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Merge branch 'casscf' into dev-lct

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This commit is contained in:
Emmanuel Giner 2019-07-04 14:28:34 +02:00
commit a599079240
13 changed files with 1198 additions and 973 deletions
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2
INSTALL.rst
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@ -143,7 +143,7 @@ IRPF90
to Parameters (IRP) method. to Parameters (IRP) method.
* Download the latest version of IRPF90 * Download the latest version of IRPF90
here : `<https://github.com/scemama/irpf90/releases/latest>`_ and move here : `<https://gitlab.com/scemama/irpf90/-/archive/v1.7.2/irpf90-v1.7.2.tar.gz>`_ and move
the downloaded archive in the :file:`${QP_ROOT}/external` directory the downloaded archive in the :file:`${QP_ROOT}/external` directory
* Extract the archive and go into the :file:`irpf90-*` directory to run * Extract the archive and go into the :file:`irpf90-*` directory to run

6
configure vendored
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@ -297,12 +297,13 @@ EOF
${QP_ROOT}/bin ${QP_ROOT}/bin
EOF EOF
rm ${QP_ROOT}/external/opam_installer.sh rm ${QP_ROOT}/external/opam_installer.sh
source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
${QP_ROOT}/bin/opam init --verbose --yes ${QP_ROOT}/bin/opam init --verbose --yes --comp=4.07.1 --disable-sandboxing
eval $(${QP_ROOT}/bin/opam env) eval $(${QP_ROOT}/bin/opam env)
opam install -y ${OCAML_PACKAGES} || exit 1 opam install -y ${OCAML_PACKAGES} || exit 1
@ -310,13 +311,14 @@ EOF
# Conventional commands # Conventional commands
execute << EOF execute << EOF
chmod +x "\${QP_ROOT}"/external/opam_installer.sh chmod +x "\${QP_ROOT}"/external/opam_installer.sh
"\${QP_ROOT}"/external/opam_installer.sh --no-backup
rm --force \${QP_ROOT}/bin/opam rm --force \${QP_ROOT}/bin/opam
export OPAMROOT=\${OPAMROOT:-\${QP_ROOT}/external/opam} export OPAMROOT=\${OPAMROOT:-\${QP_ROOT}/external/opam}
echo \${QP_ROOT}/bin \ echo \${QP_ROOT}/bin \
| sh \${QP_ROOT}/external/opam_installer.sh | sh \${QP_ROOT}/external/opam_installer.sh
rm \${QP_ROOT}/external/opam_installer.sh rm \${QP_ROOT}/external/opam_installer.sh
source \${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true source \${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
\${QP_ROOT}/bin/opam init --verbose --yes \${QP_ROOT}/bin/opam init --verbose --yes --comp=4.07.1 --disable-sandboxing
eval \$(\${QP_ROOT}/bin/opam env) eval \$(\${QP_ROOT}/bin/opam env)
opam install -y \${OCAML_PACKAGES} || exit 1 opam install -y \${OCAML_PACKAGES} || exit 1
EOF EOF

69
src/bitmask/bitmasks.irp.f
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@ -92,7 +92,7 @@ END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), ref_bitmask, (N_int,2)] BEGIN_PROVIDER [ integer(bit_kind), ref_bitmask, (N_int,2)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask ! Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
END_DOC END_DOC
ref_bitmask = HF_bitmask ref_bitmask = HF_bitmask
END_PROVIDER END_PROVIDER
@ -292,7 +292,7 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_
logical :: exists logical :: exists
PROVIDE ezfio_filename full_ijkl_bitmask N_generators_bitmask PROVIDE ezfio_filename full_ijkl_bitmask N_generators_bitmask
if (mpi_master) then if (mpi_master) then
call ezfio_has_bitmasks_generators(exists) call ezfio_has_bitmasks_generators(exists)
if (exists) then if (exists) then
call ezfio_get_bitmasks_generators(generators_bitmask) call ezfio_get_bitmasks_generators(generators_bitmask)
@ -443,16 +443,7 @@ BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer, n_core_inact_orb ] BEGIN_PROVIDER [ integer(bit_kind), reunion_of_core_inact_bitmask, (N_int,2)]
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 implicit none
BEGIN_DOC BEGIN_DOC
! Reunion of the core and inactive and virtual bitmasks ! Reunion of the core and inactive and virtual bitmasks
@ -462,10 +453,24 @@ END_PROVIDER
reunion_of_core_inact_bitmask(i,1) = ior(core_bitmask(i,1),inact_bitmask(i,1)) 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)) reunion_of_core_inact_bitmask(i,2) = ior(core_bitmask(i,2),inact_bitmask(i,2))
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [integer(bit_kind), reunion_of_core_inact_act_bitmask, (N_int,2)] 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_core_inact_act_bitmask, (N_int,2)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Reunion of the core, inactive and active bitmasks ! Reunion of the core, inactive and active bitmasks
@ -476,10 +481,10 @@ END_PROVIDER
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,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)) reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),act_bitmask(i,2))
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask, (N_int,2)] BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask, (N_int,2)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Reunion of the inactive, active and virtual bitmasks ! Reunion of the inactive, active and virtual bitmasks
@ -489,7 +494,7 @@ END_PROVIDER
reunion_of_bitmask(i,1) = ior(ior(cas_bitmask(i,1,1),inact_bitmask(i,1)),virt_bitmask(i,1)) 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)) reunion_of_bitmask(i,2) = ior(ior(cas_bitmask(i,2,1),inact_bitmask(i,2)),virt_bitmask(i,2))
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), inact_virt_bitmask, (N_int,2)] BEGIN_PROVIDER [ integer(bit_kind), inact_virt_bitmask, (N_int,2)]
@ -505,7 +510,7 @@ END_PROVIDER
core_inact_virt_bitmask(i,1) = ior(core_bitmask(i,1),inact_virt_bitmask(i,1)) 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)) core_inact_virt_bitmask(i,2) = ior(core_bitmask(i,2),inact_virt_bitmask(i,2))
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer, i_bitmask_gen ] BEGIN_PROVIDER [ integer, i_bitmask_gen ]
implicit none implicit none
@ -516,7 +521,7 @@ BEGIN_PROVIDER [ integer, i_bitmask_gen ]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), unpaired_alpha_electrons, (N_int)] BEGIN_PROVIDER [ integer(bit_kind), unpaired_alpha_electrons, (N_int)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Bitmask reprenting the unpaired alpha electrons in the HF_bitmask ! Bitmask reprenting the unpaired alpha electrons in the HF_bitmask
@ -526,19 +531,19 @@ END_PROVIDER
do i = 1, N_int do i = 1, N_int
unpaired_alpha_electrons(i) = xor(HF_bitmask(i,1),HF_bitmask(i,2)) unpaired_alpha_electrons(i) = xor(HF_bitmask(i,1),HF_bitmask(i,2))
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [integer(bit_kind), closed_shell_ref_bitmask, (N_int,2)] BEGIN_PROVIDER [integer(bit_kind), closed_shell_ref_bitmask, (N_int,2)]
implicit none implicit none
integer :: i,j integer :: i,j
do i = 1, N_int 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,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)) closed_shell_ref_bitmask(i,2) = ior(ref_bitmask(i,2),cas_bitmask(i,2,1))
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_cas_inact_bitmask, (N_int,2)] BEGIN_PROVIDER [ integer(bit_kind), reunion_of_cas_inact_bitmask, (N_int,2)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Reunion of the inactive, active and virtual bitmasks ! Reunion of the inactive, active and virtual bitmasks
@ -548,21 +553,5 @@ END_PROVIDER
reunion_of_cas_inact_bitmask(i,1) = ior(act_bitmask(i,1),inact_bitmask(i,1)) 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)) reunion_of_cas_inact_bitmask(i,2) = ior(act_bitmask(i,2),inact_bitmask(i,2))
enddo enddo
END_PROVIDER 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

