i
|
||||
|
||||
n_del_orb = 0
|
||||
do i = 1, mo_num
|
||||
if (mo_class(i) == 'Deleted')then
|
||||
n_del_orb += 1
|
||||
endif
|
||||
enddo
|
||||
|
||||
call write_int(6,n_del_orb, 'Number of deleted MOs')
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
call write_int(6,n_core_orb, 'Number of core MOs')
|
||||
call write_int(6,n_inact_orb,'Number of inactive MOs')
|
||||
call write_int(6,n_act_orb, 'Number of active MOs')
|
||||
call write_int(6,n_virt_orb, 'Number of virtual MOs')
|
||||
call write_int(6,n_del_orb, 'Number of deleted MOs')
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [integer, dim_list_core_orb]
|
||||
&BEGIN_PROVIDER [integer, dim_list_inact_orb]
|
||||
&BEGIN_PROVIDER [integer, dim_list_virt_orb]
|
||||
&BEGIN_PROVIDER [integer, dim_list_act_orb]
|
||||
&BEGIN_PROVIDER [integer, dim_list_del_orb]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! dimensions for the allocation of list_inact, list_virt, list_core and list_act
|
||||
! it is at least 1
|
||||
END_DOC
|
||||
dim_list_core_orb = max(n_core_orb,1)
|
||||
dim_list_inact_orb = max(n_inact_orb,1)
|
||||
dim_list_virt_orb = max(n_virt_orb,1)
|
||||
dim_list_act_orb = max(n_act_orb,1)
|
||||
dim_list_del_orb = max(n_del_orb,1)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, list_inact, (dim_list_inact_orb)]
|
||||
&BEGIN_PROVIDER [ integer, list_virt, (dim_list_virt_orb)]
|
||||
&BEGIN_PROVIDER [ integer, list_inact_reverse, (mo_num)]
|
||||
&BEGIN_PROVIDER [ integer, list_virt_reverse, (mo_num)]
|
||||
&BEGIN_PROVIDER [ integer, list_del_reverse, (mo_num)]
|
||||
&BEGIN_PROVIDER [ integer, list_del, (mo_num)]
|
||||
&BEGIN_PROVIDER [integer, list_core, (dim_list_core_orb)]
|
||||
&BEGIN_PROVIDER [integer, list_core_reverse, (mo_num)]
|
||||
&BEGIN_PROVIDER [integer, list_act, (dim_list_act_orb)]
|
||||
&BEGIN_PROVIDER [integer, list_act_reverse, (mo_num)]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), core_bitmask, (N_int,2)]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), inact_bitmask, (N_int,2) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), act_bitmask, (N_int,2) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask, (N_int,2) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), del_bitmask, (N_int,2) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
||||
! in post CAS methods
|
||||
! n_inact_orb : Number of inactive orbitals
|
||||
! virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
||||
! in post CAS methods
|
||||
! n_virt_orb : Number of virtual orbitals
|
||||
! list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
||||
! in post CAS methods
|
||||
! list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
||||
! in post CAS methods
|
||||
! list_inact_reverse : reverse list of inactive orbitals
|
||||
! list_inact_reverse(i) = 0 ::> not an inactive
|
||||
! list_inact_reverse(i) = k ::> IS the kth inactive
|
||||
! list_virt_reverse : reverse list of virtual orbitals
|
||||
! list_virt_reverse(i) = 0 ::> not an virtual
|
||||
! list_virt_reverse(i) = k ::> IS the kth virtual
|
||||
! list_act(i) = index of the ith active orbital
|
||||
!
|
||||
! list_act_reverse : reverse list of active orbitals
|
||||
! list_act_reverse(i) = 0 ::> not an active
|
||||
! list_act_reverse(i) = k ::> IS the kth active orbital
|
||||
END_DOC
|
||||
logical :: exists
|
||||
integer :: j,i
|
||||
integer :: n_core_orb_tmp, n_inact_orb_tmp, n_act_orb_tmp, n_virt_orb_tmp,n_del_orb_tmp
|
||||
integer :: list_core_tmp(N_int*bit_kind_size)
|
||||
integer :: list_inact_tmp(N_int*bit_kind_size)
|
||||
integer :: list_act_tmp(N_int*bit_kind_size)
|
||||
integer :: list_virt_tmp(N_int*bit_kind_size)
|
||||
integer :: list_del_tmp(N_int*bit_kind_size)
|
||||
list_core = 0
|
||||
list_inact = 0
|
||||
list_act = 0
|
||||
list_virt = 0
|
||||
list_del = 0
|
||||
list_core_reverse = 0
|
||||
list_inact_reverse = 0
|
||||
list_act_reverse = 0
|
||||
list_virt_reverse = 0
|
||||
list_del_reverse = 0
|
||||
n_core_orb_tmp = 0
|
||||
n_inact_orb_tmp = 0
|
||||
n_act_orb_tmp = 0
|
||||
n_virt_orb_tmp = 0
|
||||
n_del_orb_tmp = 0
|
||||
core_bitmask = 0_bit_kind
|
||||
inact_bitmask = 0_bit_kind
|
||||
act_bitmask = 0_bit_kind
|
||||
virt_bitmask = 0_bit_kind
|
||||
do i = 1, mo_num
|
||||
if(mo_class(i) == 'Core')then
|
||||
n_core_orb_tmp += 1
|
||||
list_core(n_core_orb_tmp) = i
|
||||
list_core_tmp(n_core_orb_tmp) = i
|
||||
list_core_reverse(i) = n_core_orb_tmp
|
||||
else if (mo_class(i) == 'Inactive')then
|
||||
n_inact_orb_tmp += 1
|
||||
list_inact(n_inact_orb_tmp) = i
|
||||
list_inact_tmp(n_inact_orb_tmp) = i
|
||||
list_inact_reverse(i) = n_inact_orb_tmp
|
||||
else if (mo_class(i) == 'Active')then
|
||||
n_act_orb_tmp += 1
|
||||
list_act(n_act_orb_tmp) = i
|
||||
list_act_tmp(n_act_orb_tmp) = i
|
||||
list_act_reverse(i) = n_act_orb_tmp
|
||||
else if (mo_class(i) == 'Virtual')then
|
||||
n_virt_orb_tmp += 1
|
||||
list_virt(n_virt_orb_tmp) = i
|
||||
list_virt_tmp(n_virt_orb_tmp) = i
|
||||
list_virt_reverse(i) = n_virt_orb_tmp
|
||||
else if (mo_class(i) == 'Deleted')then
|
||||
n_del_orb_tmp += 1
|
||||
list_del(n_del_orb_tmp) = i
|
||||
list_del_tmp(n_del_orb_tmp) = i
|
||||
list_del_reverse(i) = n_del_orb_tmp
|
||||
endif
|
||||
enddo
|
||||
|
||||
if(n_core_orb.ne.0)then
|
||||
call list_to_bitstring( core_bitmask(1,1), list_core, n_core_orb, N_int)
|
||||
call list_to_bitstring( core_bitmask(1,2), list_core, n_core_orb, N_int)
|
||||
endif
|
||||
if(n_inact_orb.ne.0)then
|
||||
call list_to_bitstring( inact_bitmask(1,1), list_inact, n_inact_orb, N_int)
|
||||
call list_to_bitstring( inact_bitmask(1,2), list_inact, n_inact_orb, N_int)
|
||||
endif
|
||||
if(n_act_orb.ne.0)then
|
||||
call list_to_bitstring( act_bitmask(1,1), list_act, n_act_orb, N_int)
|
||||
call list_to_bitstring( act_bitmask(1,2), list_act, n_act_orb, N_int)
|
||||
endif
|
||||
if(n_virt_orb.ne.0)then
|
||||
call list_to_bitstring( virt_bitmask(1,1), list_virt, n_virt_orb, N_int)
|
||||
call list_to_bitstring( virt_bitmask(1,2), list_virt, n_virt_orb, N_int)
|
||||
endif
|
||||
if(n_del_orb.ne.0)then
|
||||
call list_to_bitstring( del_bitmask(1,1), list_del, n_del_orb, N_int)
|
||||
call list_to_bitstring( del_bitmask(1,2), list_del, n_del_orb, N_int)
|
||||
endif
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
BEGIN_PROVIDER [ integer, n_core_inact_orb ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! n_core + n_inact
|
||||
END_DOC
|
||||
integer :: i
|
||||
n_core_inact_orb = 0
|
||||
do i = 1, N_int
|
||||
n_core_inact_orb += popcnt(reunion_of_core_inact_bitmask(i,1))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer, n_inact_act_orb ]
|
||||
implicit none
|
||||
n_inact_act_orb = (n_inact_orb+n_act_orb)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! n_inact + n_act
|
||||
END_DOC
|
||||
n_inact_act_orb = (n_inact_orb+n_act_orb)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer, dim_list_core_orb]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! dimensions for the allocation of list_core.
|
||||
! it is at least 1
|
||||
END_DOC
|
||||
dim_list_core_orb = max(n_core_orb,1)
|
||||
END_PROVIDER
|
||||
|
||||
END_PROVIDER
|
||||
BEGIN_PROVIDER [integer, dim_list_inact_orb]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! dimensions for the allocation of list_inact.
|
||||
! it is at least 1
|
||||
END_DOC
|
||||
dim_list_inact_orb = max(n_inact_orb,1)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer, list_inact_act, (n_inact_act_orb)]
|
||||
integer :: i,itmp
|
||||
itmp = 0
|
||||
do i = 1, n_inact_orb
|
||||
itmp += 1
|
||||
list_inact_act(itmp) = list_inact(i)
|
||||
enddo
|
||||
do i = 1, n_act_orb
|
||||
itmp += 1
|
||||
list_inact_act(itmp) = list_act(i)
|
||||
enddo
|
||||
END_PROVIDER
|
||||
BEGIN_PROVIDER [integer, dim_list_act_orb]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! dimensions for the allocation of list_act.
|
||||
! it is at least 1
|
||||
END_DOC
|
||||
dim_list_act_orb = max(n_act_orb,1)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer, dim_list_virt_orb]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! dimensions for the allocation of list_virt.
|
||||
! it is at least 1
|
||||
END_DOC
|
||||
dim_list_virt_orb = max(n_virt_orb,1)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer, dim_list_del_orb]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! dimensions for the allocation of list_del.
|
||||
! it is at least 1
|
||||
END_DOC
|
||||
dim_list_del_orb = max(n_del_orb,1)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer, n_core_inact_act_orb ]
|
||||
implicit none
|
||||
n_core_inact_act_orb = (n_core_orb + n_inact_orb + n_act_orb)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of core inactive and active MOs
|
||||
END_DOC
|
||||
n_core_inact_act_orb = (n_core_orb + n_inact_orb + n_act_orb)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer, list_core_inact_act, (n_core_inact_act_orb)]
|
||||
&BEGIN_PROVIDER [ integer, list_core_inact_act_reverse, (n_core_inact_act_orb)]
|
||||
integer :: i,itmp
|
||||
itmp = 0
|
||||
do i = 1, n_core_orb
|
||||
itmp += 1
|
||||
list_core_inact_act(itmp) = list_core(i)
|
||||
enddo
|
||||
do i = 1, n_inact_orb
|
||||
itmp += 1
|
||||
list_core_inact_act(itmp) = list_inact(i)
|
||||
enddo
|
||||
do i = 1, n_act_orb
|
||||
itmp += 1
|
||||
list_core_inact_act(itmp) = list_act(i)
|
||||
enddo
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), core_bitmask , (N_int,2) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), inact_bitmask, (N_int,2) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), act_bitmask , (N_int,2) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask , (N_int,2) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), del_bitmask , (N_int,2) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Bitmask identifying the core/inactive/active/virtual/deleted MOs
|
||||
END_DOC
|
||||
|
||||
integer :: occ_inact(N_int*bit_kind_size)
|
||||
occ_inact = 0
|
||||
call bitstring_to_list(reunion_of_core_inact_act_bitmask(1,1), occ_inact(1), itest, N_int)
|
||||
list_inact_reverse = 0
|
||||
do i = 1, n_core_inact_act_orb
|
||||
list_core_inact_act_reverse(occ_inact(i)) = i
|
||||
enddo
|
||||
END_PROVIDER
|
||||
core_bitmask = 0_bit_kind
|
||||
inact_bitmask = 0_bit_kind
|
||||
act_bitmask = 0_bit_kind
|
||||
virt_bitmask = 0_bit_kind
|
||||
del_bitmask = 0_bit_kind
|
||||
|
||||
if(n_core_orb > 0)then
|
||||
call list_to_bitstring( core_bitmask(1,1), list_core, n_core_orb, N_int)
|
||||
call list_to_bitstring( core_bitmask(1,2), list_core, n_core_orb, N_int)
|
||||
endif
|
||||
if(n_inact_orb > 0)then
|
||||
call list_to_bitstring( inact_bitmask(1,1), list_inact, n_inact_orb, N_int)
|
||||
call list_to_bitstring( inact_bitmask(1,2), list_inact, n_inact_orb, N_int)
|
||||
endif
|
||||
if(n_act_orb > 0)then
|
||||
call list_to_bitstring( act_bitmask(1,1), list_act, n_act_orb, N_int)
|
||||
call list_to_bitstring( act_bitmask(1,2), list_act, n_act_orb, N_int)
|
||||
endif
|
||||
if(n_virt_orb > 0)then
|
||||
call list_to_bitstring( virt_bitmask(1,1), list_virt, n_virt_orb, N_int)
|
||||
call list_to_bitstring( virt_bitmask(1,2), list_virt, n_virt_orb, N_int)
|
||||
endif
|
||||
if(n_del_orb > 0)then
|
||||
call list_to_bitstring( del_bitmask(1,1), list_del, n_del_orb, N_int)
|
||||
call list_to_bitstring( del_bitmask(1,2), list_del, n_del_orb, N_int)
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, list_core , (dim_list_core_orb) ]
|
||||
&BEGIN_PROVIDER [ integer, list_core_reverse, (mo_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! List of MO indices which are in the core.
|
||||
END_DOC
|
||||
integer :: i, n
|
||||
list_core = 0
|
||||
list_core_reverse = 0
|
||||
|
||||
n=0
|
||||
do i = 1, mo_num
|
||||
if(mo_class(i) == 'Core')then
|
||||
n += 1
|
||||
list_core(n) = i
|
||||
list_core_reverse(i) = n
|
||||
endif
|
||||
enddo
|
||||
print *, 'Core MOs:'
|
||||
print *, list_core(1:n_core_orb)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, list_inact , (dim_list_inact_orb) ]
|
||||
&BEGIN_PROVIDER [ integer, list_inact_reverse, (mo_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! List of MO indices which are inactive.
|
||||
END_DOC
|
||||
integer :: i, n
|
||||
list_inact = 0
|
||||
list_inact_reverse = 0
|
||||
|
||||
n=0
|
||||
do i = 1, mo_num
|
||||
if (mo_class(i) == 'Inactive')then
|
||||
n += 1
|
||||
list_inact(n) = i
|
||||
list_inact_reverse(i) = n
|
||||
endif
|
||||
enddo
|
||||
print *, 'Inactive MOs:'
|
||||
print *, list_inact(1:n_inact_orb)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, list_virt , (dim_list_virt_orb) ]
|
||||
&BEGIN_PROVIDER [ integer, list_virt_reverse, (mo_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! List of MO indices which are virtual
|
||||
END_DOC
|
||||
integer :: i, n
|
||||
list_virt = 0
|
||||
list_virt_reverse = 0
|
||||
|
||||
n=0
|
||||
do i = 1, mo_num
|
||||
if (mo_class(i) == 'Virtual')then
|
||||
n += 1
|
||||
list_virt(n) = i
|
||||
list_virt_reverse(i) = n
|
||||
endif
|
||||
enddo
|
||||
print *, 'Virtual MOs:'
|
||||
print *, list_virt(1:n_virt_orb)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, list_del , (dim_list_del_orb) ]
|
||||
&BEGIN_PROVIDER [ integer, list_del_reverse, (mo_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! List of MO indices which are deleted.
|
||||
END_DOC
|
||||
integer :: i, n
|
||||
list_del = 0
|
||||
list_del_reverse = 0
|
||||
|
||||
n=0
|
||||
do i = 1, mo_num
|
||||
if (mo_class(i) == 'Deleted')then
|
||||
n += 1
|
||||
list_del(n) = i
|
||||
list_del_reverse(i) = n
|
||||
endif
|
||||
enddo
|
||||
print *, 'Deleted MOs:'
|
||||
print *, list_del(1:n_del_orb)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, list_act , (dim_list_act_orb) ]
|
||||
&BEGIN_PROVIDER [ integer, list_act_reverse, (mo_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! List of MO indices which are in the active.
