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e69b2d6b25
Author | SHA1 | Date | |
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e69b2d6b25 | |||
e42a4d8fc5 | |||
cfaa8be875 | |||
d9b9190c06 | |||
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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|
@ -92,7 +92,7 @@ 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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! 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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@ -292,7 +292,7 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_
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logical :: exists
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PROVIDE ezfio_filename full_ijkl_bitmask N_generators_bitmask
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if (mpi_master) then
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if (mpi_master) then
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call ezfio_has_bitmasks_generators(exists)
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if (exists) then
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call ezfio_get_bitmasks_generators(generators_bitmask)
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@ -443,16 +443,7 @@ BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
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END_PROVIDER
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BEGIN_PROVIDER [ integer, n_core_inact_orb ]
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implicit none
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integer :: i
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n_core_inact_orb = 0
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do i = 1, N_int
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n_core_inact_orb += popcnt(reunion_of_core_inact_bitmask(i,1))
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enddo
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ENd_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), reunion_of_core_inact_bitmask, (N_int,2)]
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BEGIN_PROVIDER [ integer(bit_kind), reunion_of_core_inact_bitmask, (N_int,2)]
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implicit none
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BEGIN_DOC
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! Reunion of the core and inactive and virtual bitmasks
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@ -462,10 +453,24 @@ END_PROVIDER
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reunion_of_core_inact_bitmask(i,1) = ior(core_bitmask(i,1),inact_bitmask(i,1))
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reunion_of_core_inact_bitmask(i,2) = ior(core_bitmask(i,2),inact_bitmask(i,2))
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enddo
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [integer(bit_kind), reunion_of_core_inact_act_bitmask, (N_int,2)]
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BEGIN_PROVIDER [integer(bit_kind), reunion_of_inact_act_bitmask, (N_int,2)]
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implicit none
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BEGIN_DOC
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! Reunion of the inactive and active bitmasks
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END_DOC
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integer :: i,j
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do i = 1, N_int
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reunion_of_inact_act_bitmask(i,1) = ior(inact_bitmask(i,1),act_bitmask(i,1))
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reunion_of_inact_act_bitmask(i,2) = ior(inact_bitmask(i,2),act_bitmask(i,2))
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [integer(bit_kind), reunion_of_core_inact_act_bitmask, (N_int,2)]
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implicit none
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BEGIN_DOC
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! Reunion of the core, inactive and active bitmasks
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@ -476,10 +481,10 @@ END_PROVIDER
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reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),act_bitmask(i,1))
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reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),act_bitmask(i,2))
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enddo
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask, (N_int,2)]
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BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask, (N_int,2)]
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implicit none
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BEGIN_DOC
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! Reunion of the inactive, active and virtual bitmasks
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@ -489,7 +494,7 @@ END_PROVIDER
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reunion_of_bitmask(i,1) = ior(ior(cas_bitmask(i,1,1),inact_bitmask(i,1)),virt_bitmask(i,1))
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reunion_of_bitmask(i,2) = ior(ior(cas_bitmask(i,2,1),inact_bitmask(i,2)),virt_bitmask(i,2))
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enddo
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), inact_virt_bitmask, (N_int,2)]
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@ -505,7 +510,7 @@ END_PROVIDER
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core_inact_virt_bitmask(i,1) = ior(core_bitmask(i,1),inact_virt_bitmask(i,1))
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core_inact_virt_bitmask(i,2) = ior(core_bitmask(i,2),inact_virt_bitmask(i,2))
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enddo
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ integer, i_bitmask_gen ]
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implicit none
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@ -516,7 +521,7 @@ BEGIN_PROVIDER [ integer, i_bitmask_gen ]