544
src/bitmask/core_inact_act_virt.irp.f
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@ -1,250 +1,382 @@
use bitmasks use bitmasks
BEGIN_PROVIDER [ integer, n_core_orb]
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 implicit none
BEGIN_DOC BEGIN_DOC
! inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited ! Number of core MOs
! 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 END_DOC
logical :: exists integer :: i
integer :: j,i
n_core_orb = 0 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 do i = 1, mo_num
if(mo_class(i) == 'Core')then if(mo_class(i) == 'Core')then
n_core_orb += 1 n_core_orb += 1
else if (mo_class(i) == 'Inactive')then endif
enddo
call write_int(6,n_core_orb, 'Number of core MOs')
END_PROVIDER
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 n_inact_orb += 1
else if (mo_class(i) == 'Active')then endif
enddo
call write_int(6,n_inact_orb,'Number of inactive MOs')
END_PROVIDER
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 n_act_orb += 1
else if (mo_class(i) == 'Virtual')then 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 n_virt_orb += 1
else if (mo_class(i) == 'Deleted')then 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 n_del_orb += 1
endif endif
enddo enddo
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') 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 END_PROVIDER
BEGIN_PROVIDER [ integer, list_inact, (dim_list_inact_orb)]
&BEGIN_PROVIDER [ integer, list_virt, (dim_list_virt_orb)] BEGIN_PROVIDER [ integer, n_core_inact_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 implicit none
BEGIN_DOC BEGIN_DOC
! inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited ! n_core + n_inact
! 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 END_DOC
logical :: exists integer :: i
integer :: j,i n_core_inact_orb = 0
integer :: n_core_orb_tmp, n_inact_orb_tmp, n_act_orb_tmp, n_virt_orb_tmp,n_del_orb_tmp do i = 1, N_int
integer :: list_core_tmp(N_int*bit_kind_size) n_core_inact_orb += popcnt(reunion_of_core_inact_bitmask(i,1))
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 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 END_PROVIDER
BEGIN_PROVIDER [integer, n_inact_act_orb ] BEGIN_PROVIDER [integer, n_inact_act_orb ]
implicit none implicit none
BEGIN_DOC
! n_inact + n_act
END_DOC
n_inact_act_orb = (n_inact_orb+n_act_orb) n_inact_act_orb = (n_inact_orb+n_act_orb)
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [integer, list_inact_act, (n_inact_act_orb)] BEGIN_PROVIDER [integer, dim_list_core_orb]
integer :: i,itmp implicit none
itmp = 0 BEGIN_DOC
do i = 1, n_inact_orb ! dimensions for the allocation of list_core.
itmp += 1 ! it is at least 1
list_inact_act(itmp) = list_inact(i) END_DOC
enddo dim_list_core_orb = max(n_core_orb,1)
do i = 1, n_act_orb END_PROVIDER
itmp += 1
list_inact_act(itmp) = list_act(i) BEGIN_PROVIDER [integer, dim_list_inact_orb]
enddo 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 END_PROVIDER
BEGIN_PROVIDER [integer, n_core_inact_act_orb ] BEGIN_PROVIDER [integer, n_core_inact_act_orb ]
implicit none 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) 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 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
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)
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 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 enddo
print *, 'Inactive MOs:'
print *, list_inact(1:n_inact_orb)
END_PROVIDER 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