|
||||
END_DOC
|
||||
integer :: i, n
|
||||
list_act = 0
|
||||
list_act_reverse = 0
|
||||
|
||||
n=0
|
||||
do i = 1, mo_num
|
||||
if (mo_class(i) == 'Active')then
|
||||
n += 1
|
||||
list_act(n) = i
|
||||
list_act_reverse(i) = n
|
||||
endif
|
||||
enddo
|
||||
print *, 'Active MOs:'
|
||||
print *, list_act(1:n_act_orb)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, list_core_inact , (n_core_inact_orb) ]
|
||||
&BEGIN_PROVIDER [ integer, list_core_inact_reverse, (mo_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! List of indices of the core and inactive MOs
|
||||
END_DOC
|
||||
integer :: i,itmp
|
||||
call bitstring_to_list(reunion_of_core_inact_bitmask(1,1), list_core_inact, itmp, N_int)
|
||||
list_core_inact_reverse = 0
|
||||
ASSERT (itmp == n_core_inact_orb)
|
||||
do i = 1, n_core_inact_orb
|
||||
list_core_inact_reverse(list_core_inact(i)) = i
|
||||
enddo
|
||||
print *, 'Core and Inactive MOs:'
|
||||
print *, list_core_inact(1:n_core_inact_orb)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, list_core_inact_act , (n_core_inact_act_orb) ]
|
||||
&BEGIN_PROVIDER [ integer, list_core_inact_act_reverse, (mo_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! List of indices of the core inactive and active MOs
|
||||
END_DOC
|
||||
integer :: i,itmp
|
||||
call bitstring_to_list(reunion_of_core_inact_act_bitmask(1,1), list_core_inact_act, itmp, N_int)
|
||||
list_core_inact_act_reverse = 0
|
||||
ASSERT (itmp == n_core_inact_act_orb)
|
||||
do i = 1, n_core_inact_act_orb
|
||||
list_core_inact_act_reverse(list_core_inact_act(i)) = i
|
||||
enddo
|
||||
print *, 'Core, Inactive and Active MOs:'
|
||||
print *, list_core_inact_act(1:n_core_inact_act_orb)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, list_inact_act , (n_inact_act_orb) ]
|
||||
&BEGIN_PROVIDER [ integer, list_inact_act_reverse, (mo_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! List of indices of the inactive and active MOs
|
||||
END_DOC
|
||||
integer :: i,itmp
|
||||
call bitstring_to_list(reunion_of_inact_act_bitmask(1,1), list_inact_act, itmp, N_int)
|
||||
list_inact_act_reverse = 0
|
||||
ASSERT (itmp == n_inact_act_orb)
|
||||
do i = 1, n_inact_act_orb
|
||||
list_inact_act_reverse(list_inact_act(i)) = i
|
||||
enddo
|
||||
print *, 'Inactive and Active MOs:'
|
||||
print *, list_inact_act(1:n_inact_act_orb)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -1,65 +1,58 @@
|
||||
BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_orb+n_act_orb,n_core_orb+n_act_orb)]
|
||||
BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_inact_act_orb,n_core_inact_act_orb)]
|
||||
BEGIN_DOC
|
||||
! bielec_PQxx : integral (pq|xx) with p,q arbitrary, x core or active
|
||||
! indices are unshifted orbital numbers
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,j,ii,jj,p,q,i3,j3,t3,v3
|
||||
double precision, allocatable :: integrals_array(:,:)
|
||||
real*8 :: mo_two_e_integral
|
||||
|
||||
allocate(integrals_array(mo_num,mo_num))
|
||||
bielec_PQxx(:,:,:,:) = 0.d0
|
||||
PROVIDE mo_two_e_integrals_in_map
|
||||
|
||||
bielec_PQxx = 0.d0
|
||||
|
||||
do i=1,n_core_orb
|
||||
ii=list_core(i)
|
||||
do j=i,n_core_orb
|
||||
jj=list_core(j)
|
||||
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,integrals_array,mo_integrals_map)
|
||||
do p=1,mo_num
|
||||
do q=1,mo_num
|
||||
bielec_PQxx(p,q,i,j)=integrals_array(p,q)
|
||||
bielec_PQxx(p,q,j,i)=integrals_array(p,q)
|
||||
end do
|
||||
end do
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i,ii,j,jj,i3,j3) &
|
||||
!$OMP SHARED(n_core_inact_orb,list_core_inact,mo_num,bielec_PQxx, &
|
||||
!$OMP n_act_orb,mo_integrals_map,list_act)
|
||||
|
||||
!$OMP DO
|
||||
do i=1,n_core_inact_orb
|
||||
ii=list_core_inact(i)
|
||||
do j=i,n_core_inact_orb
|
||||
jj=list_core_inact(j)
|
||||
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i,j),mo_integrals_map)
|
||||
bielec_PQxx(:,:,j,i)=bielec_PQxx(:,:,i,j)
|
||||
end do
|
||||
do j=1,n_act_orb
|
||||
jj=list_act(j)
|
||||
j3=j+n_core_orb
|
||||
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,integrals_array,mo_integrals_map)
|
||||
do p=1,mo_num
|
||||
do q=1,mo_num
|
||||
bielec_PQxx(p,q,i,j3)=integrals_array(p,q)
|
||||
bielec_PQxx(p,q,j3,i)=integrals_array(p,q)
|
||||
end do
|
||||
end do
|
||||
j3=j+n_core_inact_orb
|
||||
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i,j3),mo_integrals_map)
|
||||
bielec_PQxx(:,:,j3,i)=bielec_PQxx(:,:,i,j3)
|
||||
end do
|
||||
end do
|
||||
!$OMP END DO
|
||||
|
||||
|
||||
! (ij|pq)
|
||||
!$OMP DO
|
||||
do i=1,n_act_orb
|
||||
ii=list_act(i)
|
||||
i3=i+n_core_orb
|
||||
i3=i+n_core_inact_orb
|
||||
do j=i,n_act_orb
|
||||
jj=list_act(j)
|
||||
j3=j+n_core_orb
|
||||
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,integrals_array,mo_integrals_map)
|
||||
do p=1,mo_num
|
||||
do q=1,mo_num
|
||||
bielec_PQxx(p,q,i3,j3)=integrals_array(p,q)
|
||||
bielec_PQxx(p,q,j3,i3)=integrals_array(p,q)
|
||||
end do
|
||||
end do
|
||||
j3=j+n_core_inact_orb
|
||||
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i3,j3),mo_integrals_map)
|
||||
bielec_PQxx(:,:,j3,i3)=bielec_PQxx(:,:,i3,j3)
|
||||
end do
|
||||
end do
|
||||
!$OMP END DO
|
||||
|
||||
!$OMP END PARALLEL
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_orb+n_act_orb,n_core_orb+n_act_orb, mo_num)]
|
||||
BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_orb+n_act_orb,n_core_inact_orb+n_act_orb, mo_num)]
|
||||
BEGIN_DOC
|
||||
! bielec_PxxQ : integral (px|xq) with p,q arbitrary, x core or active
|
||||
! indices are unshifted orbital numbers
|
||||
@ -69,17 +62,24 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_orb+n_act_orb,n_core_orb+n_a
|
||||
double precision, allocatable :: integrals_array(:,:)
|
||||
real*8 :: mo_two_e_integral
|
||||
|
||||
PROVIDE mo_two_e_integrals_in_map
|
||||
bielec_PxxQ = 0.d0
|
||||
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i,ii,j,jj,i3,j3,integrals_array) &
|
||||
!$OMP SHARED(n_core_inact_orb,list_core_inact,mo_num,bielec_PxxQ, &
|
||||
!$OMP n_act_orb,mo_integrals_map,list_act)
|
||||
|
||||
allocate(integrals_array(mo_num,mo_num))
|
||||
|
||||
bielec_PxxQ = 0.d0
|
||||
|
||||
do i=1,n_core_orb
|
||||
ii=list_core(i)
|
||||
do j=i,n_core_orb
|
||||
jj=list_core(j)
|
||||
call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array,mo_integrals_map)
|
||||
do p=1,mo_num
|
||||
do q=1,mo_num
|
||||
!$OMP DO
|
||||
do i=1,n_core_inact_orb
|
||||
ii=list_core_inact(i)
|
||||
do j=i,n_core_inact_orb
|
||||
jj=list_core_inact(j)
|
||||
call get_mo_two_e_integrals_ij(ii,jj,mo_num,integrals_array,mo_integrals_map)
|
||||
do q=1,mo_num
|
||||
do p=1,mo_num
|
||||
bielec_PxxQ(p,i,j,q)=integrals_array(p,q)
|
||||
bielec_PxxQ(p,j,i,q)=integrals_array(q,p)
|
||||
end do
|
||||
@ -87,34 +87,41 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_orb+n_act_orb,n_core_orb+n_a
|
||||
end do
|
||||
do j=1,n_act_orb
|
||||
jj=list_act(j)
|
||||
j3=j+n_core_orb
|
||||
call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array,mo_integrals_map)
|
||||
do p=1,mo_num
|
||||
do q=1,mo_num
|
||||
j3=j+n_core_inact_orb
|
||||
call get_mo_two_e_integrals_ij(ii,jj,mo_num,integrals_array,mo_integrals_map)
|
||||
do q=1,mo_num
|
||||
do p=1,mo_num
|
||||
bielec_PxxQ(p,i,j3,q)=integrals_array(p,q)
|
||||
bielec_PxxQ(p,j3,i,q)=integrals_array(q,p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
!$OMP END DO
|
||||
|
||||
|
||||
! (ip|qj)
|
||||
!$OMP DO
|
||||
do i=1,n_act_orb
|
||||
ii=list_act(i)
|
||||
i3=i+n_core_orb
|
||||
i3=i+n_core_inact_orb
|
||||
do j=i,n_act_orb
|
||||
jj=list_act(j)
|
||||
j3=j+n_core_orb
|
||||
call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array,mo_integrals_map)
|
||||
do p=1,mo_num
|
||||
do q=1,mo_num
|
||||
j3=j+n_core_inact_orb
|
||||
call get_mo_two_e_integrals_ij(ii,jj,mo_num,integrals_array,mo_integrals_map)
|
||||
do q=1,mo_num
|
||||
do p=1,mo_num
|
||||
bielec_PxxQ(p,i3,j3,q)=integrals_array(p,q)
|
||||
bielec_PxxQ(p,j3,i3,q)=integrals_array(q,p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
!$OMP END DO
|
||||
|
||||
deallocate(integrals_array)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -125,24 +132,25 @@ BEGIN_PROVIDER [real*8, bielecCI, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,j,k,p,t,u,v
|
||||
double precision, allocatable :: integrals_array(:)
|
||||
real*8 :: mo_two_e_integral
|
||||
double precision, external :: mo_two_e_integral
|
||||
PROVIDE mo_two_e_integrals_in_map
|
||||
|
||||
allocate(integrals_array(mo_num))
|
||||
|
||||
do i=1,n_act_orb
|
||||
t=list_act(i)
|
||||
!$OMP PARALLEL DO DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i,j,k,p,t,u,v) &
|
||||
!$OMP SHARED(mo_num,n_act_orb,list_act,bielecCI)
|
||||
do p=1,mo_num
|
||||
do j=1,n_act_orb
|
||||
u=list_act(j)
|
||||
do k=1,n_act_orb
|
||||
v=list_act(k)
|
||||
! (tu|vp)
|
||||
call get_mo_two_e_integrals(t,u,v,mo_num,integrals_array,mo_integrals_map)
|
||||
do p=1,mo_num
|
||||
bielecCI(i,k,j,p)=integrals_array(p)
|
||||
do i=1,n_act_orb
|
||||
t=list_act(i)
|
||||
bielecCI(i,k,j,p) = mo_two_e_integral(t,u,v,p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
END_PROVIDER
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -1,180 +1,264 @@
|
||||
BEGIN_PROVIDER [real*8, bielec_PQxx_no, (mo_num, mo_num,n_core_orb+n_act_orb,n_core_orb+n_act_orb)]
|
||||
BEGIN_PROVIDER [real*8, bielec_PQxx_no, (mo_num, mo_num,n_core_inact_act_orb,n_core_inact_act_orb)]
|
||||
BEGIN_DOC
|
||||
! integral (pq|xx) in the basis of natural MOs
|
||||
! indices are unshifted orbital numbers
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,j,k,l,t,u,p,q,pp
|
||||
real*8 :: d(n_act_orb)
|
||||
double precision, allocatable :: f(:,:,:), d(:,:,:)
|
||||
|
||||
bielec_PQxx_no(:,:,:,:) = bielec_PQxx(:,:,:,:)
|
||||
|
||||
do j=1,mo_num
|
||||
do k=1,n_core_orb+n_act_orb
|
||||
do l=1,n_core_orb+n_act_orb
|
||||
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(j,k,l,p,pp,d,f) &
|
||||
!$OMP SHARED(n_core_inact_act_orb,mo_num,n_act_orb,n_core_inact_orb, &
|
||||
!$OMP bielec_PQxx_no,bielec_PQxx,list_act,natorbsCI)
|
||||
|
||||
allocate (f(n_act_orb,mo_num,n_core_inact_act_orb), &
|
||||
d(n_act_orb,mo_num,n_core_inact_act_orb))
|
||||
|
||||
!$OMP DO
|
||||
do l=1,n_core_inact_act_orb
|
||||
bielec_PQxx_no(:,:,:,l) = bielec_PQxx(:,:,:,l)
|
||||
|
||||
do k=1,n_core_inact_act_orb
|
||||
do j=1,mo_num
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
f(p,j,k)=bielec_PQxx_no(list_act(p),j,k,l)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
call dgemm('T','N',n_act_orb,mo_num*n_core_inact_act_orb,n_act_orb,1.d0, &
|
||||
natorbsCI, size(natorbsCI,1), &
|
||||
f, n_act_orb, &
|
||||
0.d0, &
|
||||
d, n_act_orb)
|
||||
do k=1,n_core_inact_act_orb
|
||||
do j=1,mo_num
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielec_PQxx_no(list_act(q),j,k,l)*natorbsCI(q,p)
|
||||
end do
|
||||
bielec_PQxx_no(list_act(p),j,k,l)=d(pp,j,k)
|
||||
end do
|
||||
end do
|
||||
|
||||
do j=1,mo_num
|
||||
do p=1,n_act_orb
|
||||
bielec_PQxx_no(list_act(p),j,k,l)=d(p)
|
||||
f(p,j,k)=bielec_PQxx_no(j,list_act(p),k,l)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
call dgemm('T','N',n_act_orb,mo_num*n_core_inact_act_orb,n_act_orb,1.d0, &
|
||||
natorbsCI, n_act_orb, &
|
||||
f, n_act_orb, &
|
||||
0.d0, &
|
||||
d, n_act_orb)
|
||||
do k=1,n_core_inact_act_orb
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do j=1,mo_num
|
||||
bielec_PQxx_no(j,list_act(p),k,l)=d(pp,j,k)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 2nd quarter
|
||||
do j=1,mo_num
|
||||
do k=1,n_core_orb+n_act_orb
|
||||
do l=1,n_core_orb+n_act_orb
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
deallocate (f,d)
|
||||
|
||||
allocate (f(mo_num,mo_num,n_act_orb),d(mo_num,mo_num,n_act_orb))
|
||||
|
||||
!$OMP DO
|
||||
do l=1,n_core_inact_act_orb
|
||||
|
||||
do p=1,n_act_orb
|
||||
do k=1,mo_num
|
||||
do j=1,mo_num
|
||||
f(j,k,p) = bielec_PQxx_no(j,k,n_core_inact_orb+p,l)
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielec_PQxx_no(j,list_act(q),k,l)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielec_PQxx_no(j,list_act(p),k,l)=d(p)
|
||||
end do
|
||||
end do
|
||||
call dgemm('N','N',mo_num*mo_num,n_act_orb,n_act_orb,1.d0, &
|
||||
f, mo_num*mo_num, &
|
||||
natorbsCI, n_act_orb, &
|
||||
0.d0, &
|
||||
d, mo_num*mo_num)
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do k=1,mo_num
|
||||
do j=1,mo_num
|
||||
bielec_PQxx_no(j,k,n_core_inact_orb+p,l)=d(j,k,pp)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 3rd quarter
|
||||
do j=1,mo_num
|
||||
do k=1,mo_num
|
||||
do l=1,n_core_orb+n_act_orb
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP BARRIER
|
||||
|
||||
!$OMP DO
|
||||
do l=1,n_core_inact_act_orb
|
||||
do p=1,n_act_orb
|
||||
do k=1,mo_num
|
||||
do j=1,mo_num
|
||||
f(j,k,p) = bielec_PQxx_no(j,k,l,n_core_inact_orb+p)
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielec_PQxx_no(j,k,n_core_orb+q,l)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielec_PQxx_no(j,k,n_core_orb+p,l)=d(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 4th quarter
|
||||
do j=1,mo_num
|
||||
do k=1,mo_num
|
||||
do l=1,n_core_orb+n_act_orb
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielec_PQxx_no(j,k,l,n_core_orb+q)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielec_PQxx_no(j,k,l,n_core_orb+p)=d(p)
|
||||
end do
|
||||
end do
|
||||
call dgemm('N','N',mo_num*mo_num,n_act_orb,n_act_orb,1.d0, &
|
||||
f, mo_num*mo_num, &
|
||||
natorbsCI, n_act_orb, &
|
||||
0.d0, &
|
||||