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), unpaired_alpha_electrons, (N_int)]
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BEGIN_PROVIDER [ integer(bit_kind), unpaired_alpha_electrons, (N_int)]
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implicit none
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BEGIN_DOC
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! Bitmask reprenting the unpaired alpha electrons in the HF_bitmask
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@ -526,19 +531,19 @@ END_PROVIDER
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do i = 1, N_int
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unpaired_alpha_electrons(i) = xor(HF_bitmask(i,1),HF_bitmask(i,2))
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enddo
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [integer(bit_kind), closed_shell_ref_bitmask, (N_int,2)]
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BEGIN_PROVIDER [integer(bit_kind), closed_shell_ref_bitmask, (N_int,2)]
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implicit none
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||||
integer :: i,j
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do i = 1, N_int
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closed_shell_ref_bitmask(i,1) = ior(ref_bitmask(i,1),cas_bitmask(i,1,1))
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closed_shell_ref_bitmask(i,2) = ior(ref_bitmask(i,2),cas_bitmask(i,2,1))
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enddo
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END_PROVIDER
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END_PROVIDER
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||||
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BEGIN_PROVIDER [ integer(bit_kind), reunion_of_cas_inact_bitmask, (N_int,2)]
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BEGIN_PROVIDER [ integer(bit_kind), reunion_of_cas_inact_bitmask, (N_int,2)]
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implicit none
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BEGIN_DOC
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! Reunion of the inactive, active and virtual bitmasks
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@ -548,21 +553,5 @@ END_PROVIDER
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reunion_of_cas_inact_bitmask(i,1) = ior(act_bitmask(i,1),inact_bitmask(i,1))
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reunion_of_cas_inact_bitmask(i,2) = ior(act_bitmask(i,2),inact_bitmask(i,2))
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [integer, n_core_orb_allocate]
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implicit none
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n_core_orb_allocate = max(n_core_orb,1)
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END_PROVIDER
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BEGIN_PROVIDER [integer, n_inact_orb_allocate]
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implicit none
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n_inact_orb_allocate = max(n_inact_orb,1)
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END_PROVIDER
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BEGIN_PROVIDER [integer, n_virt_orb_allocate]
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implicit none
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n_virt_orb_allocate = max(n_virt_orb,1)
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END_PROVIDER
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END_PROVIDER
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|
@ -1,250 +1,366 @@
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use bitmasks
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BEGIN_PROVIDER [ integer, n_core_orb]
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&BEGIN_PROVIDER [ integer, n_inact_orb ]
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&BEGIN_PROVIDER [ integer, n_act_orb]
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&BEGIN_PROVIDER [ integer, n_virt_orb ]
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&BEGIN_PROVIDER [ integer, n_del_orb ]
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BEGIN_PROVIDER [ integer, n_core_orb]
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implicit none
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BEGIN_DOC
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! inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
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! in post CAS methods
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! n_inact_orb : Number of inactive orbitals
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! virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
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! in post CAS methods
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! n_virt_orb : Number of virtual orbitals
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! list_inact : List of the inactive orbitals which are supposed to be doubly excited
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! in post CAS methods
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! list_virt : List of vritual orbitals which are supposed to be recieve electrons
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! in post CAS methods
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! list_inact_reverse : reverse list of inactive orbitals
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! list_inact_reverse(i) = 0 ::> not an inactive
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! list_inact_reverse(i) = k ::> IS the kth inactive
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! list_virt_reverse : reverse list of virtual orbitals
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! list_virt_reverse(i) = 0 ::> not an virtual
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! list_virt_reverse(i) = k ::> IS the kth virtual
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! list_act(i) = index of the ith active orbital
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!