126
src/casscf/bielec.irp.f
View File

@ -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 BEGIN_DOC
! bielec_PQxx : integral (pq|xx) with p,q arbitrary, x core or active ! bielec_PQxx : integral (pq|xx) with p,q arbitrary, x core or active
! indices are unshifted orbital numbers ! indices are unshifted orbital numbers
END_DOC END_DOC
implicit none implicit none
integer :: i,j,ii,jj,p,q,i3,j3,t3,v3 integer :: i,j,ii,jj,p,q,i3,j3,t3,v3
double precision, allocatable :: integrals_array(:,:)
real*8 :: mo_two_e_integral 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 !$OMP PARALLEL DEFAULT(NONE) &
!$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)
do i=1,n_core_orb !$OMP DO
ii=list_core(i) do i=1,n_core_inact_orb
do j=i,n_core_orb ii=list_core_inact(i)
jj=list_core(j) do j=i,n_core_inact_orb
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,integrals_array,mo_integrals_map) jj=list_core_inact(j)
do p=1,mo_num call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i,j),mo_integrals_map)
do q=1,mo_num bielec_PQxx(:,:,j,i)=bielec_PQxx(:,:,i,j)
bielec_PQxx(p,q,i,j)=integrals_array(p,q)
bielec_PQxx(p,q,j,i)=integrals_array(p,q)
end do
end do
end do end do
do j=1,n_act_orb do j=1,n_act_orb
jj=list_act(j) jj=list_act(j)
j3=j+n_core_orb j3=j+n_core_inact_orb
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,integrals_array,mo_integrals_map) call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i,j3),mo_integrals_map)
do p=1,mo_num bielec_PQxx(:,:,j3,i)=bielec_PQxx(:,:,i,j3)
do q=1,mo_num
bielec_PQxx(p,q,i,j3)=integrals_array(p,q)
bielec_PQxx(p,q,j3,i)=integrals_array(p,q)
end do
end do
end do end do
end do end do
!$OMP END DO
! (ij|pq) !$OMP DO
do i=1,n_act_orb do i=1,n_act_orb
ii=list_act(i) ii=list_act(i)
i3=i+n_core_orb i3=i+n_core_inact_orb
do j=i,n_act_orb do j=i,n_act_orb
jj=list_act(j) jj=list_act(j)
j3=j+n_core_orb j3=j+n_core_inact_orb
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,integrals_array,mo_integrals_map) call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i3,j3),mo_integrals_map)
do p=1,mo_num bielec_PQxx(:,:,j3,i3)=bielec_PQxx(:,:,i3,j3)
do q=1,mo_num
bielec_PQxx(p,q,i3,j3)=integrals_array(p,q)
bielec_PQxx(p,q,j3,i3)=integrals_array(p,q)
end do
end do
end do end do
end do end do
!$OMP END DO
!$OMP END PARALLEL
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_orb+n_act_orb,n_core_orb+n_act_orb, mo_num)] BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_orb+n_act_orb,n_core_inact_orb+n_act_orb, mo_num)]
BEGIN_DOC BEGIN_DOC
! bielec_PxxQ : integral (px|xq) with p,q arbitrary, x core or active ! bielec_PxxQ : integral (px|xq) with p,q arbitrary, x core or active
! indices are unshifted orbital numbers ! indices are unshifted orbital numbers
@ -69,17 +62,24 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_orb+n_act_orb,n_core_orb+n_a
double precision, allocatable :: integrals_array(:,:) double precision, allocatable :: integrals_array(:,:)
real*8 :: mo_two_e_integral real*8 :: mo_two_e_integral
allocate(integrals_array(mo_num,mo_num)) PROVIDE mo_two_e_integrals_in_map
bielec_PxxQ = 0.d0 bielec_PxxQ = 0.d0
do i=1,n_core_orb !$OMP PARALLEL DEFAULT(NONE) &
ii=list_core(i) !$OMP PRIVATE(i,ii,j,jj,i3,j3,integrals_array) &
do j=i,n_core_orb !$OMP SHARED(n_core_inact_orb,list_core_inact,mo_num,bielec_PxxQ, &
jj=list_core(j) !$OMP n_act_orb,mo_integrals_map,list_act)
call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array,mo_integrals_map)
do p=1,mo_num allocate(integrals_array(mo_num,mo_num))
!$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 q=1,mo_num
do p=1,mo_num
bielec_PxxQ(p,i,j,q)=integrals_array(p,q) bielec_PxxQ(p,i,j,q)=integrals_array(p,q)
bielec_PxxQ(p,j,i,q)=integrals_array(q,p) bielec_PxxQ(p,j,i,q)=integrals_array(q,p)
end do 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 end do
do j=1,n_act_orb do j=1,n_act_orb
jj=list_act(j) 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) 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 do q=1,mo_num
do p=1,mo_num
bielec_PxxQ(p,i,j3,q)=integrals_array(p,q) bielec_PxxQ(p,i,j3,q)=integrals_array(p,q)
bielec_PxxQ(p,j3,i,q)=integrals_array(q,p) bielec_PxxQ(p,j3,i,q)=integrals_array(q,p)
end do end do
end do end do
end do end do
end do end do
!$OMP END DO
! (ip|qj) ! (ip|qj)
!$OMP DO
do i=1,n_act_orb do i=1,n_act_orb
ii=list_act(i) ii=list_act(i)
i3=i+n_core_orb i3=i+n_core_inact_orb
do j=i,n_act_orb do j=i,n_act_orb
jj=list_act(j) 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) 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 do q=1,mo_num
do p=1,mo_num
bielec_PxxQ(p,i3,j3,q)=integrals_array(p,q) bielec_PxxQ(p,i3,j3,q)=integrals_array(p,q)
bielec_PxxQ(p,j3,i3,q)=integrals_array(q,p) bielec_PxxQ(p,j3,i3,q)=integrals_array(q,p)
end do end do
end do end do
end do end do
end do end do
!$OMP END DO
deallocate(integrals_array)
!$OMP END PARALLEL
END_PROVIDER END_PROVIDER
@ -125,24 +132,25 @@ BEGIN_PROVIDER [real*8, bielecCI, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
END_DOC END_DOC
implicit none implicit none
integer :: i,j,k,p,t,u,v integer :: i,j,k,p,t,u,v
double precision, allocatable :: integrals_array(:) double precision, external :: mo_two_e_integral
real*8 :: mo_two_e_integral PROVIDE mo_two_e_integrals_in_map
allocate(integrals_array(mo_num)) !$OMP PARALLEL DO DEFAULT(NONE) &
!$OMP PRIVATE(i,j,k,p,t,u,v) &
do i=1,n_act_orb !$OMP SHARED(mo_num,n_act_orb,list_act,bielecCI)
t=list_act(i) do p=1,mo_num
do j=1,n_act_orb do j=1,n_act_orb
u=list_act(j) u=list_act(j)
do k=1,n_act_orb do k=1,n_act_orb
v=list_act(k) v=list_act(k)
! (tu|vp) do i=1,n_act_orb
call get_mo_two_e_integrals(t,u,v,mo_num,integrals_array,mo_integrals_map) t=list_act(i)
do p=1,mo_num bielecCI(i,k,j,p) = mo_two_e_integral(t,u,v,p)
bielecCI(i,k,j,p)=integrals_array(p)
end do end do
end do end do
end do end do
end do end do
!$OMP END PARALLEL DO
END_PROVIDER END_PROVIDER