d, mo_num*mo_num)
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do k=1,mo_num
|
||||
do j=1,mo_num
|
||||
bielec_PQxx_no(j,k,l,n_core_inact_orb+p)=d(j,k,pp)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
!$OMP END DO
|
||||
|
||||
deallocate (f,d)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_orb+n_act_orb,n_core_orb+n_act_orb, mo_num)]
|
||||
BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inact_act_orb, mo_num)]
|
||||
BEGIN_DOC
|
||||
! integral (px|xq) in the basis of natural MOs
|
||||
! indices are unshifted orbital numbers
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,j,k,l,t,u,p,q,pp
|
||||
real*8 :: d(n_act_orb)
|
||||
double precision, allocatable :: f(:,:,:), d(:,:,:)
|
||||
|
||||
bielec_PxxQ_no(:,:,:,:) = bielec_PxxQ(:,:,:,:)
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(j,k,l,p,pp,d,f) &
|
||||
!$OMP SHARED(n_core_inact_act_orb,mo_num,n_act_orb,n_core_inact_orb, &
|
||||
!$OMP bielec_PxxQ_no,bielec_PxxQ,list_act,natorbsCI)
|
||||
|
||||
|
||||
allocate (f(n_act_orb,n_core_inact_act_orb,n_core_inact_act_orb), &
|
||||
d(n_act_orb,n_core_inact_act_orb,n_core_inact_act_orb))
|
||||
|
||||
!$OMP DO
|
||||
do j=1,mo_num
|
||||
do k=1,n_core_orb+n_act_orb
|
||||
do l=1,n_core_orb+n_act_orb
|
||||
bielec_PxxQ_no(:,:,:,j) = bielec_PxxQ(:,:,:,j)
|
||||
do l=1,n_core_inact_act_orb
|
||||
do k=1,n_core_inact_act_orb
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
f(p,k,l) = bielec_PxxQ_no(list_act(p),k,l,j)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
call dgemm('T','N',n_act_orb,n_core_inact_act_orb**2,n_act_orb,1.d0, &
|
||||
natorbsCI, size(natorbsCI,1), &
|
||||
f, n_act_orb, &
|
||||
0.d0, &
|
||||
d, n_act_orb)
|
||||
do l=1,n_core_inact_act_orb
|
||||
do k=1,n_core_inact_act_orb
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielec_PxxQ_no(list_act(q),k,l,j)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielec_PxxQ_no(list_act(p),k,l,j)=d(p)
|
||||
bielec_PxxQ_no(list_act(p),k,l,j)=d(pp,k,l)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 2nd quarter
|
||||
do j=1,mo_num
|
||||
do k=1,n_core_orb+n_act_orb
|
||||
do l=1,n_core_orb+n_act_orb
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
deallocate (f,d)
|
||||
|
||||
allocate (f(n_act_orb,mo_num,n_core_inact_act_orb), &
|
||||
d(n_act_orb,mo_num,n_core_inact_act_orb))
|
||||
|
||||
!$OMP DO
|
||||
do k=1,mo_num
|
||||
do l=1,n_core_inact_act_orb
|
||||
do j=1,mo_num
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
f(p,j,l) = bielec_PxxQ_no(j,n_core_inact_orb+p,l,k)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
call dgemm('T','N',n_act_orb,mo_num*n_core_inact_act_orb,n_act_orb,1.d0, &
|
||||
natorbsCI, size(natorbsCI,1), &
|
||||
f, n_act_orb, &
|
||||
0.d0, &
|
||||
d, n_act_orb)
|
||||
do l=1,n_core_inact_act_orb
|
||||
do j=1,mo_num
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielec_PxxQ_no(j,k,l,list_act(q))*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielec_PxxQ_no(j,k,l,list_act(p))=d(p)
|
||||
bielec_PxxQ_no(j,n_core_inact_orb+p,l,k)=d(pp,j,l)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 3rd quarter
|
||||
do j=1,mo_num
|
||||
do k=1,mo_num
|
||||
do l=1,n_core_orb+n_act_orb
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
deallocate(f,d)
|
||||
|
||||
allocate(f(mo_num,n_core_inact_act_orb,n_act_orb), &
|
||||
d(mo_num,n_core_inact_act_orb,n_act_orb) )
|
||||
|
||||
!$OMP DO
|
||||
do k=1,mo_num
|
||||
do p=1,n_act_orb
|
||||
do l=1,n_core_inact_act_orb
|
||||
do j=1,mo_num
|
||||
f(j,l,p) = bielec_PxxQ_no(j,l,n_core_inact_orb+p,k)
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielec_PxxQ_no(j,n_core_orb+q,l,k)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielec_PxxQ_no(j,n_core_orb+p,l,k)=d(p)
|
||||
end do
|
||||
end do
|
||||
call dgemm('N','N',mo_num*n_core_inact_act_orb,n_act_orb,n_act_orb,1.d0, &
|
||||
f, mo_num*n_core_inact_act_orb, &
|
||||
natorbsCI, size(natorbsCI,1), &
|
||||
0.d0, &
|
||||
d, mo_num*n_core_inact_act_orb)
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do l=1,n_core_inact_act_orb
|
||||
do j=1,mo_num
|
||||
bielec_PxxQ_no(j,l,n_core_inact_orb+p,k)=d(j,l,pp)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 4th quarter
|
||||
do j=1,mo_num
|
||||
do k=1,mo_num
|
||||
do l=1,n_core_orb+n_act_orb
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP BARRIER
|
||||
|
||||
!$OMP DO
|
||||
do l=1,n_core_inact_act_orb
|
||||
do p=1,n_act_orb
|
||||
do k=1,n_core_inact_act_orb
|
||||
do j=1,mo_num
|
||||
f(j,k,p) = bielec_PxxQ_no(j,k,l,n_core_inact_orb+p)
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielec_PxxQ_no(j,l,n_core_orb+q,k)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielec_PxxQ_no(j,l,n_core_orb+p,k)=d(p)
|
||||
end do
|
||||
end do
|
||||
call dgemm('N','N',mo_num*n_core_inact_act_orb,n_act_orb,n_act_orb,1.d0, &
|
||||
f, mo_num*n_core_inact_act_orb, &
|
||||
natorbsCI, size(natorbsCI,1), &
|
||||
0.d0, &
|
||||
d, mo_num*n_core_inact_act_orb)
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do k=1,n_core_inact_act_orb
|
||||
do j=1,mo_num
|
||||
bielec_PxxQ_no(j,k,l,n_core_inact_orb+p)=d(j,k,pp)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
!$OMP END DO NOWAIT
|
||||
deallocate(f,d)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -186,85 +270,112 @@ BEGIN_PROVIDER [real*8, bielecCI_no, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,j,k,l,t,u,p,q,pp
|
||||
real*8 :: d(n_act_orb)
|
||||
double precision, allocatable :: f(:,:,:), d(:,:,:)
|
||||
|
||||
bielecCI_no(:,:,:,:) = bielecCI(:,:,:,:)
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(j,k,l,p,pp,d,f) &
|
||||
!$OMP SHARED(n_core_inact_act_orb,mo_num,n_act_orb,n_core_inact_orb, &
|
||||
!$OMP bielecCI_no,bielecCI,list_act,natorbsCI)
|
||||
|
||||
do j=1,n_act_orb
|
||||
allocate (f(n_act_orb,n_act_orb,mo_num), &
|
||||
d(n_act_orb,n_act_orb,mo_num))
|
||||
|
||||
!$OMP DO
|
||||
do l=1,mo_num
|
||||
bielecCI_no(:,:,:,l) = bielecCI(:,:,:,l)
|
||||
do k=1,n_act_orb
|
||||
do l=1,mo_num
|
||||
do j=1,n_act_orb
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielecCI_no(q,j,k,l)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielecCI_no(p,j,k,l)=d(p)
|
||||
f(p,j,k)=bielecCI_no(p,j,k,l)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 2nd quarter
|
||||
do j=1,n_act_orb
|
||||
call dgemm('T','N',n_act_orb,n_act_orb*n_act_orb,n_act_orb,1.d0, &
|
||||
natorbsCI, size(natorbsCI,1), &
|
||||
f, n_act_orb, &
|
||||
0.d0, &
|
||||
d, n_act_orb)
|
||||
do k=1,n_act_orb
|
||||
do l=1,mo_num
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
end do
|
||||
do j=1,n_act_orb
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielecCI_no(j,q,k,l)*natorbsCI(q,p)
|
||||
end do
|
||||
bielecCI_no(p,j,k,l)=d(pp,j,k)
|
||||
end do
|
||||
end do
|
||||
|
||||
do j=1,n_act_orb
|
||||
do p=1,n_act_orb
|
||||
bielecCI_no(j,p,k,l)=d(p)
|
||||
f(p,j,k)=bielecCI_no(j,p,k,l)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 3rd quarter
|
||||
do j=1,n_act_orb
|
||||
call dgemm('T','N',n_act_orb,n_act_orb*n_act_orb,n_act_orb,1.d0, &
|
||||
natorbsCI, n_act_orb, &
|
||||
f, n_act_orb, &
|
||||
0.d0, &
|
||||
d, n_act_orb)
|
||||
do k=1,n_act_orb
|
||||
do l=1,mo_num
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do j=1,n_act_orb
|
||||
bielecCI_no(j,p,k,l)=d(pp,j,k)
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielecCI_no(j,k,q,l)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
do p=1,n_act_orb
|
||||
do k=1,n_act_orb
|
||||
do j=1,n_act_orb
|
||||
f(j,k,p)=bielecCI_no(j,k,p,l)
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielecCI_no(j,k,p,l)=d(p)
|
||||
end do
|
||||
end do
|
||||
call dgemm('N','N',n_act_orb*n_act_orb,n_act_orb,n_act_orb,1.d0, &
|
||||
f, n_act_orb*n_act_orb, &
|
||||
natorbsCI, n_act_orb, &
|
||||
0.d0, &
|
||||
d, n_act_orb*n_act_orb)
|
||||
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do k=1,n_act_orb
|
||||
do j=1,n_act_orb
|
||||
bielecCI_no(j,k,p,l)=d(j,k,pp)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 4th quarter
|
||||
do j=1,n_act_orb
|
||||
do k=1,n_act_orb
|
||||
do l=1,n_act_orb
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
!$OMP END DO
|
||||
|
||||
!$OMP DO
|
||||
do l=1,n_act_orb
|
||||
do p=1,n_act_orb
|
||||
do k=1,n_act_orb
|
||||
do j=1,n_act_orb
|
||||
f(j,k,p)=bielecCI_no(j,k,l,list_act(p))
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielecCI_no(j,k,l,list_act(q))*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielecCI_no(j,k,l,list_act(p))=d(p)
|
||||
end do
|
||||
end do
|
||||
call dgemm('N','N',n_act_orb*n_act_orb,n_act_orb,n_act_orb,1.d0, &
|
||||
f, n_act_orb*n_act_orb, &
|
||||
natorbsCI, n_act_orb, &
|
||||
0.d0, &
|
||||
d, n_act_orb*n_act_orb)
|
||||
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do k=1,n_act_orb
|
||||
do j=1,n_act_orb
|
||||
bielecCI_no(j,k,l,list_act(p))=d(j,k,pp)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
!$OMP END DO
|
||||
|
||||
deallocate(d,f)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -33,4 +33,23 @@ subroutine routine
|
||||
enddo
|
||||
enddo
|
||||
print*,'accu = ',accu(1)
|
||||
|
||||
accu = 0.d0
|
||||
do ll = 1, n_act_orb
|
||||
l = list_act(ll)
|
||||
do kk = 1, n_act_orb
|
||||
k = list_act(kk)
|
||||
do jj = 1, n_act_orb
|
||||
j = list_act(jj)
|
||||
do ii = 1, n_act_orb
|
||||
i = list_act(ii)
|
||||
integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
|
||||
accu(1) += state_av_act_two_rdm_openmp_spin_trace_mo(ii,jj,kk,ll) * integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
print*,'accu = ',accu(1)
|
||||
print*,'psi_energy_two_e = ',psi_energy_two_e
|
||||
|
||||
end
|
||||
|
||||
@ -5,7 +5,7 @@ BEGIN_PROVIDER [ integer, nMonoEx ]
|
||||
! Number of single excitations
|
||||
END_DOC
|
||||
implicit none
|
||||
nMonoEx=n_core_orb*n_act_orb+n_core_orb*n_virt_orb+n_act_orb*n_virt_orb
|
||||
nMonoEx=n_core_inact_orb*n_act_orb+n_core_inact_orb*n_virt_orb+n_act_orb*n_virt_orb
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer, excit, (2,nMonoEx)]
|
||||
@ -17,8 +17,8 @@ END_PROVIDER
|
||||
implicit none
|
||||
integer :: i,t,a,ii,tt,aa,indx
|
||||
indx=0
|
||||
do ii=1,n_core_orb
|
||||
i=list_core(ii)
|
||||
do ii=1,n_core_inact_orb
|
||||
i=list_core_inact(ii)
|
||||
do tt=1,n_act_orb
|
||||
t=list_act(tt)
|
||||
indx+=1
|
||||
@ -28,8 +28,8 @@ END_PROVIDER
|
||||
end do
|
||||
end do
|
||||
|
||||
do ii=1,n_core_orb
|
||||
i=list_core(ii)
|
||||
do ii=1,n_core_inact_orb
|
||||
i=list_core_inact(ii)
|
||||
do aa=1,n_virt_orb
|
||||
a=list_virt(aa)
|
||||
indx+=1
|
||||
@ -145,14 +145,14 @@ BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)]
|
||||
real*8 :: norm_grad
|
||||
|
||||
indx=0
|
||||
do i=1,n_core_orb
|
||||
do i=1,n_core_inact_orb
|
||||
do t=1,n_act_orb
|
||||
indx+=1
|
||||
gradvec2(indx)=gradvec_it(i,t)
|
||||
end do
|
||||
end do
|
||||
|
||||
do i=1,n_core_orb
|
||||
do i=1,n_core_inact_orb
|
||||
do a=1,n_virt_orb
|
||||
indx+=1
|
||||
gradvec2(indx)=gradvec_ia(i,a)
|
||||
@ -181,7 +181,7 @@ END_PROVIDER
|
||||
|
||||
real*8 function gradvec_it(i,t)
|
||||
BEGIN_DOC
|
||||
! the orbital gradient core -> active
|
||||
! the orbital gradient core/inactive -> active
|
||||
! we assume natural orbitals
|
||||
END_DOC
|
||||
implicit none
|
||||
@ -190,16 +190,16 @@ real*8 function gradvec_it(i,t)
|
||||
integer :: ii,tt,v,vv,x,y
|
||||
integer :: x3,y3
|
||||
|
||||
ii=list_core(i)
|
||||
ii=list_core_inact(i)
|
||||
tt=list_act(t)
|
||||
gradvec_it=2.D0*(Fipq(tt,ii)+Fapq(tt,ii))
|
||||
gradvec_it-=occnum(tt)*Fipq(ii,tt)
|
||||
do v=1,n_act_orb
|
||||
vv=list_act(v)
|
||||
do x=1,n_act_orb
|
||||
x3=x+n_core_orb
|
||||
x3=x+n_core_inact_orb
|
||||
do y=1,n_act_orb
|
||||
y3=y+n_core_orb
|
||||
y3=y+n_core_inact_orb
|
||||
gradvec_it-=2.D0*P0tuvx_no(t,v,x,y)*bielec_PQxx_no(ii,vv,x3,y3)
|
||||
end do
|
||||
end do
|
||||
@ -209,12 +209,12 @@ end function gradvec_it
|
||||
|
||||
real*8 function gradvec_ia(i,a)
|
||||
BEGIN_DOC
|
||||
! the orbital gradient core -> virtual
|
||||
! the orbital gradient core/inactive -> virtual
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,a,ii,aa
|
||||
|
||||
ii=list_core(i)
|
||||
ii=list_core_inact(i)
|
||||
aa=list_virt(a)
|
||||
gradvec_ia=2.D0*(Fipq(aa,ii)+Fapq(aa,ii))
|
||||
gradvec_ia*=2.D0
|
||||
|
||||
@ -204,10 +204,10 @@ BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)]
|
||||
endif
|
||||
|
||||
indx=1
|
||||
do i=1,n_core_orb
|
||||
do i=1,n_core_inact_orb
|
||||
do t=1,n_act_orb
|
||||
jndx=indx
|
||||
do j=i,n_core_orb
|
||||
do j=i,n_core_inact_orb
|
||||
if (i.eq.j) then
|
||||
ustart=t
|
||||
else
|
||||
@ -219,7 +219,7 @@ BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)]
|
||||
jndx+=1
|
||||
end do
|
||||
end do
|
||||
do j=1,n_core_orb
|
||||
do j=1,n_core_inact_orb
|
||||
do a=1,n_virt_orb
|
||||
hessmat2(indx,jndx)=hessmat_itja(i,t,j,a)
|
||||
hessmat2(jndx,indx)=hessmat2(indx,jndx)
|
||||
@ -237,10 +237,10 @@ BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)]
|
||||
end do
|
||||
end do
|
||||
|
||||
do i=1,n_core_orb
|
||||
do i=1,n_core_inact_orb
|
||||
do a=1,n_virt_orb
|
||||
jndx=indx
|
||||
do j=i,n_core_orb
|
||||
do j=i,n_core_inact_orb
|
||||
if (i.eq.j) then
|
||||
bstart=a
|
||||
else
|
||||
@ -286,7 +286,7 @@ END_PROVIDER
|
||||
|
||||
real*8 function hessmat_itju(i,t,j,u)
|
||||
BEGIN_DOC
|
||||
! the orbital hessian for core->act,core->act
|
||||
! the orbital hessian for core/inactive -> active, core/inactive -> active
|
||||
! i, t, j, u are list indices, the corresponding orbitals are ii,tt,jj,uu
|
||||
!