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! list_act_reverse : reverse list of active orbitals
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! list_act_reverse(i) = 0 ::> not an active
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! list_act_reverse(i) = k ::> IS the kth active orbital
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! Number of core MOs
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END_DOC
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logical :: exists
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integer :: j,i
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integer :: i
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||||
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n_core_orb = 0
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n_inact_orb = 0
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n_act_orb = 0
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n_virt_orb = 0
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n_del_orb = 0
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do i = 1, mo_num
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if(mo_class(i) == 'Core')then
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n_core_orb += 1
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else if (mo_class(i) == 'Inactive')then
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endif
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enddo
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call write_int(6,n_core_orb, 'Number of core MOs')
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||||
END_PROVIDER
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||||
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||||
BEGIN_PROVIDER [ integer, n_inact_orb ]
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implicit none
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BEGIN_DOC
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! Number of inactive MOs
|
||||
END_DOC
|
||||
integer :: i
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||||
|
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n_inact_orb = 0
|
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do i = 1, mo_num
|
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if (mo_class(i) == 'Inactive')then
|
||||
n_inact_orb += 1
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||||
else if (mo_class(i) == 'Active')then
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||||
endif
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enddo
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call write_int(6,n_inact_orb,'Number of inactive MOs')
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||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, n_act_orb]
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||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of active MOs
|
||||
END_DOC
|
||||
integer :: i
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||||
|
||||
n_act_orb = 0
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do i = 1, mo_num
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if (mo_class(i) == 'Active')then
|
||||
n_act_orb += 1
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||||
else if (mo_class(i) == 'Virtual')then
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endif
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||||
enddo
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||||
|
||||
call write_int(6,n_act_orb, 'Number of active MOs')
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||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, n_virt_orb ]
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implicit none
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||||
BEGIN_DOC
|
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! 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
|
||||
else if (mo_class(i) == 'Deleted')then
|
||||
endif
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||||
enddo
|
||||
|
||||
call write_int(6,n_virt_orb, 'Number of virtual MOs')
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||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, n_del_orb ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of deleted MOs
|
||||
END_DOC
|
||||
integer :: i
|
||||
|
||||
n_del_orb = 0
|
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do i = 1, mo_num
|
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if (mo_class(i) == 'Deleted')then
|
||||
n_del_orb += 1
|
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endif
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||||
enddo
|
||||
|
||||
|
||||
call write_int(6,n_core_orb, 'Number of core MOs')
|
||||
call write_int(6,n_inact_orb,'Number of inactive MOs')
|
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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) ]
|
||||
|
||||
BEGIN_PROVIDER [ integer, n_core_inact_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
|
||||
! n_core + n_inact
|
||||
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
|
||||
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
|
||||
|
||||
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_inact_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, 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
|
||||
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
|
||||
|
||||
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, 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
|
||||
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
|
||||
|
||||
|
||||
|
||||
|
||||
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
|
||||
|
||||
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_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)
|
||||
|
||||
|
||||
|
||||
|
||||
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
|
||||
|
||||
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)
|
||||
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
|
||||
do i = 1, n_core_inact_act_orb
|
||||
list_core_inact_act_reverse(occ_inact(i)) = i
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
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
|
||||
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
|
||||
END_PROVIDER
|
||||
|
||||
|
@ -1,39 +1,26 @@
|
||||
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_orb+n_act_orb,n_core_inact_orb+n_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
|
||||
|
||||
do i=1,n_core_orb
|
||||
do i=1,n_core_inact_orb
|
||||
ii=list_core(i)
|
||||
do j=i,n_core_orb
|
||||
do j=i,n_core_inact_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
|
||||
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
|
||||
|
||||
@ -41,17 +28,12 @@
|
||||
! (ij|pq)
|
||||
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
|
||||
|
||||
@ -59,7 +41,7 @@ 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
|
||||
@ -73,9 +55,9 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_orb+n_act_orb,n_core_orb+n_a
|
||||
|
||||
bielec_PxxQ = 0.d0
|
||||
|
||||
do i=1,n_core_orb
|
||||
do i=1,n_core_inact_orb
|
||||
ii=list_core(i)
|
||||
do j=i,n_core_orb
|
||||
do j=i,n_core_inact_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
|
||||
@ -87,7 +69,7 @@ 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
|
||||
j3=j+n_core_inact_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
|
||||
@ -102,10 +84,10 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_orb+n_act_orb,n_core_orb+n_a
|
||||
! (ip|qj)
|
||||
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
|
||||
j3=j+n_core_inact_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
|
||||
|
Loading…
Reference in New Issue
Block a user