455
src/casscf/bielec_natorb.irp.f
View File

@ -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 BEGIN_DOC
! integral (pq|xx) in the basis of natural MOs ! integral (pq|xx) in the basis of natural MOs
! indices are unshifted orbital numbers ! indices are unshifted orbital numbers
END_DOC END_DOC
implicit none implicit none
integer :: i,j,k,l,t,u,p,q,pp 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(:,:,:,:)
!$OMP PARALLEL DEFAULT(NONE) &
!$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))
!$OMP DO
do l=1,n_core_inact_act_orb
bielec_PQxx_no(:,:,:,l) = bielec_PQxx(:,:,:,l)
do k=1,n_core_inact_act_orb
do j=1,mo_num
do p=1,n_act_orb
f(p,j,k)=bielec_PQxx_no(list_act(p),j,k,l)
end do
end do
end do
call dgemm('T','N',n_act_orb,mo_num*n_core_inact_act_orb,n_act_orb,1.d0, &
natorbsCI, size(natorbsCI,1), &
f, n_act_orb, &
0.d0, &
d, n_act_orb)
do k=1,n_core_inact_act_orb
do j=1,mo_num
do p=1,n_act_orb
pp=n_act_orb-p+1
bielec_PQxx_no(list_act(p),j,k,l)=d(pp,j,k)
end do
end do
do j=1,mo_num do j=1,mo_num
do k=1,n_core_orb+n_act_orb
do l=1,n_core_orb+n_act_orb
do p=1,n_act_orb do p=1,n_act_orb
d(p)=0.D0 f(p,j,k)=bielec_PQxx_no(j,list_act(p),k,l)
end do end do
end do
end do
call dgemm('T','N',n_act_orb,mo_num*n_core_inact_act_orb,n_act_orb,1.d0, &
natorbsCI, n_act_orb, &
f, n_act_orb, &
0.d0, &
d, n_act_orb)
do k=1,n_core_inact_act_orb
do p=1,n_act_orb do p=1,n_act_orb
pp=n_act_orb-p+1 pp=n_act_orb-p+1
do q=1,n_act_orb
d(pp)+=bielec_PQxx_no(list_act(q),j,k,l)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
bielec_PQxx_no(list_act(p),j,k,l)=d(p)
end do
end do
end do
end do
! 2nd quarter
do j=1,mo_num do j=1,mo_num
do k=1,n_core_orb+n_act_orb bielec_PQxx_no(j,list_act(p),k,l)=d(pp,j,k)
do l=1,n_core_orb+n_act_orb end do
end do
end do
end do
!$OMP END DO NOWAIT
deallocate (f,d)
allocate (f(mo_num,mo_num,n_act_orb),d(mo_num,mo_num,n_act_orb))
!$OMP DO
do l=1,n_core_inact_act_orb
do p=1,n_act_orb do p=1,n_act_orb
d(p)=0.D0
end do
do p=1,n_act_orb
pp=n_act_orb-p+1
do q=1,n_act_orb
d(pp)+=bielec_PQxx_no(j,list_act(q),k,l)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
bielec_PQxx_no(j,list_act(p),k,l)=d(p)
end do
end do
end do
end do
! 3rd quarter
do j=1,mo_num
do k=1,mo_num do k=1,mo_num
do l=1,n_core_orb+n_act_orb
do p=1,n_act_orb
d(p)=0.D0
end do
do p=1,n_act_orb
pp=n_act_orb-p+1
do q=1,n_act_orb
d(pp)+=bielec_PQxx_no(j,k,n_core_orb+q,l)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
bielec_PQxx_no(j,k,n_core_orb+p,l)=d(p)
end do
end do
end do
end do
! 4th quarter
do j=1,mo_num do j=1,mo_num
do k=1,mo_num f(j,k,p) = bielec_PQxx_no(j,k,n_core_inact_orb+p,l)
do l=1,n_core_orb+n_act_orb
do p=1,n_act_orb
d(p)=0.D0
end do end do
end do
end do
call dgemm('N','N',mo_num*mo_num,n_act_orb,n_act_orb,1.d0, &
f, mo_num*mo_num, &
natorbsCI, n_act_orb, &
0.d0, &
d, mo_num*mo_num)
do p=1,n_act_orb do p=1,n_act_orb
pp=n_act_orb-p+1 pp=n_act_orb-p+1
do q=1,n_act_orb do k=1,mo_num
d(pp)+=bielec_PQxx_no(j,k,l,n_core_orb+q)*natorbsCI(q,p) do j=1,mo_num
bielec_PQxx_no(j,k,n_core_inact_orb+p,l)=d(j,k,pp)
end do end do
end do end do
end do
end do
!$OMP END DO NOWAIT
!$OMP BARRIER
!$OMP DO
do l=1,n_core_inact_act_orb
do p=1,n_act_orb do p=1,n_act_orb
bielec_PQxx_no(j,k,l,n_core_orb+p)=d(p) 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
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
end do end do
end do end do
!$OMP END DO
deallocate (f,d)
!$OMP END PARALLEL
END_PROVIDER 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 BEGIN_DOC
! integral (px|xq) in the basis of natural MOs ! integral (px|xq) in the basis of natural MOs
! indices are unshifted orbital numbers ! indices are unshifted orbital numbers
END_DOC END_DOC
implicit none implicit none
integer :: i,j,k,l,t,u,p,q,pp 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))
!$OMP DO
do j=1,mo_num do j=1,mo_num
do k=1,n_core_orb+n_act_orb bielec_PxxQ_no(:,:,:,j) = bielec_PxxQ(:,:,:,j)
do l=1,n_core_orb+n_act_orb do l=1,n_core_inact_act_orb
do k=1,n_core_inact_act_orb
do p=1,n_act_orb do p=1,n_act_orb
d(p)=0.D0 f(p,k,l) = bielec_PxxQ_no(list_act(p),k,l,j)
end do end do
end do
end do
call dgemm('T','N',n_act_orb,n_core_inact_act_orb**2,n_act_orb,1.d0, &
natorbsCI, size(natorbsCI,1), &
f, n_act_orb, &
0.d0, &
d, n_act_orb)
do l=1,n_core_inact_act_orb
do k=1,n_core_inact_act_orb
do p=1,n_act_orb do p=1,n_act_orb
pp=n_act_orb-p+1 pp=n_act_orb-p+1
do q=1,n_act_orb bielec_PxxQ_no(list_act(p),k,l,j)=d(pp,k,l)
d(pp)+=bielec_PxxQ_no(list_act(q),k,l,j)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
bielec_PxxQ_no(list_act(p),k,l,j)=d(p)
end do end do
end do end do
end do end do
end do end do
! 2nd quarter !$OMP END DO NOWAIT
do j=1,mo_num
do k=1,n_core_orb+n_act_orb deallocate (f,d)
do l=1,n_core_orb+n_act_orb
do p=1,n_act_orb allocate (f(n_act_orb,mo_num,n_core_inact_act_orb), &
d(p)=0.D0 d(n_act_orb,mo_num,n_core_inact_act_orb))
end do
do p=1,n_act_orb !$OMP DO
pp=n_act_orb-p+1