|
||||
! we assume natural orbitals
|
||||
@ -295,7 +295,7 @@ real*8 function hessmat_itju(i,t,j,u)
|
||||
integer :: i,t,j,u,ii,tt,uu,v,vv,x,xx,y,jj
|
||||
real*8 :: term,t2
|
||||
|
||||
ii=list_core(i)
|
||||
ii=list_core_inact(i)
|
||||
tt=list_act(t)
|
||||
if (i.eq.j) then
|
||||
if (t.eq.u) then
|
||||
@ -343,7 +343,7 @@ real*8 function hessmat_itju(i,t,j,u)
|
||||
end if
|
||||
else
|
||||
! it/ju
|
||||
jj=list_core(j)
|
||||
jj=list_core_inact(j)
|
||||
uu=list_act(u)
|
||||
if (t.eq.u) then
|
||||
term=occnum(tt)*Fipq(ii,jj)
|
||||
@ -374,16 +374,16 @@ end function hessmat_itju
|
||||
|
||||
real*8 function hessmat_itja(i,t,j,a)
|
||||
BEGIN_DOC
|
||||
! the orbital hessian for core->act,core->virt
|
||||
! the orbital hessian for core/inactive -> active, core/inactive -> virtual
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,t,j,a,ii,tt,jj,aa,v,vv,x,y
|
||||
real*8 :: term
|
||||
|
||||
! it/ja
|
||||
ii=list_core(i)
|
||||
ii=list_core_inact(i)
|
||||
tt=list_act(t)
|
||||
jj=list_core(j)
|
||||
jj=list_core_inact(j)
|
||||
aa=list_virt(a)
|
||||
term=2.D0*(4.D0*bielec_pxxq_no(aa,j,i,tt) &
|
||||
-bielec_pqxx_no(aa,tt,i,j) -bielec_pxxq_no(aa,i,j,tt))
|
||||
@ -407,17 +407,17 @@ end function hessmat_itja
|
||||
|
||||
real*8 function hessmat_itua(i,t,u,a)
|
||||
BEGIN_DOC
|
||||
! the orbital hessian for core->act,act->virt
|
||||
! the orbital hessian for core/inactive -> active, active -> virtual
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,t,u,a,ii,tt,uu,aa,v,vv,x,xx,u3,t3,v3
|
||||
real*8 :: term
|
||||
|
||||
ii=list_core(i)
|
||||
ii=list_core_inact(i)
|
||||
tt=list_act(t)
|
||||
t3=t+n_core_orb
|
||||
t3=t+n_core_inact_orb
|
||||
uu=list_act(u)
|
||||
u3=u+n_core_orb
|
||||
u3=u+n_core_inact_orb
|
||||
aa=list_virt(a)
|
||||
if (t.eq.u) then
|
||||
term=-occnum(tt)*Fipq(aa,ii)
|
||||
@ -428,11 +428,11 @@ real*8 function hessmat_itua(i,t,u,a)
|
||||
+bielec_pxxq_no(aa,t3,u3,ii))
|
||||
do v=1,n_act_orb
|
||||
vv=list_act(v)
|
||||
v3=v+n_core_orb
|
||||
v3=v+n_core_inact_orb
|
||||
do x=1,n_act_orb
|
||||
integer :: x3
|
||||
xx=list_act(x)
|
||||
x3=x+n_core_orb
|
||||
x3=x+n_core_inact_orb
|
||||
term-=2.D0*(P0tuvx_no(t,u,v,x)*bielec_pqxx_no(aa,ii,v3,x3) &
|
||||
+(P0tuvx_no(t,v,u,x)+P0tuvx_no(t,v,x,u)) &
|
||||
*bielec_pqxx_no(aa,xx,v3,i))
|
||||
@ -448,13 +448,13 @@ end function hessmat_itua
|
||||
|
||||
real*8 function hessmat_iajb(i,a,j,b)
|
||||
BEGIN_DOC
|
||||
! the orbital hessian for core->virt,core->virt
|
||||
! the orbital hessian for core/inactive -> virtual, core/inactive -> virtual
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,a,j,b,ii,aa,jj,bb
|
||||
real*8 :: term
|
||||
|
||||
ii=list_core(i)
|
||||
ii=list_core_inact(i)
|
||||
aa=list_virt(a)
|
||||
if (i.eq.j) then
|
||||
if (a.eq.b) then
|
||||
@ -469,7 +469,7 @@ real*8 function hessmat_iajb(i,a,j,b)
|
||||
end if
|
||||
else
|
||||
! ia/jb
|
||||
jj=list_core(j)
|
||||
jj=list_core_inact(j)
|
||||
bb=list_virt(b)
|
||||
term=2.D0*(4.D0*bielec_pxxq_no(aa,i,j,bb)-bielec_pqxx_no(aa,bb,i,j) &
|
||||
-bielec_pxxq_no(aa,j,i,bb))
|
||||
@ -484,17 +484,17 @@ end function hessmat_iajb
|
||||
|
||||
real*8 function hessmat_iatb(i,a,t,b)
|
||||
BEGIN_DOC
|
||||
! the orbital hessian for core->virt,act->virt
|
||||
! the orbital hessian for core/inactive -> virtual, active -> virtual
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,a,t,b,ii,aa,tt,bb,v,vv,x,y,v3,t3
|
||||
real*8 :: term
|
||||
|
||||
ii=list_core(i)
|
||||
ii=list_core_inact(i)
|
||||
aa=list_virt(a)
|
||||
tt=list_act(t)
|
||||
bb=list_virt(b)
|
||||
t3=t+n_core_orb
|
||||
t3=t+n_core_inact_orb
|
||||
term=occnum(tt)*(4.D0*bielec_pxxq_no(aa,i,t3,bb)-bielec_pxxq_no(aa,t3,i,bb)&
|
||||
-bielec_pqxx_no(aa,bb,i,t3))
|
||||
if (a.eq.b) then
|
||||
@ -533,10 +533,10 @@ real*8 function hessmat_taub(t,a,u,b)
|
||||
t1-=occnum(tt)*Fipq(tt,tt)
|
||||
do v=1,n_act_orb
|
||||
vv=list_act(v)
|
||||
v3=v+n_core_orb
|
||||
v3=v+n_core_inact_orb
|
||||
do x=1,n_act_orb
|
||||
xx=list_act(x)
|
||||
x3=x+n_core_orb
|
||||
x3=x+n_core_inact_orb
|
||||
t2+=2.D0*(P0tuvx_no(t,t,v,x)*bielec_pqxx_no(aa,aa,v3,x3) &
|
||||
+(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v))* &
|
||||
bielec_pxxq_no(aa,x3,v3,aa))
|
||||
@ -552,10 +552,10 @@ real*8 function hessmat_taub(t,a,u,b)
|
||||
term=occnum(tt)*Fipq(aa,bb)
|
||||
do v=1,n_act_orb
|
||||
vv=list_act(v)
|
||||
v3=v+n_core_orb
|
||||
v3=v+n_core_inact_orb
|
||||
do x=1,n_act_orb
|
||||
xx=list_act(x)
|
||||
x3=x+n_core_orb
|
||||
x3=x+n_core_inact_orb
|
||||
term+=2.D0*(P0tuvx_no(t,t,v,x)*bielec_pqxx_no(aa,bb,v3,x3) &
|
||||
+(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v)) &
|
||||
*bielec_pxxq_no(aa,x3,v3,bb))
|
||||
@ -569,10 +569,10 @@ real*8 function hessmat_taub(t,a,u,b)
|
||||
term=0.D0
|
||||
do v=1,n_act_orb
|
||||
vv=list_act(v)
|
||||
v3=v+n_core_orb
|
||||
v3=v+n_core_inact_orb
|
||||
do x=1,n_act_orb
|
||||
xx=list_act(x)
|
||||
x3=x+n_core_orb
|
||||
x3=x+n_core_inact_orb
|
||||
term+=2.D0*(P0tuvx_no(t,u,v,x)*bielec_pqxx_no(aa,bb,v3,x3) &
|
||||
+(P0tuvx_no(t,x,v,u)+P0tuvx_no(t,x,u,v)) &
|
||||
*bielec_pxxq_no(aa,x3,v3,bb))
|
||||
@ -606,14 +606,14 @@ BEGIN_PROVIDER [real*8, hessdiag, (nMonoEx)]
|
||||
real*8 :: hessmat_itju,hessmat_iajb,hessmat_taub
|
||||
|
||||
indx=0
|
||||
do i=1,n_core_orb
|
||||
do i=1,n_core_inact_orb
|
||||
do t=1,n_act_orb
|
||||
indx+=1
|
||||
hessdiag(indx)=hessmat_itju(i,t,i,t)
|
||||
end do
|
||||
end do
|
||||
|
||||
do i=1,n_core_orb
|
||||
do i=1,n_core_inact_orb
|
||||
do a=1,n_virt_orb
|
||||
indx+=1
|
||||
hessdiag(indx)=hessmat_iajb(i,a,i,a)
|
||||
|
||||
@ -12,8 +12,8 @@ BEGIN_PROVIDER [real*8, Fipq, (mo_num,mo_num) ]
|
||||
end do
|
||||
|
||||
! the inactive Fock matrix
|
||||
do k=1,n_core_orb
|
||||
kk=list_core(k)
|
||||
do k=1,n_core_inact_orb
|
||||
kk=list_core_inact(k)
|
||||
do q=1,mo_num
|
||||
do p=1,mo_num
|
||||
Fipq(p,q)+=2.D0*bielec_pqxx_no(p,q,k,k) -bielec_pxxq_no(p,k,k,q)
|
||||
|
||||
@ -6,8 +6,8 @@
|
||||
|
||||
integer :: i
|
||||
occnum=0.D0
|
||||
do i=1,n_core_orb
|
||||
occnum(list_core(i))=2.D0
|
||||
do i=1,n_core_inact_orb
|
||||
occnum(list_core_inact(i))=2.D0
|
||||
end do
|
||||
|
||||
do i=1,n_act_orb
|
||||
|
||||
@ -125,8 +125,8 @@ BEGIN_PROVIDER [real*8, Umat, (mo_num,mo_num) ]
|
||||
! the orbital rotation matrix T
|
||||
Tmat(:,:)=0.D0
|
||||
indx=1
|
||||
do i=1,n_core_orb
|
||||
ii=list_core(i)
|
||||
do i=1,n_core_inact_orb
|
||||
ii=list_core_inact(i)
|
||||
do t=1,n_act_orb
|
||||
tt=list_act(t)
|
||||
indx+=1
|
||||
@ -134,8 +134,8 @@ BEGIN_PROVIDER [real*8, Umat, (mo_num,mo_num) ]
|
||||
Tmat(tt,ii)=-SXvector(indx)
|
||||
end do
|
||||
end do
|
||||
do i=1,n_core_orb
|
||||
ii=list_core(i)
|
||||
do i=1,n_core_inact_orb
|
||||
ii=list_core_inact(i)
|
||||
do a=1,n_virt_orb
|
||||
aa=list_virt(a)
|
||||
indx+=1
|
||||
|
||||
@ -10,19 +10,19 @@
|
||||
real*8 :: e_one_all,e_two_all
|
||||
e_one_all=0.D0
|
||||
e_two_all=0.D0
|
||||
do i=1,n_core_orb
|
||||
ii=list_core(i)
|
||||
do i=1,n_core_inact_orb
|
||||
ii=list_core_inact(i)
|
||||
e_one_all+=2.D0*mo_one_e_integrals(ii,ii)
|
||||
do j=1,n_core_orb
|
||||
jj=list_core(j)
|
||||
do j=1,n_core_inact_orb
|
||||
jj=list_core_inact(j)
|
||||
e_two_all+=2.D0*bielec_PQxx(ii,ii,j,j)-bielec_PQxx(ii,jj,j,i)
|
||||
end do
|
||||
do t=1,n_act_orb
|
||||
tt=list_act(t)
|
||||
t3=t+n_core_orb
|
||||
t3=t+n_core_inact_orb
|
||||
do u=1,n_act_orb
|
||||
uu=list_act(u)
|
||||
u3=u+n_core_orb
|
||||
u3=u+n_core_inact_orb
|
||||
e_two_all+=D0tu(t,u)*(2.D0*bielec_PQxx(tt,uu,i,i) &
|
||||
-bielec_PQxx(tt,ii,i,u3))
|
||||
end do
|
||||
@ -34,9 +34,9 @@
|
||||
uu=list_act(u)
|
||||
e_one_all+=D0tu(t,u)*mo_one_e_integrals(tt,uu)
|
||||
do v=1,n_act_orb
|
||||
v3=v+n_core_orb
|
||||
v3=v+n_core_inact_orb
|
||||
do x=1,n_act_orb
|
||||
x3=x+n_core_orb
|
||||
x3=x+n_core_inact_orb
|
||||
e_two_all +=P0tuvx(t,u,v,x)*bielec_PQxx(tt,uu,v3,x3)
|
||||
end do
|
||||
end do
|
||||
@ -44,12 +44,12 @@
|
||||
end do
|
||||
ecore =nuclear_repulsion
|
||||
ecore_bis=nuclear_repulsion
|
||||
do i=1,n_core_orb
|
||||
ii=list_core(i)
|
||||
do i=1,n_core_inact_orb
|
||||
ii=list_core_inact(i)
|
||||
ecore +=2.D0*mo_one_e_integrals(ii,ii)
|
||||
ecore_bis+=2.D0*mo_one_e_integrals(ii,ii)
|
||||
do j=1,n_core_orb
|
||||
jj=list_core(j)
|
||||
do j=1,n_core_inact_orb
|
||||
jj=list_core_inact(j)
|
||||
ecore +=2.D0*bielec_PQxx(ii,ii,j,j)-bielec_PQxx(ii,jj,j,i)
|
||||
ecore_bis+=2.D0*bielec_PxxQ(ii,i,j,jj)-bielec_PxxQ(ii,j,j,ii)
|
||||
end do
|
||||
@ -61,14 +61,14 @@
|
||||
etwo_ter=0.D0
|
||||
do t=1,n_act_orb
|
||||
tt=list_act(t)
|
||||
t3=t+n_core_orb
|
||||
t3=t+n_core_inact_orb
|
||||
do u=1,n_act_orb
|
||||
uu=list_act(u)
|
||||
u3=u+n_core_orb
|
||||
u3=u+n_core_inact_orb
|
||||
eone +=D0tu(t,u)*mo_one_e_integrals(tt,uu)
|
||||
eone_bis+=D0tu(t,u)*mo_one_e_integrals(tt,uu)
|
||||
do i=1,n_core_orb
|
||||
ii=list_core(i)
|
||||
do i=1,n_core_inact_orb
|
||||
ii=list_core_inact(i)
|
||||
eone +=D0tu(t,u)*(2.D0*bielec_PQxx(tt,uu,i,i) &
|
||||
-bielec_PQxx(tt,ii,i,u3))
|
||||
eone_bis+=D0tu(t,u)*(2.D0*bielec_PxxQ(tt,u3,i,ii) &
|
||||
@ -76,10 +76,10 @@
|
||||
end do
|
||||
do v=1,n_act_orb
|
||||
vv=list_act(v)
|
||||
v3=v+n_core_orb
|
||||
v3=v+n_core_inact_orb
|
||||
do x=1,n_act_orb
|
||||
xx=list_act(x)
|
||||
x3=x+n_core_orb
|
||||
x3=x+n_core_inact_orb
|
||||
real*8 :: h1,h2,h3
|
||||
h1=bielec_PQxx(tt,uu,v3,x3)
|
||||
h2=bielec_PxxQ(tt,u3,v3,xx)
|
||||
|
||||
@ -6,7 +6,7 @@ BEGIN_PROVIDER [ double precision, psi_energy_two_e, (N_states) ]
|
||||
integer :: i,j
|
||||
call u_0_H_u_0_two_e(psi_energy_two_e,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size)
|
||||
do i=N_det+1,N_states
|
||||
psi_energy(i) = 0.d0
|
||||
psi_energy_two_e(i) = 0.d0
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -38,35 +38,18 @@ END_PROVIDER
|
||||
END_DOC
|
||||
integer :: i,k
|
||||
|
||||
! if (threshold_selectors == 1.d0) then
|
||||
!