do q=1,n_act_orb
d(pp)+=bielec_PxxQ_no(j,k,l,list_act(q))*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
bielec_PxxQ_no(j,k,l,list_act(p))=d(p)
end do
end do
end do
end do
! 3rd quarter
do j=1,mo_num
do k=1,mo_num do k=1,mo_num
do l=1,n_core_orb+n_act_orb do l=1,n_core_inact_act_orb
do p=1,n_act_orb
d(p)=0.D0
end do
do p=1,n_act_orb
pp=n_act_orb-p+1
do q=1,n_act_orb
d(pp)+=bielec_PxxQ_no(j,n_core_orb+q,l,k)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
bielec_PxxQ_no(j,n_core_orb+p,l,k)=d(p)
end do
end do
end do
end do
! 4th quarter
do j=1,mo_num do j=1,mo_num
do k=1,mo_num
do l=1,n_core_orb+n_act_orb
do p=1,n_act_orb do p=1,n_act_orb
d(p)=0.D0 f(p,j,l) = bielec_PxxQ_no(j,n_core_inact_orb+p,l,k)
end do end do
end do
end do
call dgemm('T','N',n_act_orb,mo_num*n_core_inact_act_orb,n_act_orb,1.d0, &
natorbsCI, size(natorbsCI,1), &
f, n_act_orb, &
0.d0, &
d, n_act_orb)
do l=1,n_core_inact_act_orb
do j=1,mo_num
do p=1,n_act_orb do p=1,n_act_orb
pp=n_act_orb-p+1 pp=n_act_orb-p+1
do q=1,n_act_orb bielec_PxxQ_no(j,n_core_inact_orb+p,l,k)=d(pp,j,l)
d(pp)+=bielec_PxxQ_no(j,l,n_core_orb+q,k)*natorbsCI(q,p)
end do end do
end do end do
end do
end do
!$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) )
!$OMP DO
do k=1,mo_num
do p=1,n_act_orb do p=1,n_act_orb
bielec_PxxQ_no(j,l,n_core_orb+p,k)=d(p) do l=1,n_core_inact_act_orb
do j=1,mo_num
f(j,l,p) = bielec_PxxQ_no(j,l,n_core_inact_orb+p,k)
end do
end do
end do
call dgemm('N','N',mo_num*n_core_inact_act_orb,n_act_orb,n_act_orb,1.d0, &
f, mo_num*n_core_inact_act_orb, &
natorbsCI, size(natorbsCI,1), &
0.d0, &
d, mo_num*n_core_inact_act_orb)
do p=1,n_act_orb
pp=n_act_orb-p+1
do l=1,n_core_inact_act_orb
do j=1,mo_num
bielec_PxxQ_no(j,l,n_core_inact_orb+p,k)=d(j,l,pp)
end do end do
end do end do
end do end do
end do end do
!$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
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 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 END_DOC
implicit none implicit none
integer :: i,j,k,l,t,u,p,q,pp 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)
allocate (f(n_act_orb,n_act_orb,mo_num), &
d(n_act_orb,n_act_orb,mo_num))
!$OMP DO
do l=1,mo_num
bielecCI_no(:,:,:,l) = bielecCI(:,:,:,l)
do k=1,n_act_orb
do j=1,n_act_orb
do p=1,n_act_orb
f(p,j,k)=bielecCI_no(p,j,k,l)
end do
end do
end do
call dgemm('T','N',n_act_orb,n_act_orb*n_act_orb,n_act_orb,1.d0, &
natorbsCI, size(natorbsCI,1), &
f, n_act_orb, &
0.d0, &
d, n_act_orb)
do k=1,n_act_orb
do j=1,n_act_orb
do p=1,n_act_orb
pp=n_act_orb-p+1
bielecCI_no(p,j,k,l)=d(pp,j,k)
end do
end do
do j=1,n_act_orb do j=1,n_act_orb
do k=1,n_act_orb
do l=1,mo_num
do p=1,n_act_orb do p=1,n_act_orb
d(p)=0.D0 f(p,j,k)=bielecCI_no(j,p,k,l)
end do end do
end do
end do
call dgemm('T','N',n_act_orb,n_act_orb*n_act_orb,n_act_orb,1.d0, &
natorbsCI, n_act_orb, &
f, n_act_orb, &
0.d0, &
d, n_act_orb)
do k=1,n_act_orb
do p=1,n_act_orb do p=1,n_act_orb
pp=n_act_orb-p+1 pp=n_act_orb-p+1
do q=1,n_act_orb
d(pp)+=bielecCI_no(q,j,k,l)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
bielecCI_no(p,j,k,l)=d(p)
end do
end do
end do
end do
! 2nd quarter
do j=1,n_act_orb do j=1,n_act_orb
do k=1,n_act_orb bielecCI_no(j,p,k,l)=d(pp,j,k)
do l=1,mo_num
do p=1,n_act_orb
d(p)=0.D0
end do end do
end do
end do
do p=1,n_act_orb
do k=1,n_act_orb
do j=1,n_act_orb
f(j,k,p)=bielecCI_no(j,k,p,l)
end do
end do
end do
call dgemm('N','N',n_act_orb*n_act_orb,n_act_orb,n_act_orb,1.d0, &
f, n_act_orb*n_act_orb, &
natorbsCI, n_act_orb, &
0.d0, &
d, n_act_orb*n_act_orb)
do p=1,n_act_orb do p=1,n_act_orb
pp=n_act_orb-p+1 pp=n_act_orb-p+1
do q=1,n_act_orb
d(pp)+=bielecCI_no(j,q,k,l)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
bielecCI_no(j,p,k,l)=d(p)
end do
end do
end do
end do
! 3rd quarter
do j=1,n_act_orb
do k=1,n_act_orb do k=1,n_act_orb
do l=1,mo_num
do p=1,n_act_orb
d(p)=0.D0
end do
do p=1,n_act_orb
pp=n_act_orb-p+1
do q=1,n_act_orb
d(pp)+=bielecCI_no(j,k,q,l)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
bielecCI_no(j,k,p,l)=d(p)
end do
end do
end do
end do
! 4th quarter
do j=1,n_act_orb do j=1,n_act_orb
do k=1,n_act_orb bielecCI_no(j,k,p,l)=d(j,k,pp)
end do
end do
end do
end do
!$OMP END DO
!$OMP DO
do l=1,n_act_orb do l=1,n_act_orb
do p=1,n_act_orb do p=1,n_act_orb
d(p)=0.D0 do k=1,n_act_orb
do j=1,n_act_orb
f(j,k,p)=bielecCI_no(j,k,l,list_act(p))
end do end do
end do
end do
call dgemm('N','N',n_act_orb*n_act_orb,n_act_orb,n_act_orb,1.d0, &
f, n_act_orb*n_act_orb, &
natorbsCI, n_act_orb, &
0.d0, &
d, n_act_orb*n_act_orb)
do p=1,n_act_orb do p=1,n_act_orb
pp=n_act_orb-p+1 pp=n_act_orb-p+1
do q=1,n_act_orb do k=1,n_act_orb
d(pp)+=bielecCI_no(j,k,l,list_act(q))*natorbsCI(q,p) do j=1,n_act_orb
end do bielecCI_no(j,k,l,list_act(p))=d(j,k,pp)
end do
do p=1,n_act_orb
bielecCI_no(j,k,l,list_act(p))=d(p)
end do end do
end do end do
end do end do
end do end do
!$OMP END DO
deallocate(d,f)
!$OMP END PARALLEL
END_PROVIDER END_PROVIDER