|
||||
! do i=1,N_det_selectors
|
||||
! do k=1,N_int
|
||||
! psi_selectors(k,1,i) = psi_det(k,1,i)
|
||||
! psi_selectors(k,2,i) = psi_det(k,2,i)
|
||||
! enddo
|
||||
! enddo
|
||||
! do k=1,N_states
|
||||
! do i=1,N_det_selectors
|
||||
! psi_selectors_coef(i,k) = psi_coef(i,k)
|
||||
! enddo
|
||||
! enddo
|
||||
!
|
||||
! else
|
||||
|
||||
do i=1,N_det_selectors
|
||||
do k=1,N_int
|
||||
psi_selectors(k,1,i) = psi_det_sorted(k,1,i)
|
||||
psi_selectors(k,2,i) = psi_det_sorted(k,2,i)
|
||||
enddo
|
||||
enddo
|
||||
do k=1,N_states
|
||||
do i=1,N_det_selectors
|
||||
do k=1,N_int
|
||||
psi_selectors(k,1,i) = psi_det_sorted(k,1,i)
|
||||
psi_selectors(k,2,i) = psi_det_sorted(k,2,i)
|
||||
enddo
|
||||
enddo
|
||||
do k=1,N_states
|
||||
do i=1,N_det_selectors
|
||||
psi_selectors_coef(i,k) = psi_coef_sorted(i,k)
|
||||
enddo
|
||||
psi_selectors_coef(i,k) = psi_coef_sorted(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! endif
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
|
||||
subroutine two_rdm_ab_nstates_openmp(big_array,dim1,dim2,dim3,dim4,u_0,N_st,sze)
|
||||
subroutine two_rdm_ab_nstates(big_array,dim1,dim2,dim3,dim4,u_0,N_st,sze)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -27,7 +27,7 @@
|
||||
size(u_t, 1), &
|
||||
N_det, N_st)
|
||||
|
||||
call two_rdm_ab_nstates_openmp_work(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,1,N_det,0,1)
|
||||
call two_rdm_ab_nstates_work(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,1,N_det,0,1)
|
||||
deallocate(u_t)
|
||||
|
||||
do k=1,N_st
|
||||
@ -37,7 +37,7 @@
|
||||
end
|
||||
|
||||
|
||||
subroutine two_rdm_ab_nstates_openmp_work(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
subroutine two_rdm_ab_nstates_work(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -55,20 +55,20 @@
|
||||
|
||||
select case (N_int)
|
||||
case (1)
|
||||
call two_rdm_ab_nstates_openmp_work_1(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
call two_rdm_ab_nstates_work_1(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (2)
|
||||
call two_rdm_ab_nstates_openmp_work_2(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
call two_rdm_ab_nstates_work_2(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (3)
|
||||
call two_rdm_ab_nstates_openmp_work_3(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
call two_rdm_ab_nstates_work_3(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (4)
|
||||
call two_rdm_ab_nstates_openmp_work_4(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
call two_rdm_ab_nstates_work_4(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case default
|
||||
call two_rdm_ab_nstates_openmp_work_N_int(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
call two_rdm_ab_nstates_work_N_int(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
end select
|
||||
end
|
||||
BEGIN_TEMPLATE
|
||||
|
||||
subroutine two_rdm_ab_nstates_openmp_work_$N_int(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
subroutine two_rdm_ab_nstates_work_$N_int(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine all_two_rdm_dm_nstates_openmp(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_0,N_st,sze)
|
||||
subroutine all_two_rdm_dm_nstates(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_0,N_st,sze)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -28,7 +28,7 @@ subroutine all_two_rdm_dm_nstates_openmp(big_array_aa,big_array_bb,big_array_ab,
|
||||
size(u_t, 1), &
|
||||
N_det, N_st)
|
||||
|
||||
call all_two_rdm_dm_nstates_openmp_work(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,1,N_det,0,1)
|
||||
call all_two_rdm_dm_nstates_work(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,1,N_det,0,1)
|
||||
deallocate(u_t)
|
||||
|
||||
do k=1,N_st
|
||||
@ -38,7 +38,7 @@ subroutine all_two_rdm_dm_nstates_openmp(big_array_aa,big_array_bb,big_array_ab,
|
||||
end
|
||||
|
||||
|
||||
subroutine all_two_rdm_dm_nstates_openmp_work(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
subroutine all_two_rdm_dm_nstates_work(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -58,21 +58,21 @@ subroutine all_two_rdm_dm_nstates_openmp_work(big_array_aa,big_array_bb,big_arra
|
||||
|
||||
select case (N_int)
|
||||
case (1)
|
||||
call all_two_rdm_dm_nstates_openmp_work_1(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
call all_two_rdm_dm_nstates_work_1(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (2)
|
||||
call all_two_rdm_dm_nstates_openmp_work_2(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
call all_two_rdm_dm_nstates_work_2(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (3)
|
||||
call all_two_rdm_dm_nstates_openmp_work_3(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
call all_two_rdm_dm_nstates_work_3(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (4)
|
||||
call all_two_rdm_dm_nstates_openmp_work_4(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
call all_two_rdm_dm_nstates_work_4(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case default
|
||||
call all_two_rdm_dm_nstates_openmp_work_N_int(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
call all_two_rdm_dm_nstates_work_N_int(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
end select
|
||||
end
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
|
||||
subroutine all_two_rdm_dm_nstates_openmp_work_$N_int(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
subroutine all_two_rdm_dm_nstates_work_$N_int(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
||||
@ -14,7 +14,7 @@
|
||||
! condition for alpha/beta spin
|
||||
ispin = 1
|
||||
all_states_act_two_rdm_alpha_alpha_mo = 0.D0
|
||||
call orb_range_all_states_two_rdm_openmp(all_states_act_two_rdm_alpha_alpha_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
call orb_range_all_states_two_rdm(all_states_act_two_rdm_alpha_alpha_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -31,7 +31,7 @@
|
||||
! condition for alpha/beta spin
|
||||
ispin = 2
|
||||
all_states_act_two_rdm_beta_beta_mo = 0.d0
|
||||
call orb_range_all_states_two_rdm_openmp(all_states_act_two_rdm_beta_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
call orb_range_all_states_two_rdm(all_states_act_two_rdm_beta_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -53,7 +53,7 @@
|
||||
ispin = 3
|
||||
print*,'ispin = ',ispin
|
||||
all_states_act_two_rdm_alpha_beta_mo = 0.d0
|
||||
call orb_range_all_states_two_rdm_openmp(all_states_act_two_rdm_alpha_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
call orb_range_all_states_two_rdm(all_states_act_two_rdm_alpha_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -77,7 +77,7 @@
|
||||
all_states_act_two_rdm_spin_trace_mo = 0.d0
|
||||
integer :: i
|
||||
|
||||
call orb_range_all_states_two_rdm_openmp(all_states_act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
call orb_range_all_states_two_rdm(all_states_act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine orb_range_all_states_two_rdm_openmp(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_0,N_st,sze)
|
||||
subroutine orb_range_all_states_two_rdm(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_0,N_st,sze)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -31,7 +31,7 @@ subroutine orb_range_all_states_two_rdm_openmp(big_array,dim1,norb,list_orb,list
|
||||
size(u_t, 1), &
|
||||
N_det, N_st)
|
||||
|
||||
call orb_range_all_states_two_rdm_openmp_work(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,1,N_det,0,1)
|
||||
call orb_range_all_states_two_rdm_work(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,1,N_det,0,1)
|
||||
deallocate(u_t)
|
||||
|
||||
do k=1,N_st
|
||||
@ -40,7 +40,7 @@ subroutine orb_range_all_states_two_rdm_openmp(big_array,dim1,norb,list_orb,list
|
||||
|
||||
end
|
||||
|
||||
subroutine orb_range_all_states_two_rdm_openmp_work(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
subroutine orb_range_all_states_two_rdm_work(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -60,15 +60,15 @@ subroutine orb_range_all_states_two_rdm_openmp_work(big_array,dim1,norb,list_orb
|
||||
|
||||
select case (N_int)
|
||||
case (1)
|
||||
call orb_range_all_states_two_rdm_openmp_work_1(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
call orb_range_all_states_two_rdm_work_1(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (2)
|
||||
call orb_range_all_states_two_rdm_openmp_work_2(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
call orb_range_all_states_two_rdm_work_2(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (3)
|
||||
call orb_range_all_states_two_rdm_openmp_work_3(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
call orb_range_all_states_two_rdm_work_3(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (4)
|
||||
call orb_range_all_states_two_rdm_openmp_work_4(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
call orb_range_all_states_two_rdm_work_4(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case default
|
||||
call orb_range_all_states_two_rdm_openmp_work_N_int(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
call orb_range_all_states_two_rdm_work_N_int(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
end select
|
||||
end
|
||||
|
||||
@ -76,7 +76,7 @@ end
|
||||
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
subroutine orb_range_all_states_two_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
subroutine orb_range_all_states_two_rdm_work_$N_int(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -129,7 +129,7 @@ subroutine orb_range_all_states_two_rdm_openmp_work_$N_int(big_array,dim1,norb,l
|
||||
else if(ispin == 4)then
|
||||
spin_trace = .True.
|
||||
else
|
||||
print*,'Wrong parameter for ispin in general_two_rdm_dm_nstates_openmp_work'
|
||||
print*,'Wrong parameter for ispin in general_two_rdm_dm_nstates_work'
|
||||
print*,'ispin = ',ispin
|
||||
stop
|
||||
endif
|
||||
|
||||
@ -14,7 +14,7 @@
|
||||
! condition for alpha/beta spin
|
||||
ispin = 1
|
||||
state_av_act_two_rdm_alpha_alpha_mo = 0.D0
|
||||
call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_alpha_alpha_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
call orb_range_two_rdm_state_av(state_av_act_two_rdm_alpha_alpha_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -31,7 +31,7 @@
|
||||
! condition for alpha/beta spin
|
||||
ispin = 2
|
||||
state_av_act_two_rdm_beta_beta_mo = 0.d0
|
||||
call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_beta_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
call orb_range_two_rdm_state_av(state_av_act_two_rdm_beta_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -53,7 +53,7 @@
|
||||
ispin = 3
|
||||
print*,'ispin = ',ispin
|
||||
state_av_act_two_rdm_alpha_beta_mo = 0.d0
|
||||
call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_alpha_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
call orb_range_two_rdm_state_av(state_av_act_two_rdm_alpha_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -79,7 +79,7 @@
|
||||
double precision :: wall_0,wall_1
|
||||
call wall_time(wall_0)
|
||||
print*,'providing the state average TWO-RDM ...'
|
||||
call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
call orb_range_two_rdm_state_av(state_av_act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
|
||||
call wall_time(wall_1)
|
||||
print*,'Time to provide the state average TWO-RDM',wall_1 - wall_0
|
||||
|
||||
87
src/two_body_rdm/orb_range_2_rdm_openmp.irp.f
Normal file
87
src/two_body_rdm/orb_range_2_rdm_openmp.irp.f
Normal file
@ -0,0 +1,87 @@
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, state_av_act_two_rdm_openmp_alpha_alpha_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
double precision, allocatable :: state_weights(:)
|
||||
BEGIN_DOC
|
||||
! state_av_act_two_rdm_openmp_alpha_alpha_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-alpha electron pairs
|
||||
! = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi>
|
||||
END_DOC
|
||||
allocate(state_weights(N_states))
|
||||
state_weights = 1.d0/dble(N_states)
|
||||
integer :: ispin
|
||||
! condition for alpha/beta spin
|
||||
ispin = 1
|
||||
state_av_act_two_rdm_openmp_alpha_alpha_mo = 0.D0
|
||||
call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_openmp_alpha_alpha_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, state_av_act_two_rdm_openmp_beta_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
double precision, allocatable :: state_weights(:)
|
||||
BEGIN_DOC
|
||||
! state_av_act_two_rdm_openmp_beta_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for beta-beta electron pairs
|
||||
! = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi>
|
||||
END_DOC
|
||||
allocate(state_weights(N_states))
|
||||
state_weights = 1.d0/dble(N_states)
|
||||
integer :: ispin
|
||||
! condition for alpha/beta spin
|
||||
ispin = 2
|
||||
state_av_act_two_rdm_openmp_beta_beta_mo = 0.d0
|
||||
call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_openmp_beta_beta_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, state_av_act_two_rdm_openmp_alpha_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
double precision, allocatable :: state_weights(:)
|
||||
BEGIN_DOC
|
||||
! state_av_act_two_rdm_openmp_alpha_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-beta electron pairs
|
||||
! = <Psi| a^{\dagger}_{i,alpha} a^{\dagger}_{j,beta} a_{l,beta} a_{k,alpha} |Psi>
|
||||
END_DOC
|
||||
allocate(state_weights(N_states))
|
||||
state_weights = 1.d0/dble(N_states)
|
||||
integer :: ispin
|
||||
! condition for alpha/beta spin
|
||||
print*,''
|
||||
print*,''
|
||||
print*,''
|
||||
print*,'providint state_av_act_two_rdm_openmp_alpha_beta_mo '
|
||||
ispin = 3
|
||||
print*,'ispin = ',ispin
|
||||
state_av_act_two_rdm_openmp_alpha_beta_mo = 0.d0
|
||||
call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_openmp_alpha_beta_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, state_av_act_two_rdm_openmp_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! state_av_act_two_rdm_openmp_spin_trace_mo(i,j,k,l) = state average physicist spin trace two-body rdm restricted to the ACTIVE indices
|
||||
! The active part of the two-electron energy can be computed as:
|
||||
!
|
||||
! \sum_{i,j,k,l = 1, n_act_orb} state_av_act_two_rdm_openmp_spin_trace_mo(i,j,k,l) * < ii jj | kk ll >
|
||||
!
|
||||
! with ii = list_act(i), jj = list_act(j), kk = list_act(k), ll = list_act(l)
|
||||
END_DOC
|
||||
double precision, allocatable :: state_weights(:)
|
||||
allocate(state_weights(N_states))
|
||||
state_weights = 1.d0/dble(N_states)
|
||||
integer :: ispin
|
||||
! condition for alpha/beta spin
|
||||
ispin = 4
|
||||
state_av_act_two_rdm_openmp_spin_trace_mo = 0.d0
|
||||
integer :: i
|
||||
double precision :: wall_0,wall_1
|
||||
call wall_time(wall_0)
|
||||
print*,'providing the state average TWO-RDM ...'
|
||||
call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_openmp_spin_trace_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
|
||||
call wall_time(wall_1)
|
||||
print*,'Time to provide the state average TWO-RDM',wall_1 - wall_0
|
||||
END_PROVIDER
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine orb_range_two_rdm_state_av_openmp(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_0,N_st,sze)
|
||||
subroutine orb_range_two_rdm_state_av(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_0,N_st,sze)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -31,7 +31,7 @@ subroutine orb_range_two_rdm_state_av_openmp(big_array,dim1,norb,list_orb,list_o
|
||||
size(u_t, 1), &
|
||||
N_det, N_st)
|
||||
|
||||
call orb_range_two_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,1,N_det,0,1)
|
||||
call orb_range_two_rdm_state_av_work(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,1,N_det,0,1)
|
||||
deallocate(u_t)
|
||||
|
||||
do k=1,N_st
|
||||
@ -40,7 +40,7 @@ subroutine orb_range_two_rdm_state_av_openmp(big_array,dim1,norb,list_orb,list_o
|
||||
|
||||
end
|
||||
|
||||
subroutine orb_range_two_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
subroutine orb_range_two_rdm_state_av_work(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -60,15 +60,15 @@ subroutine orb_range_two_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,l
|
||||
|
||||
select case (N_int)
|
||||
case (1)
|
||||
call orb_range_two_rdm_state_av_openmp_work_1(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
call orb_range_two_rdm_state_av_work_1(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (2)
|
||||
call orb_range_two_rdm_state_av_openmp_work_2(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
call orb_range_two_rdm_state_av_work_2(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (3)
|
||||
call orb_range_two_rdm_state_av_openmp_work_3(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
call orb_range_two_rdm_state_av_work_3(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (4)
|
||||
call orb_range_two_rdm_state_av_openmp_work_4(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
call orb_range_two_rdm_state_av_work_4(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case default
|
||||
call orb_range_two_rdm_state_av_openmp_work_N_int(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
call orb_range_two_rdm_state_av_work_N_int(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
end select
|
||||
end
|
||||
|
||||
@ -76,7 +76,7 @@ end
|
||||
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
subroutine orb_range_two_rdm_state_av_work_$N_int(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -130,7 +130,7 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
|
||||
else if(ispin == 4)then
|
||||
spin_trace = .True.
|
||||
else
|
||||
print*,'Wrong parameter for ispin in general_two_rdm_state_av_openmp_work'
|
||||
print*,'Wrong parameter for ispin in general_two_rdm_state_av_work'
|
||||
print*,'ispin = ',ispin
|
||||
stop
|
||||
endif
|
||||
|
||||
544
src/two_body_rdm/orb_range_routines_openmp.irp.f
Normal file
544
src/two_body_rdm/orb_range_routines_openmp.irp.f
Normal file
@ -0,0 +1,544 @@
|
||||
subroutine orb_range_two_rdm_state_av_openmp(big_array,dim1,norb,list_orb,state_weights,ispin,u_0,N_st,sze)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! if ispin == 1 :: alpha/alpha 2rdm
|
||||
! == 2 :: beta /beta 2rdm
|
||||
! == 3 :: alpha/beta 2rdm
|
||||
! == 4 :: spin traced 2rdm :: aa + bb + 0.5 (ab + ba))
|
||||
!
|
||||
! Assumes that the determinants are in psi_det
|
||||
!
|
||||
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze
|
||||
integer, intent(in) :: dim1,norb,list_orb(norb),ispin
|
||||
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
||||
double precision, intent(in) :: u_0(sze,N_st),state_weights(N_st)
|
||||
|
||||
integer :: k
|
||||
double precision, allocatable :: u_t(:,:)
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
|
||||
allocate(u_t(N_st,N_det))
|
||||
do k=1,N_st
|
||||
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
|
||||
enddo
|
||||
call dtranspose( &
|
||||
u_0, &
|
||||
size(u_0, 1), &
|
||||
u_t, &
|
||||
size(u_t, 1), &
|
||||
N_det, N_st)
|
||||
|
||||
call orb_range_two_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,1,N_det,0,1)
|
||||
deallocate(u_t)
|
||||
|
||||
do k=1,N_st
|
||||
call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
subroutine orb_range_two_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes two-rdm
|
||||
!
|
||||
! Default should be 1,N_det,0,1
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
|
||||
integer, intent(in) :: dim1,norb,list_orb(norb),ispin
|
||||
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
||||
double precision, intent(in) :: u_t(N_st,N_det),state_weights(N_st)
|
||||
|
||||
integer :: k
|
||||
|
||||
PROVIDE N_int
|
||||
|
||||
select case (N_int)
|
||||
case (1)
|
||||
call orb_range_two_rdm_state_av_openmp_work_1(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (2)
|
||||
call orb_range_two_rdm_state_av_openmp_work_2(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (3)
|
||||
call orb_range_two_rdm_state_av_openmp_work_3(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (4)
|
||||
call orb_range_two_rdm_state_av_openmp_work_4(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case default
|
||||
call orb_range_two_rdm_state_av_openmp_work_N_int(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
end select
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes the two rdm for the N_st vectors |u_t>
|
||||
! if ispin == 1 :: alpha/alpha 2rdm
|
||||
! == 2 :: beta /beta 2rdm
|
||||
! == 3 :: alpha/beta 2rdm
|
||||
! == 4 :: spin traced 2rdm :: aa + bb + 0.5 (ab + ba))
|
||||
! The 2rdm will be computed only on the list of orbitals list_orb, which contains norb
|
||||
! In any cases, the state average weights will be used with an array state_weights
|
||||
! Default should be 1,N_det,0,1 for istart,iend,ishift,istep
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
|
||||
double precision, intent(in) :: u_t(N_st,N_det),state_weights(N_st)
|
||||
integer, intent(in) :: dim1,norb,list_orb(norb),ispin
|
||||
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
||||
|
||||
integer :: i,j,k,l
|
||||
integer :: k_a, k_b, l_a, l_b, m_a, m_b
|
||||
integer :: istate
|
||||
integer :: krow, kcol, krow_b, kcol_b
|
||||
integer :: lrow, lcol
|
||||
integer :: mrow, mcol
|
||||
integer(bit_kind) :: spindet($N_int)
|
||||
integer(bit_kind) :: tmp_det($N_int,2)
|
||||
integer(bit_kind) :: tmp_det2($N_int,2)
|
||||
integer(bit_kind) :: tmp_det3($N_int,2)
|
||||
integer(bit_kind), allocatable :: buffer(:,:)
|
||||
integer :: n_doubles
|
||||
integer, allocatable :: doubles(:)
|
||||
integer, allocatable :: singles_a(:)
|
||||
integer, allocatable :: singles_b(:)
|
||||
integer, allocatable :: idx(:), idx0(:)
|
||||
integer :: maxab, n_singles_a, n_singles_b, kcol_prev
|
||||
integer*8 :: k8
|
||||
double precision :: c_average
|
||||
|
||||
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
||||
integer(bit_kind) :: orb_bitmask($N_int)
|
||||
integer :: list_orb_reverse(mo_num)
|
||||
integer, allocatable :: keys(:,:)
|
||||
double precision, allocatable :: values(:)
|
||||
integer :: nkeys,sze_buff
|
||||
alpha_alpha = .False.
|
||||
beta_beta = .False.
|
||||
alpha_beta = .False.
|
||||
spin_trace = .False.
|
||||
if( ispin == 1)then
|
||||
alpha_alpha = .True.
|
||||
else if(ispin == 2)then
|
||||
beta_beta = .True.
|
||||
else if(ispin == 3)then
|
||||
alpha_beta = .True.
|
||||
else if(ispin == 4)then
|
||||
spin_trace = .True.
|
||||
else
|
||||
print*,'Wrong parameter for ispin in general_two_rdm_state_av_openmp_work'
|
||||
print*,'ispin = ',ispin
|
||||
stop
|
||||
endif
|
||||
|
||||
!do i = 1, N_int
|
||||
! det_1_act(i,1) = iand(det_1(i,1),orb_bitmask(i))
|
||||
! det_1_act(i,2) = iand(det_1(i,2),orb_bitmask(i))
|
||||
!enddo
|
||||
|
||||
|
||||
PROVIDE N_int
|
||||
|
||||
call list_to_bitstring( orb_bitmask, list_orb, norb, N_int)
|
||||
sze_buff = norb ** 3
|
||||
list_orb_reverse = -1000
|
||||
do i = 1, norb
|
||||
list_orb_reverse(list_orb(i)) = i
|
||||
enddo
|
||||
maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
|
||||
allocate(idx0(maxab))
|
||||
|
||||
do i=1,maxab
|
||||
idx0(i) = i
|
||||
enddo
|
||||
|
||||
! Prepare the array of all alpha single excitations
|
||||
! -------------------------------------------------
|
||||
|
||||
PROVIDE N_int nthreads_davidson
|
||||
!!$OMP PARALLEL DEFAULT(NONE) NUM_THREADS(nthreads_davidson) &
|
||||
! !$OMP SHARED(psi_bilinear_matrix_rows, N_det, &
|
||||
! !$OMP psi_bilinear_matrix_columns, &
|
||||
! !$OMP psi_det_alpha_unique, psi_det_beta_unique,&
|
||||
! !$OMP n_det_alpha_unique, n_det_beta_unique, N_int,&
|
||||
! !$OMP psi_bilinear_matrix_transp_rows, &
|
||||
! !$OMP psi_bilinear_matrix_transp_columns, &
|
||||
! !$OMP psi_bilinear_matrix_transp_order, N_st, &
|
||||
! !$OMP psi_bilinear_matrix_order_transp_reverse, &
|
||||
! !$OMP psi_bilinear_matrix_columns_loc, &
|
||||
! !$OMP psi_bilinear_matrix_transp_rows_loc, &
|
||||
! !$OMP istart, iend, istep, irp_here, v_t, s_t, &
|
||||
! !$OMP ishift, idx0, u_t, maxab) &
|
||||
! !$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i,&
|
||||
! !$OMP lcol, lrow, l_a, l_b, &
|
||||
! !$OMP buffer, doubles, n_doubles, &
|
||||
! !$OMP tmp_det2, idx, l, kcol_prev, &
|
||||
! !$OMP singles_a, n_singles_a, singles_b, &
|
||||
! !$OMP n_singles_b, k8)
|
||||
|
||||
! Alpha/Beta double excitations
|
||||
! =============================
|
||||
nkeys = 0
|
||||
allocate( keys(4,sze_buff), values(sze_buff))
|
||||
allocate( buffer($N_int,maxab), &
|
||||
singles_a(maxab), &
|
||||
singles_b(maxab), &
|
||||
doubles(maxab), &
|
||||
idx(maxab))
|
||||
|
||||
kcol_prev=-1
|
||||
|
||||
ASSERT (iend <= N_det)
|
||||
ASSERT (istart > 0)
|
||||
ASSERT (istep > 0)
|
||||
|
||||
!!$OMP DO SCHEDULE(dynamic,64)
|
||||
do k_a=istart+ishift,iend,istep
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
ASSERT (krow <= N_det_alpha_unique)
|
||||
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
ASSERT (kcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
if (kcol /= kcol_prev) then
|
||||
call get_all_spin_singles_$N_int( &
|
||||
psi_det_beta_unique, idx0, &
|
||||
tmp_det(1,2), N_det_beta_unique, &
|
||||
singles_b, n_singles_b)
|
||||
endif
|
||||
kcol_prev = kcol
|
||||
|
||||
! Loop over singly excited beta columns
|
||||
! -------------------------------------
|
||||
|
||||
do i=1,n_singles_b
|
||||
lcol = singles_b(i)
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique(1:$N_int, lcol)
|
||||
|
||||
l_a = psi_bilinear_matrix_columns_loc(lcol)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - l_a
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
|
||||
ASSERT (l_a <= N_det)
|
||||
idx(j) = l_a
|
||||
l_a = l_a+1
|
||||
enddo
|
||||
j = j-1
|
||||
|
||||
call get_all_spin_singles_$N_int( &
|
||||
buffer, idx, tmp_det(1,1), j, &
|
||||
singles_a, n_singles_a )
|
||||
|
||||
! Loop over alpha singles
|
||||
! -----------------------
|
||||
|
||||
if(alpha_beta.or.spin_trace)then
|
||||
do k = 1,n_singles_a
|
||||
l_a = singles_a(k)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
c_average = 0.d0
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
c_average += c_1(l) * c_2(l) * state_weights(l)
|
||||
enddo
|
||||
if(alpha_beta)then
|
||||
! only ONE contribution
|
||||
if (nkeys+1 .ge. size(values)) then
|
||||
call update_keys_values(keys,values,size(values),nkeys,dim1,big_array)
|
||||
nkeys = 0
|
||||
endif
|
||||
else if (spin_trace)then
|
||||
! TWO contributions
|
||||
if (nkeys+2 .ge. size(values)) then
|
||||
call update_keys_values(keys,values,size(values),nkeys,dim1,big_array)
|
||||
nkeys = 0
|
||||
endif
|
||||
endif
|
||||
call orb_range_off_diag_double_to_two_rdm_ab_dm_buffer(tmp_det,tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||
|
||||
enddo
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
enddo
|
||||
! !$OMP END DO
|
||||
|
||||
! !$OMP DO SCHEDULE(dynamic,64)
|
||||
do k_a=istart+ishift,iend,istep
|
||||
|
||||
|
||||
! Single and double alpha exitations
|
||||
! ===================================
|
||||
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
ASSERT (krow <= N_det_alpha_unique)
|
||||
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
ASSERT (kcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
! Initial determinant is at k_b in beta-major representation
|
||||
! ----------------------------------------------------------------------
|
||||
|
||||
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
|
||||
ASSERT (k_b <= N_det)
|
||||
|
||||
spindet(1:$N_int) = tmp_det(1:$N_int,1)
|
||||
|
||||
! Loop inside the beta column to gather all the connected alphas
|
||||
lcol = psi_bilinear_matrix_columns(k_a)
|
||||
l_a = psi_bilinear_matrix_columns_loc(lcol)
|
||||
do i=1,N_det_alpha_unique
|
||||
if (l_a > N_det) exit
|
||||
lcol = psi_bilinear_matrix_columns(l_a)
|
||||
if (lcol /= kcol) exit
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
idx(i) = l_a
|
||||
l_a = l_a+1
|
||||
enddo
|
||||
i = i-1
|
||||
|
||||
call get_all_spin_singles_and_doubles_$N_int( &
|
||||
buffer, idx, spindet, i, &
|
||||
singles_a, doubles, n_singles_a, n_doubles )
|
||||
|
||||
! Compute Hij for all alpha singles
|
||||
! ----------------------------------
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
do i=1,n_singles_a
|
||||
l_a = singles_a(i)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
c_average = 0.d0
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
c_average += c_1(l) * c_2(l) * state_weights(l)
|
||||
enddo
|
||||
if(alpha_beta.or.spin_trace.or.alpha_alpha)then
|
||||
! increment the alpha/beta part for single excitations
|
||||
!!!! call orb_range_off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
||||
! increment the alpha/alpha part for single excitations
|
||||
!!!! call orb_range_off_diagonal_single_to_two_rdm_aa_dm(tmp_det,tmp_det2,c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
|
||||
! Compute Hij for all alpha doubles
|
||||
! ----------------------------------
|
||||
|
||||
if(alpha_alpha.or.spin_trace)then
|
||||
do i=1,n_doubles
|
||||
l_a = doubles(i)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
c_average = 0.d0
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
c_average += c_1(l) * c_2(l) * state_weights(l)
|
||||
enddo
|
||||
!!!! call orb_range_off_diagonal_double_to_two_rdm_aa_dm(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
||||
enddo
|
||||
endif
|
||||
|
||||
|
||||
! Single and double beta excitations
|
||||
! ==================================
|
||||
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
spindet(1:$N_int) = tmp_det(1:$N_int,2)
|
||||
|
||||
! Initial determinant is at k_b in beta-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
|
||||
ASSERT (k_b <= N_det)
|
||||
|
||||
! Loop inside the alpha row to gather all the connected betas
|
||||
lrow = psi_bilinear_matrix_transp_rows(k_b)
|
||||
l_b = psi_bilinear_matrix_transp_rows_loc(lrow)
|
||||
do i=1,N_det_beta_unique
|
||||
if (l_b > N_det) exit
|
||||
lrow = psi_bilinear_matrix_transp_rows(l_b)
|
||||
if (lrow /= krow) exit
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
buffer(1:$N_int,i) = psi_det_beta_unique(1:$N_int, lcol)
|
||||
idx(i) = l_b
|
||||
l_b = l_b+1
|
||||
enddo
|
||||
i = i-1
|
||||
|
||||
call get_all_spin_singles_and_doubles_$N_int( &
|
||||
buffer, idx, spindet, i, &
|
||||
singles_b, doubles, n_singles_b, n_doubles )
|
||||
|
||||
! Compute Hij for all beta singles
|
||||
! ----------------------------------
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
do i=1,n_singles_b
|
||||
l_b = singles_b(i)
|
||||
ASSERT (l_b <= N_det)
|
||||
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
c_average = 0.d0
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
c_average += c_1(l) * c_2(l) * state_weights(l)
|
||||
enddo
|
||||
if(alpha_beta.or.spin_trace.or.beta_beta)then
|
||||
! increment the alpha/beta part for single excitations
|
||||
!!!! call orb_range_off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
||||
! increment the beta /beta part for single excitations
|
||||
!!!! call orb_range_off_diagonal_single_to_two_rdm_bb_dm(tmp_det, tmp_det2,c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
||||
endif
|
||||
enddo
|
||||
|
||||
! Compute Hij for all beta doubles
|
||||
! ----------------------------------
|
||||
|
||||
if(beta_beta.or.spin_trace)then
|
||||
do i=1,n_doubles
|
||||
l_b = doubles(i)
|
||||
ASSERT (l_b <= N_det)
|
||||
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
c_average = 0.d0
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
c_average += c_1(l) * c_2(l) * state_weights(l)
|
||||
enddo
|
||||
!!!! call orb_range_off_diagonal_double_to_two_rdm_bb_dm(tmp_det(1,2),psi_det_alpha_unique(1, lcol),c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
enddo
|
||||
endif
|
||||
|
||||
|
||||
! Diagonal contribution
|
||||
! =====================
|
||||
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
ASSERT (krow <= N_det_alpha_unique)
|
||||
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
ASSERT (kcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
double precision, external :: diag_wee_mat_elem, diag_S_mat_elem
|
||||
|
||||
double precision :: c_1(N_states),c_2(N_states)
|
||||
c_average = 0.d0
|
||||
do l = 1, N_states
|
||||
c_1(l) = u_t(l,k_a)
|
||||
c_average += c_1(l) * c_1(l) * state_weights(l)
|
||||
enddo
|
||||
|
||||
call update_keys_values(keys,values,size(values),nkeys,dim1,big_array)
|
||||
nkeys = 0
|
||||
call orb_range_diag_to_all_two_rdm_dm_buffer(tmp_det,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||
call update_keys_values(keys,values,size(values),nkeys,dim1,big_array)
|
||||
nkeys = 0
|
||||
|
||||
end do
|
||||
!!$OMP END DO
|
||||
deallocate(buffer, singles_a, singles_b, doubles, idx)
|
||||
!!$OMP END PARALLEL
|
||||
|
||||
end
|
||||
|
||||
SUBST [ N_int ]
|
||||
|
||||
1;;
|
||||
2;;
|
||||
3;;
|
||||
4;;
|
||||
N_int;;
|
||||
|
||||
END_TEMPLATE
|
||||
|
||||
|
||||
subroutine update_keys_values(keys,values,size_buff,nkeys,dim1,big_array)
|
||||
implicit none
|
||||
integer, intent(in) :: size_buff,nkeys,dim1
|
||||
integer, intent(in) :: keys(4,size_buff)
|
||||
double precision, intent(in) :: values(size_buff)
|
||||
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
||||
|
||||
integer :: i,h1,h2,p1,p2
|
||||
do i = 1, nkeys
|
||||
h1 = keys(1,i)
|
||||
h2 = keys(2,i)
|
||||
p1 = keys(3,i)
|
||||
p2 = keys(4,i)
|
||||
big_array(h1,h2,p1,p2) += values(i)
|
||||
enddo
|
||||
|
||||
end
|
||||
683
src/two_body_rdm/routines_compute_2rdm_orb_range_openmp.irp.f
Normal file
683
src/two_body_rdm/routines_compute_2rdm_orb_range_openmp.irp.f
Normal file
@ -0,0 +1,683 @@
|
||||
subroutine orb_range_diag_to_all_two_rdm_dm_buffer(det_1,c_1,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! routine that update the DIAGONAL PART of the two body rdms in a specific range of orbitals for a given determinant det_1
|
||||
!