26
src/casscf/gradient.irp.f
View File

@ -5,7 +5,7 @@ BEGIN_PROVIDER [ integer, nMonoEx ]
! Number of single excitations ! Number of single excitations
END_DOC END_DOC
implicit none 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 END_PROVIDER
BEGIN_PROVIDER [integer, excit, (2,nMonoEx)] BEGIN_PROVIDER [integer, excit, (2,nMonoEx)]
@ -17,8 +17,8 @@ END_PROVIDER
implicit none implicit none
integer :: i,t,a,ii,tt,aa,indx integer :: i,t,a,ii,tt,aa,indx
indx=0 indx=0
do ii=1,n_core_orb do ii=1,n_core_inact_orb
i=list_core(ii) i=list_core_inact(ii)
do tt=1,n_act_orb do tt=1,n_act_orb
t=list_act(tt) t=list_act(tt)
indx+=1 indx+=1
@ -28,8 +28,8 @@ END_PROVIDER
end do end do
end do end do
do ii=1,n_core_orb do ii=1,n_core_inact_orb
i=list_core(ii) i=list_core_inact(ii)
do aa=1,n_virt_orb do aa=1,n_virt_orb
a=list_virt(aa) a=list_virt(aa)
indx+=1 indx+=1
@ -145,14 +145,14 @@ BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)]
real*8 :: norm_grad real*8 :: norm_grad
indx=0 indx=0
do i=1,n_core_orb do i=1,n_core_inact_orb
do t=1,n_act_orb do t=1,n_act_orb
indx+=1 indx+=1
gradvec2(indx)=gradvec_it(i,t) gradvec2(indx)=gradvec_it(i,t)
end do end do
end do end do
do i=1,n_core_orb do i=1,n_core_inact_orb
do a=1,n_virt_orb do a=1,n_virt_orb
indx+=1 indx+=1
gradvec2(indx)=gradvec_ia(i,a) gradvec2(indx)=gradvec_ia(i,a)
@ -181,7 +181,7 @@ END_PROVIDER
real*8 function gradvec_it(i,t) real*8 function gradvec_it(i,t)
BEGIN_DOC BEGIN_DOC
! the orbital gradient core -> active ! the orbital gradient core/inactive -> active
! we assume natural orbitals ! we assume natural orbitals
END_DOC END_DOC
implicit none implicit none
@ -190,16 +190,16 @@ real*8 function gradvec_it(i,t)
integer :: ii,tt,v,vv,x,y integer :: ii,tt,v,vv,x,y
integer :: x3,y3 integer :: x3,y3
ii=list_core(i) ii=list_core_inact(i)
tt=list_act(t) tt=list_act(t)
gradvec_it=2.D0*(Fipq(tt,ii)+Fapq(tt,ii)) gradvec_it=2.D0*(Fipq(tt,ii)+Fapq(tt,ii))
gradvec_it-=occnum(tt)*Fipq(ii,tt) gradvec_it-=occnum(tt)*Fipq(ii,tt)
do v=1,n_act_orb do v=1,n_act_orb
vv=list_act(v) vv=list_act(v)
do x=1,n_act_orb do x=1,n_act_orb
x3=x+n_core_orb x3=x+n_core_inact_orb
do y=1,n_act_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) gradvec_it-=2.D0*P0tuvx_no(t,v,x,y)*bielec_PQxx_no(ii,vv,x3,y3)
end do end do
end do end do
@ -209,12 +209,12 @@ end function gradvec_it
real*8 function gradvec_ia(i,a) real*8 function gradvec_ia(i,a)
BEGIN_DOC BEGIN_DOC
! the orbital gradient core -> virtual ! the orbital gradient core/inactive -> virtual
END_DOC END_DOC
implicit none implicit none
integer :: i,a,ii,aa integer :: i,a,ii,aa
ii=list_core(i) ii=list_core_inact(i)
aa=list_virt(a) aa=list_virt(a)
gradvec_ia=2.D0*(Fipq(aa,ii)+Fapq(aa,ii)) gradvec_ia=2.D0*(Fipq(aa,ii)+Fapq(aa,ii))
gradvec_ia*=2.D0 gradvec_ia*=2.D0