|
||||
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
||||
!
|
||||
! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
||||
!
|
||||
! ispin determines which spin-spin component of the two-rdm you will update
|
||||
!
|
||||
! ispin == 1 :: alpha/ alpha
|
||||
! ispin == 2 :: beta / beta
|
||||
! ispin == 3 :: alpha/ beta
|
||||
! ispin == 4 :: spin traced <=> total two-rdm
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: ispin,sze_buff
|
||||
integer, intent(in) :: list_orb_reverse(mo_num)
|
||||
integer(bit_kind), intent(in) :: det_1(N_int,2)
|
||||
integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
||||
double precision, intent(in) :: c_1
|
||||
double precision, intent(out) :: values(sze_buff)
|
||||
integer , intent(out) :: keys(4,sze_buff)
|
||||
integer , intent(inout):: nkeys
|
||||
|
||||
integer :: occ(N_int*bit_kind_size,2)
|
||||
integer :: n_occ_ab(2)
|
||||
integer :: i,j,h1,h2,istate
|
||||
integer(bit_kind) :: det_1_act(N_int,2)
|
||||
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
||||
do i = 1, N_int
|
||||
det_1_act(i,1) = iand(det_1(i,1),orb_bitmask(i))
|
||||
det_1_act(i,2) = iand(det_1(i,2),orb_bitmask(i))
|
||||
enddo
|
||||
|
||||
alpha_alpha = .False.
|
||||
beta_beta = .False.
|
||||
alpha_beta = .False.
|
||||
spin_trace = .False.
|
||||
if( ispin == 1)then
|
||||
alpha_alpha = .True.
|
||||
else if(ispin == 2)then
|
||||
beta_beta = .True.
|
||||
else if(ispin == 3)then
|
||||
alpha_beta = .True.
|
||||
else if(ispin == 4)then
|
||||
spin_trace = .True.
|
||||
endif
|
||||
call bitstring_to_list_ab(det_1_act, occ, n_occ_ab, N_int)
|
||||
logical :: is_integer_in_string
|
||||
integer :: i1,i2
|
||||
if(alpha_beta)then
|
||||
do i = 1, n_occ_ab(1)
|
||||
i1 = occ(i,1)
|
||||
do j = 1, n_occ_ab(2)
|
||||
i2 = occ(j,2)
|
||||
h1 = list_orb_reverse(i1)
|
||||
h2 = list_orb_reverse(i2)
|
||||
nkeys += 1
|
||||
values(nkeys) = c_1
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = h1
|
||||
keys(4,nkeys) = h2
|
||||
enddo
|
||||
enddo
|
||||
else if (alpha_alpha)then
|
||||
do i = 1, n_occ_ab(1)
|
||||
i1 = occ(i,1)
|
||||
do j = 1, n_occ_ab(1)
|
||||
i2 = occ(j,1)
|
||||
h1 = list_orb_reverse(i1)
|
||||
h2 = list_orb_reverse(i2)
|
||||
nkeys += 1
|
||||
values(nkeys) = 0.5d0 * c_1
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = h1
|
||||
keys(4,nkeys) = h2
|
||||
nkeys += 1
|
||||
values(nkeys) = -0.5d0 * c_1
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = h2
|
||||
keys(4,nkeys) = h1
|
||||
enddo
|
||||
enddo
|
||||
else if (beta_beta)then
|
||||
do i = 1, n_occ_ab(2)
|
||||
i1 = occ(i,2)
|
||||
do j = 1, n_occ_ab(2)
|
||||
i2 = occ(j,2)
|
||||
h1 = list_orb_reverse(i1)
|
||||
h2 = list_orb_reverse(i2)
|
||||
nkeys += 1
|
||||
values(nkeys) = 0.5d0 * c_1
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = h1
|
||||
keys(4,nkeys) = h2
|
||||
nkeys += 1
|
||||
values(nkeys) = -0.5d0 * c_1
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = h2
|
||||
keys(4,nkeys) = h1
|
||||
enddo
|
||||
enddo
|
||||
else if(spin_trace)then
|
||||
! 0.5 * (alpha beta + beta alpha)
|
||||
do i = 1, n_occ_ab(1)
|
||||
i1 = occ(i,1)
|
||||
do j = 1, n_occ_ab(2)
|
||||
i2 = occ(j,2)
|
||||
h1 = list_orb_reverse(i1)
|
||||
h2 = list_orb_reverse(i2)
|
||||
nkeys += 1
|
||||
values(nkeys) = 0.5d0 * c_1
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = h1
|
||||
keys(4,nkeys) = h2
|
||||
nkeys += 1
|
||||
values(nkeys) = 0.5d0 * c_1
|
||||
keys(1,nkeys) = h2
|
||||
keys(2,nkeys) = h1
|
||||
keys(3,nkeys) = h2
|
||||
keys(4,nkeys) = h1
|
||||
enddo
|
||||
enddo
|
||||
do i = 1, n_occ_ab(1)
|
||||
i1 = occ(i,1)
|
||||
do j = 1, n_occ_ab(1)
|
||||
i2 = occ(j,1)
|
||||
h1 = list_orb_reverse(i1)
|
||||
h2 = list_orb_reverse(i2)
|
||||
nkeys += 1
|
||||
values(nkeys) = 0.5d0 * c_1
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = h1
|
||||
keys(4,nkeys) = h2
|
||||
nkeys += 1
|
||||
values(nkeys) = -0.5d0 * c_1
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = h2
|
||||
keys(4,nkeys) = h1
|
||||
enddo
|
||||
enddo
|
||||
do i = 1, n_occ_ab(2)
|
||||
i1 = occ(i,2)
|
||||
do j = 1, n_occ_ab(2)
|
||||
i2 = occ(j,2)
|
||||
h1 = list_orb_reverse(i1)
|
||||
h2 = list_orb_reverse(i2)
|
||||
nkeys += 1
|
||||
values(nkeys) = 0.5d0 * c_1
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = h1
|
||||
keys(4,nkeys) = h2
|
||||
nkeys += 1
|
||||
values(nkeys) = -0.5d0 * c_1
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = h2
|
||||
keys(4,nkeys) = h1
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
end
|
||||
|
||||
|
||||
subroutine orb_range_off_diag_double_to_two_rdm_ab_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
||||
!
|
||||
! a given couple of determinant det_1, det_2 being a alpha/beta DOUBLE excitation with respect to one another
|
||||
!
|
||||
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
||||
!
|
||||
! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
||||
!
|
||||
! ispin determines which spin-spin component of the two-rdm you will update
|
||||
!
|
||||
! ispin == 1 :: alpha/ alpha
|
||||
! ispin == 2 :: beta / beta
|
||||
! ispin == 3 :: alpha/ beta
|
||||
! ispin == 4 :: spin traced <=> total two-rdm
|
||||
!
|
||||
! here, only ispin == 3 or 4 will do something
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: ispin,sze_buff
|
||||
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
||||
integer, intent(in) :: list_orb_reverse(mo_num)
|
||||
double precision, intent(in) :: c_1
|
||||
double precision, intent(out) :: values(sze_buff)
|
||||
integer , intent(out) :: keys(4,sze_buff)
|
||||
integer , intent(inout):: nkeys
|
||||
integer :: i,j,h1,h2,p1,p2,istate
|
||||
integer :: exc(0:2,2,2)
|
||||
double precision :: phase
|
||||
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
||||
logical :: is_integer_in_string
|
||||
alpha_alpha = .False.
|
||||
beta_beta = .False.
|
||||
alpha_beta = .False.
|
||||
spin_trace = .False.
|
||||
if( ispin == 1)then
|
||||
alpha_alpha = .True.
|
||||
else if(ispin == 2)then
|
||||
beta_beta = .True.
|
||||
else if(ispin == 3)then
|
||||
alpha_beta = .True.
|
||||
else if(ispin == 4)then
|
||||
spin_trace = .True.
|
||||
endif
|
||||
call get_double_excitation(det_1,det_2,exc,phase,N_int)
|
||||
h1 = exc(1,1,1)
|
||||
if(list_orb_reverse(h1).lt.0)return
|
||||
h1 = list_orb_reverse(h1)
|
||||
h2 = exc(1,1,2)
|
||||
if(list_orb_reverse(h2).lt.0)return
|
||||
h2 = list_orb_reverse(h2)
|
||||
p1 = exc(1,2,1)
|
||||
if(list_orb_reverse(p1).lt.0)return
|
||||
p1 = list_orb_reverse(p1)
|
||||
p2 = exc(1,2,2)
|
||||
if(list_orb_reverse(p2).lt.0)return
|
||||
p2 = list_orb_reverse(p2)
|
||||
if(alpha_beta)then
|
||||
nkeys += 1
|
||||
values(nkeys) = c_1 * phase
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = p1
|
||||
keys(4,nkeys) = p2
|
||||
else if(spin_trace)then
|
||||
nkeys += 1
|
||||
values(nkeys) = 0.5d0 * c_1 * phase
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = p1
|
||||
keys(4,nkeys) = p2
|
||||
nkeys += 1
|
||||
values(nkeys) = 0.5d0 * c_1 * phase
|
||||
keys(1,nkeys) = p1
|
||||
keys(2,nkeys) = p2
|
||||
keys(3,nkeys) = h1
|
||||
keys(4,nkeys) = h2
|
||||
endif
|
||||
end
|
||||
|
||||
! subroutine orb_range_off_diagonal_single_to_two_rdm_ab_dm(det_1,det_2,c_1,gorb_bitmask,list_orb_reverse,ispin)
|
||||
! use bitmasks
|
||||
! BEGIN_DOC
|
||||
!! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
||||
!!
|
||||
!! a given couple of determinant det_1, det_2 being a SINGLE excitation with respect to one another
|
||||
!!
|
||||
!! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
||||
!!
|
||||
!! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
|
||||
!!
|
||||
!! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
||||
!!
|
||||
!! ispin determines which spin-spin component of the two-rdm you will update
|
||||
!!
|
||||
!! ispin == 1 :: alpha/ alpha
|
||||
!! ispin == 2 :: beta / beta
|
||||
!! ispin == 3 :: alpha/ beta
|
||||
!! ispin == 4 :: spin traced <=> total two-rdm
|
||||
!!
|
||||
!! here, only ispin == 3 or 4 will do something
|
||||
! END_DOC
|
||||
! implicit none
|
||||
! integer, intent(in) :: dim1,ispin
|
||||
! double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
||||
! integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
||||
! integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
||||
! integer, intent(in) :: list_orb_reverse(mo_num)
|
||||
! double precision, intent(in) :: c_1
|
||||
!
|
||||
! integer :: occ(N_int*bit_kind_size,2)
|
||||
! integer :: n_occ_ab(2)
|
||||
! integer :: i,j,h1,h2,istate,p1
|
||||
! integer :: exc(0:2,2,2)
|
||||
! double precision :: phase
|
||||
!
|
||||
! logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
||||
! logical :: is_integer_in_string
|
||||
! alpha_alpha = .False.
|
||||
! beta_beta = .False.
|
||||
! alpha_beta = .False.
|
||||
! spin_trace = .False.
|
||||
! if( ispin == 1)then
|
||||
! alpha_alpha = .True.
|
||||
! else if(ispin == 2)then
|
||||
! beta_beta = .True.
|
||||
! else if(ispin == 3)then
|
||||
! alpha_beta = .True.
|
||||
! else if(ispin == 4)then
|
||||
! spin_trace = .True.
|
||||
! endif
|
||||
!