62
src/casscf/hessian.irp.f
View File

@ -204,10 +204,10 @@ BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)]
endif endif
indx=1 indx=1
do i=1,n_core_orb do i=1,n_core_inact_orb
do t=1,n_act_orb do t=1,n_act_orb
jndx=indx jndx=indx
do j=i,n_core_orb do j=i,n_core_inact_orb
if (i.eq.j) then if (i.eq.j) then
ustart=t ustart=t
else else
@ -219,7 +219,7 @@ BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)]
jndx+=1 jndx+=1
end do end do
end do end do
do j=1,n_core_orb do j=1,n_core_inact_orb
do a=1,n_virt_orb do a=1,n_virt_orb
hessmat2(indx,jndx)=hessmat_itja(i,t,j,a) hessmat2(indx,jndx)=hessmat_itja(i,t,j,a)
hessmat2(jndx,indx)=hessmat2(indx,jndx) hessmat2(jndx,indx)=hessmat2(indx,jndx)
@ -237,10 +237,10 @@ BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)]
end do end do
end do end do
do i=1,n_core_orb do i=1,n_core_inact_orb
do a=1,n_virt_orb do a=1,n_virt_orb
jndx=indx jndx=indx
do j=i,n_core_orb do j=i,n_core_inact_orb
if (i.eq.j) then if (i.eq.j) then
bstart=a bstart=a
else else
@ -286,7 +286,7 @@ END_PROVIDER
real*8 function hessmat_itju(i,t,j,u) real*8 function hessmat_itju(i,t,j,u)
BEGIN_DOC 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 ! i, t, j, u are list indices, the corresponding orbitals are ii,tt,jj,uu
! !
! we assume natural orbitals ! 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 integer :: i,t,j,u,ii,tt,uu,v,vv,x,xx,y,jj
real*8 :: term,t2 real*8 :: term,t2
ii=list_core(i) ii=list_core_inact(i)
tt=list_act(t) tt=list_act(t)
if (i.eq.j) then if (i.eq.j) then
if (t.eq.u) then if (t.eq.u) then
@ -343,7 +343,7 @@ real*8 function hessmat_itju(i,t,j,u)
end if end if
else else
! it/ju ! it/ju
jj=list_core(j) jj=list_core_inact(j)
uu=list_act(u) uu=list_act(u)
if (t.eq.u) then if (t.eq.u) then
term=occnum(tt)*Fipq(ii,jj) term=occnum(tt)*Fipq(ii,jj)
@ -374,16 +374,16 @@ end function hessmat_itju
real*8 function hessmat_itja(i,t,j,a) real*8 function hessmat_itja(i,t,j,a)
BEGIN_DOC BEGIN_DOC
! the orbital hessian for core->act,core->virt ! the orbital hessian for core/inactive -> active, core/inactive -> virtual
END_DOC END_DOC
implicit none implicit none
integer :: i,t,j,a,ii,tt,jj,aa,v,vv,x,y integer :: i,t,j,a,ii,tt,jj,aa,v,vv,x,y
real*8 :: term real*8 :: term
! it/ja ! it/ja
ii=list_core(i) ii=list_core_inact(i)
tt=list_act(t) tt=list_act(t)
jj=list_core(j) jj=list_core_inact(j)
aa=list_virt(a) aa=list_virt(a)
term=2.D0*(4.D0*bielec_pxxq_no(aa,j,i,tt) & 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)) -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) real*8 function hessmat_itua(i,t,u,a)
BEGIN_DOC BEGIN_DOC
! the orbital hessian for core->act,act->virt ! the orbital hessian for core/inactive -> active, active -> virtual
END_DOC END_DOC
implicit none implicit none
integer :: i,t,u,a,ii,tt,uu,aa,v,vv,x,xx,u3,t3,v3 integer :: i,t,u,a,ii,tt,uu,aa,v,vv,x,xx,u3,t3,v3
real*8 :: term real*8 :: term
ii=list_core(i) ii=list_core_inact(i)
tt=list_act(t) tt=list_act(t)
t3=t+n_core_orb t3=t+n_core_inact_orb
uu=list_act(u) uu=list_act(u)
u3=u+n_core_orb u3=u+n_core_inact_orb
aa=list_virt(a) aa=list_virt(a)
if (t.eq.u) then if (t.eq.u) then
term=-occnum(tt)*Fipq(aa,ii) 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)) +bielec_pxxq_no(aa,t3,u3,ii))
do v=1,n_act_orb do v=1,n_act_orb
vv=list_act(v) vv=list_act(v)
v3=v+n_core_orb v3=v+n_core_inact_orb
do x=1,n_act_orb do x=1,n_act_orb
integer :: x3 integer :: x3
xx=list_act(x) 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) & 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)) & +(P0tuvx_no(t,v,u,x)+P0tuvx_no(t,v,x,u)) &
*bielec_pqxx_no(aa,xx,v3,i)) *bielec_pqxx_no(aa,xx,v3,i))
@ -448,13 +448,13 @@ end function hessmat_itua
real*8 function hessmat_iajb(i,a,j,b) real*8 function hessmat_iajb(i,a,j,b)
BEGIN_DOC BEGIN_DOC
! the orbital hessian for core->virt,core->virt ! the orbital hessian for core/inactive -> virtual, core/inactive -> virtual
END_DOC END_DOC
implicit none implicit none
integer :: i,a,j,b,ii,aa,jj,bb integer :: i,a,j,b,ii,aa,jj,bb
real*8 :: term real*8 :: term
ii=list_core(i) ii=list_core_inact(i)
aa=list_virt(a) aa=list_virt(a)
if (i.eq.j) then if (i.eq.j) then
if (a.eq.b) then if (a.eq.b) then
@ -469,7 +469,7 @@ real*8 function hessmat_iajb(i,a,j,b)
end if end if
else else
! ia/jb ! ia/jb
jj=list_core(j) jj=list_core_inact(j)
bb=list_virt(b) bb=list_virt(b)
term=2.D0*(4.D0*bielec_pxxq_no(aa,i,j,bb)-bielec_pqxx_no(aa,bb,i,j) & 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)) -bielec_pxxq_no(aa,j,i,bb))
@ -484,17 +484,17 @@ end function hessmat_iajb
real*8 function hessmat_iatb(i,a,t,b) real*8 function hessmat_iatb(i,a,t,b)
BEGIN_DOC BEGIN_DOC
! the orbital hessian for core->virt,act->virt ! the orbital hessian for core/inactive -> virtual, active -> virtual
END_DOC END_DOC
implicit none implicit none
integer :: i,a,t,b,ii,aa,tt,bb,v,vv,x,y,v3,t3 integer :: i,a,t,b,ii,aa,tt,bb,v,vv,x,y,v3,t3
real*8 :: term real*8 :: term
ii=list_core(i) ii=list_core_inact(i)
aa=list_virt(a) aa=list_virt(a)
tt=list_act(t) tt=list_act(t)
bb=list_virt(b) 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)& 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)) -bielec_pqxx_no(aa,bb,i,t3))
if (a.eq.b) then if (a.eq.b) then
@ -533,10 +533,10 @@ real*8 function hessmat_taub(t,a,u,b)
t1-=occnum(tt)*Fipq(tt,tt) t1-=occnum(tt)*Fipq(tt,tt)
do v=1,n_act_orb do v=1,n_act_orb
vv=list_act(v) vv=list_act(v)
v3=v+n_core_orb v3=v+n_core_inact_orb
do x=1,n_act_orb do x=1,n_act_orb
xx=list_act(x) 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) & 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))* & +(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v))* &
bielec_pxxq_no(aa,x3,v3,aa)) 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) term=occnum(tt)*Fipq(aa,bb)
do v=1,n_act_orb do v=1,n_act_orb
vv=list_act(v) vv=list_act(v)
v3=v+n_core_orb v3=v+n_core_inact_orb
do x=1,n_act_orb do x=1,n_act_orb
xx=list_act(x) 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) & 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)) & +(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v)) &
*bielec_pxxq_no(aa,x3,v3,bb)) *bielec_pxxq_no(aa,x3,v3,bb))
@ -569,10 +569,10 @@ real*8 function hessmat_taub(t,a,u,b)
term=0.D0 term=0.D0
do v=1,n_act_orb do v=1,n_act_orb
vv=list_act(v) vv=list_act(v)
v3=v+n_core_orb v3=v+n_core_inact_orb
do x=1,n_act_orb do x=1,n_act_orb
xx=list_act(x) 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) & 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)) & +(P0tuvx_no(t,x,v,u)+P0tuvx_no(t,x,u,v)) &
*bielec_pxxq_no(aa,x3,v3,bb)) *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 real*8 :: hessmat_itju,hessmat_iajb,hessmat_taub
indx=0 indx=0
do i=1,n_core_orb do i=1,n_core_inact_orb
do t=1,n_act_orb do t=1,n_act_orb
indx+=1 indx+=1
hessdiag(indx)=hessmat_itju(i,t,i,t) hessdiag(indx)=hessmat_itju(i,t,i,t)
end do end do
end do end do
do i=1,n_core_orb do i=1,n_core_inact_orb
do a=1,n_virt_orb do a=1,n_virt_orb
indx+=1 indx+=1
hessdiag(indx)=hessmat_iajb(i,a,i,a) hessdiag(indx)=hessmat_iajb(i,a,i,a)