|
||||
! call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
|
||||
! call get_single_excitation(det_1,det_2,exc,phase,N_int)
|
||||
! if(alpha_beta)then
|
||||
! if (exc(0,1,1) == 1) then
|
||||
! ! Mono alpha
|
||||
! h1 = exc(1,1,1)
|
||||
! if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
||||
! h1 = list_orb_reverse(h1)
|
||||
! p1 = exc(1,2,1)
|
||||
! if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
||||
! p1 = list_orb_reverse(p1)
|
||||
! do i = 1, n_occ_ab(2)
|
||||
! h2 = occ(i,2)
|
||||
! if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
||||
! h2 = list_orb_reverse(h2)
|
||||
! big_array(h1,h2,p1,h2) += c_1 * phase
|
||||
! enddo
|
||||
! else
|
||||
! ! Mono beta
|
||||
! h1 = exc(1,1,2)
|
||||
! if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
||||
! h1 = list_orb_reverse(h1)
|
||||
! p1 = exc(1,2,2)
|
||||
! if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
||||
! p1 = list_orb_reverse(p1)
|
||||
! do i = 1, n_occ_ab(1)
|
||||
! h2 = occ(i,1)
|
||||
! if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
||||
! h2 = list_orb_reverse(h2)
|
||||
! big_array(h2,h1,h2,p1) += c_1 * phase
|
||||
! enddo
|
||||
! endif
|
||||
! else if(spin_trace)then
|
||||
! if (exc(0,1,1) == 1) then
|
||||
! ! Mono alpha
|
||||
! h1 = exc(1,1,1)
|
||||
! if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
||||
! h1 = list_orb_reverse(h1)
|
||||
! p1 = exc(1,2,1)
|
||||
! if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
||||
! p1 = list_orb_reverse(p1)
|
||||
! do i = 1, n_occ_ab(2)
|
||||
! h2 = occ(i,2)
|
||||
! if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
||||
! h2 = list_orb_reverse(h2)
|
||||
! big_array(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
|
||||
! big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
|
||||
! enddo
|
||||
! else
|
||||
! ! Mono beta
|
||||
! h1 = exc(1,1,2)
|
||||
! if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
||||
! h1 = list_orb_reverse(h1)
|
||||
! p1 = exc(1,2,2)
|
||||
! if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
||||
! p1 = list_orb_reverse(p1)
|
||||
! do i = 1, n_occ_ab(1)
|
||||
! h2 = occ(i,1)
|
||||
! if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
||||
! h2 = list_orb_reverse(h2)
|
||||
! big_array(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
|
||||
! big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
|
||||
! enddo
|
||||
! endif
|
||||
! endif
|
||||
! end
|
||||
|
||||
! subroutine orb_range_off_diagonal_single_to_two_rdm_aa_dm(det_1,det_2,c_1,gorb_bitmask,list_orb_reverse,ispin)
|
||||
! BEGIN_DOC
|
||||
!! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
||||
!!
|
||||
!! a given couple of determinant det_1, det_2 being a ALPHA SINGLE excitation with respect to one another
|
||||
!!
|
||||
!! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
||||
!!
|
||||
!! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
|
||||
!!
|
||||
!! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
||||
!!
|
||||
!! ispin determines which spin-spin component of the two-rdm you will update
|
||||
!!
|
||||
!! ispin == 1 :: alpha/ alpha
|
||||
!! ispin == 2 :: beta / beta
|
||||
!! ispin == 3 :: alpha/ beta
|
||||
!! ispin == 4 :: spin traced <=> total two-rdm
|
||||
!!
|
||||
!! here, only ispin == 1 or 4 will do something
|
||||
! END_DOC
|
||||
! use bitmasks
|
||||
! implicit none
|
||||
! integer, intent(in) :: dim1,ispin
|
||||
! double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
||||
! integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
||||
! integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
||||
! integer, intent(in) :: list_orb_reverse(mo_num)
|
||||
! double precision, intent(in) :: c_1
|
||||
!
|
||||
! integer :: occ(N_int*bit_kind_size,2)
|
||||
! integer :: n_occ_ab(2)
|
||||
! integer :: i,j,h1,h2,istate,p1
|
||||
! integer :: exc(0:2,2,2)
|
||||
! double precision :: phase
|
||||
!
|
||||
! logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
||||
! logical :: is_integer_in_string
|
||||
! alpha_alpha = .False.
|
||||
! beta_beta = .False.
|
||||
! alpha_beta = .False.
|
||||
! spin_trace = .False.
|
||||
! if( ispin == 1)then
|
||||
! alpha_alpha = .True.
|
||||
! else if(ispin == 2)then
|
||||
! beta_beta = .True.
|
||||
! else if(ispin == 3)then
|
||||
! alpha_beta = .True.
|
||||
! else if(ispin == 4)then
|
||||
! spin_trace = .True.
|
||||
! endif
|
||||
!
|
||||
! call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
|
||||
! call get_single_excitation(det_1,det_2,exc,phase,N_int)
|
||||
! if(alpha_alpha.or.spin_trace)then
|
||||
! if (exc(0,1,1) == 1) then
|
||||
! ! Mono alpha
|
||||
! h1 = exc(1,1,1)
|
||||
! if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
||||
! h1 = list_orb_reverse(h1)
|
||||
! p1 = exc(1,2,1)
|
||||
! if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
||||
! p1 = list_orb_reverse(p1)
|
||||
! do i = 1, n_occ_ab(1)
|
||||
! h2 = occ(i,1)
|
||||
! if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
||||
! h2 = list_orb_reverse(h2)
|
||||
! big_array(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
|
||||
! big_array(h1,h2,h2,p1) -= 0.5d0 * c_1 * phase
|
||||
!
|
||||
! big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
|
||||
! big_array(h2,h1,p1,h2) -= 0.5d0 * c_1 * phase
|
||||
! enddo
|
||||
! else
|
||||
! return
|
||||
! endif
|
||||
! endif
|
||||
! end
|
||||
|
||||
! subroutine orb_range_off_diagonal_single_to_two_rdm_bb_dm(det_1,det_2,c_1,gorb_bitmask,list_orb_reverse,ispin)
|
||||
! use bitmasks
|
||||
! BEGIN_DOC
|
||||
!! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
||||
!!
|
||||
!! a given couple of determinant det_1, det_2 being a BETA SINGLE excitation with respect to one another
|
||||
!!
|
||||
!! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
||||
!!
|
||||
!! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
|
||||
!!
|
||||
!! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
||||
!!
|
||||
!! ispin determines which spin-spin component of the two-rdm you will update
|
||||
!!
|
||||
!! ispin == 1 :: alpha/ alpha
|
||||
!! ispin == 2 :: beta / beta
|
||||
!! ispin == 3 :: alpha/ beta
|
||||
!! ispin == 4 :: spin traced <=> total two-rdm
|
||||
!!
|
||||
!! here, only ispin == 2 or 4 will do something
|
||||
! END_DOC
|
||||
! implicit none
|
||||
! integer, intent(in) :: dim1,ispin
|
||||
! double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
||||
! integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
||||
! integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
||||
! integer, intent(in) :: list_orb_reverse(mo_num)
|
||||
! double precision, intent(in) :: c_1
|
||||
!
|
||||
!
|
||||
! integer :: occ(N_int*bit_kind_size,2)
|
||||
! integer :: n_occ_ab(2)
|
||||
! integer :: i,j,h1,h2,istate,p1
|
||||
! integer :: exc(0:2,2,2)
|
||||
! double precision :: phase
|
||||
! logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
||||
! logical :: is_integer_in_string
|
||||
! alpha_alpha = .False.
|
||||
! beta_beta = .False.
|
||||
! alpha_beta = .False.
|
||||
! spin_trace = .False.
|
||||
! if( ispin == 1)then
|
||||
! alpha_alpha = .True.
|
||||
! else if(ispin == 2)then
|
||||
! beta_beta = .True.
|
||||
! else if(ispin == 3)then
|
||||
! alpha_beta = .True.
|
||||
! else if(ispin == 4)then
|
||||
! spin_trace = .True.
|
||||
! endif
|
||||
!
|
||||
!
|
||||
! call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
|
||||
! call get_single_excitation(det_1,det_2,exc,phase,N_int)
|
||||
! if(beta_beta.or.spin_trace)then
|
||||
! if (exc(0,1,1) == 1) then
|
||||
! return
|
||||
! else
|
||||
! ! Mono beta
|
||||
! h1 = exc(1,1,2)
|
||||
! if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
||||
! h1 = list_orb_reverse(h1)
|
||||
! p1 = exc(1,2,2)
|
||||
! if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
||||
! p1 = list_orb_reverse(p1)
|
||||
! do istate = 1, N_states
|
||||
! do i = 1, n_occ_ab(2)
|
||||
! h2 = occ(i,2)
|
||||
! if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
||||
! h2 = list_orb_reverse(h2)
|
||||
! big_array(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
|
||||
! big_array(h1,h2,h2,p1) -= 0.5d0 * c_1 * phase
|
||||
!
|
||||
! big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
|
||||
! big_array(h2,h1,p1,h2) -= 0.5d0 * c_1 * phase
|
||||
! enddo
|
||||
! enddo
|
||||
! endif
|
||||
! endif
|
||||
! end
|
||||
|
||||
|
||||
! subroutine orb_range_off_diagonal_double_to_two_rdm_aa_dm(det_1,det_2,c_1,gorb_bitmask,list_orb_reverse,ispin)
|
||||
! use bitmasks
|
||||
! BEGIN_DOC
|
||||
!! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
||||
!!
|
||||
!! a given couple of determinant det_1, det_2 being a ALPHA/ALPHA DOUBLE excitation with respect to one another
|
||||
!!
|
||||
!! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
||||
!!
|
||||
!! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
|
||||
!!
|
||||
!! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
||||
!!
|
||||
!! ispin determines which spin-spin component of the two-rdm you will update
|
||||
!!
|
||||
!! ispin == 1 :: alpha/ alpha
|
||||
!! ispin == 2 :: beta / beta
|
||||
!! ispin == 3 :: alpha/ beta
|
||||
!! ispin == 4 :: spin traced <=> total two-rdm
|
||||
!!
|
||||
!! here, only ispin == 1 or 4 will do something
|
||||
! END_DOC
|
||||
! implicit none
|
||||
! integer, intent(in) :: dim1,ispin
|
||||
! double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
||||
! integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int)
|
||||
! integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
||||
! integer, intent(in) :: list_orb_reverse(mo_num)
|
||||
! double precision, intent(in) :: c_1
|
||||
!
|
||||
! integer :: i,j,h1,h2,p1,p2,istate
|
||||
! integer :: exc(0:2,2)
|
||||
! double precision :: phase
|
||||
!
|
||||
! logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
||||
! logical :: is_integer_in_string
|
||||
! alpha_alpha = .False.
|
||||
! beta_beta = .False.
|
||||
! alpha_beta = .False.
|
||||
! spin_trace = .False.
|
||||
! if( ispin == 1)then
|
||||
! alpha_alpha = .True.
|
||||
! else if(ispin == 2)then
|
||||
! beta_beta = .True.
|
||||
! else if(ispin == 3)then
|
||||
! alpha_beta = .True.
|
||||
! else if(ispin == 4)then
|
||||
! spin_trace = .True.
|
||||
! endif
|
||||
! call get_double_excitation_spin(det_1,det_2,exc,phase,N_int)
|
||||
! h1 =exc(1,1)
|
||||
! if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
||||
! h1 = list_orb_reverse(h1)
|
||||
! h2 =exc(2,1)
|
||||
! if(.not.is_integer_in_string(h2,orb_bitmask,N_int))return
|
||||
! h2 = list_orb_reverse(h2)
|
||||
! p1 =exc(1,2)
|
||||
! if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
||||
! p1 = list_orb_reverse(p1)
|
||||
! p2 =exc(2,2)
|
||||
! if(.not.is_integer_in_string(p2,orb_bitmask,N_int))return
|
||||
! p2 = list_orb_reverse(p2)
|
||||
! if(alpha_alpha.or.spin_trace)then
|
||||
! do istate = 1, N_states
|
||||
! big_array(h1,h2,p1,p2) += 0.5d0 * c_1 * phase
|
||||
! big_array(h1,h2,p2,p1) -= 0.5d0 * c_1 * phase
|
||||
!
|
||||
! big_array(h2,h1,p2,p1) += 0.5d0 * c_1 * phase
|
||||
! big_array(h2,h1,p1,p2) -= 0.5d0 * c_1 * phase
|
||||
! enddo
|
||||
! endif
|
||||
! end
|
||||
|
||||
! subroutine orb_range_off_diagonal_double_to_two_rdm_bb_dm(det_1,det_2,c_1,gorb_bitmask,list_orb_reverse,ispin)
|
||||
! use bitmasks
|
||||
! BEGIN_DOC
|
||||
!! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
||||
!!
|
||||
!! a given couple of determinant det_1, det_2 being a BETA /BETA DOUBLE excitation with respect to one another
|
||||
!!
|
||||
!! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
||||
!!
|
||||
!! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
|
||||
!!
|
||||
!! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
||||
!!
|
||||
!! ispin determines which spin-spin component of the two-rdm you will update
|
||||
!!
|
||||
!! ispin == 1 :: alpha/ alpha
|
||||
!! ispin == 2 :: beta / beta
|
||||
!! ispin == 3 :: alpha/ beta
|
||||
!! ispin == 4 :: spin traced <=> total two-rdm
|
||||
!!
|
||||
!! here, only ispin == 2 or 4 will do something
|
||||
! END_DOC
|
||||
! implicit none
|
||||
!
|
||||
! integer, intent(in) :: dim1,ispin
|
||||
! double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
||||
! integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int)
|
||||
! integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
||||
! integer, intent(in) :: list_orb_reverse(mo_num)
|
||||
! double precision, intent(in) :: c_1
|
||||
!
|
||||
! integer :: i,j,h1,h2,p1,p2,istate
|
||||
! integer :: exc(0:2,2)
|
||||
! double precision :: phase
|
||||
! logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
||||
! logical :: is_integer_in_string
|
||||
! alpha_alpha = .False.
|
||||
! beta_beta = .False.
|
||||
! alpha_beta = .False.
|
||||
! spin_trace = .False.
|
||||
! if( ispin == 1)then
|
||||
! alpha_alpha = .True.
|
||||
! else if(ispin == 2)then
|
||||
! beta_beta = .True.
|
||||
! else if(ispin == 3)then
|
||||
! alpha_beta = .True.
|
||||
! else if(ispin == 4)then
|
||||
! spin_trace = .True.
|
||||
! endif
|
||||
!
|
||||
! call get_double_excitation_spin(det_1,det_2,exc,phase,N_int)
|
||||
! h1 =exc(1,1)
|
||||
! if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
||||
! h1 = list_orb_reverse(h1)
|
||||
! h2 =exc(2,1)
|
||||
! if(.not.is_integer_in_string(h2,orb_bitmask,N_int))return
|
||||
! h2 = list_orb_reverse(h2)
|
||||
! p1 =exc(1,2)
|
||||
! if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
||||
! p1 = list_orb_reverse(p1)
|
||||
! p2 =exc(2,2)
|
||||
! if(.not.is_integer_in_string(p2,orb_bitmask,N_int))return
|
||||
! p2 = list_orb_reverse(p2)
|
||||
! if(beta_beta.or.spin_trace)then
|
||||
! big_array(h1,h2,p1,p2) += 0.5d0 * c_1* phase
|
||||
! big_array(h1,h2,p2,p1) -= 0.5d0 * c_1* phase
|
||||
!
|
||||
! big_array(h2,h1,p2,p1) += 0.5d0 * c_1* phase
|
||||
! big_array(h2,h1,p1,p2) -= 0.5d0 * c_1* phase
|
||||
! endif
|
||||
! end
|
||||
|
||||
@ -19,7 +19,7 @@
|
||||
two_rdm_beta_beta_mo = 0.d0
|
||||
print*,'providing two_rdm_alpha_beta ...'
|
||||
call wall_time(cpu_0)
|
||||
call all_two_rdm_dm_nstates_openmp(two_rdm_alpha_alpha_mo,two_rdm_beta_beta_mo,two_rdm_alpha_beta_mo,dim1,dim2,dim3,dim4,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
call all_two_rdm_dm_nstates(two_rdm_alpha_alpha_mo,two_rdm_beta_beta_mo,two_rdm_alpha_beta_mo,dim1,dim2,dim3,dim4,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
call wall_time(cpu_1)
|
||||
print*,'two_rdm_alpha_beta provided in',dabs(cpu_1-cpu_0)
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user