4
src/casscf/mcscf_fock.irp.f
View File

@ -12,8 +12,8 @@ BEGIN_PROVIDER [real*8, Fipq, (mo_num,mo_num) ]
end do end do
! the inactive Fock matrix ! the inactive Fock matrix
do k=1,n_core_orb do k=1,n_core_inact_orb
kk=list_core(k) kk=list_core_inact(k)
do q=1,mo_num do q=1,mo_num
do p=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) Fipq(p,q)+=2.D0*bielec_pqxx_no(p,q,k,k) -bielec_pxxq_no(p,k,k,q)

4
src/casscf/natorb.irp.f
View File

@ -6,8 +6,8 @@
integer :: i integer :: i
occnum=0.D0 occnum=0.D0
do i=1,n_core_orb do i=1,n_core_inact_orb
occnum(list_core(i))=2.D0 occnum(list_core_inact(i))=2.D0
end do end do
do i=1,n_act_orb do i=1,n_act_orb

8
src/casscf/neworbs.irp.f
View File

@ -125,8 +125,8 @@ BEGIN_PROVIDER [real*8, Umat, (mo_num,mo_num) ]
! the orbital rotation matrix T ! the orbital rotation matrix T
Tmat(:,:)=0.D0 Tmat(:,:)=0.D0
indx=1 indx=1
do i=1,n_core_orb do i=1,n_core_inact_orb
ii=list_core(i) ii=list_core_inact(i)
do t=1,n_act_orb do t=1,n_act_orb
tt=list_act(t) tt=list_act(t)
indx+=1 indx+=1
@ -134,8 +134,8 @@ BEGIN_PROVIDER [real*8, Umat, (mo_num,mo_num) ]
Tmat(tt,ii)=-SXvector(indx) Tmat(tt,ii)=-SXvector(indx)
end do end do
end do end do
do i=1,n_core_orb do i=1,n_core_inact_orb
ii=list_core(i) ii=list_core_inact(i)
do a=1,n_virt_orb do a=1,n_virt_orb
aa=list_virt(a) aa=list_virt(a)
indx+=1 indx+=1

36
src/casscf/tot_en.irp.f
View File

@ -10,19 +10,19 @@
real*8 :: e_one_all,e_two_all real*8 :: e_one_all,e_two_all
e_one_all=0.D0 e_one_all=0.D0
e_two_all=0.D0 e_two_all=0.D0
do i=1,n_core_orb do i=1,n_core_inact_orb
ii=list_core(i) ii=list_core_inact(i)
e_one_all+=2.D0*mo_one_e_integrals(ii,ii) e_one_all+=2.D0*mo_one_e_integrals(ii,ii)
do j=1,n_core_orb do j=1,n_core_inact_orb
jj=list_core(j) jj=list_core_inact(j)
e_two_all+=2.D0*bielec_PQxx(ii,ii,j,j)-bielec_PQxx(ii,jj,j,i) e_two_all+=2.D0*bielec_PQxx(ii,ii,j,j)-bielec_PQxx(ii,jj,j,i)
end do end do
do t=1,n_act_orb do t=1,n_act_orb
tt=list_act(t) tt=list_act(t)
t3=t+n_core_orb t3=t+n_core_inact_orb
do u=1,n_act_orb do u=1,n_act_orb
uu=list_act(u) 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) & e_two_all+=D0tu(t,u)*(2.D0*bielec_PQxx(tt,uu,i,i) &
-bielec_PQxx(tt,ii,i,u3)) -bielec_PQxx(tt,ii,i,u3))
end do end do
@ -34,9 +34,9 @@
uu=list_act(u) uu=list_act(u)
e_one_all+=D0tu(t,u)*mo_one_e_integrals(tt,uu) e_one_all+=D0tu(t,u)*mo_one_e_integrals(tt,uu)
do v=1,n_act_orb do v=1,n_act_orb
v3=v+n_core_orb v3=v+n_core_inact_orb
do x=1,n_act_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) e_two_all +=P0tuvx(t,u,v,x)*bielec_PQxx(tt,uu,v3,x3)
end do end do
end do end do
@ -44,12 +44,12 @@
end do end do
ecore =nuclear_repulsion ecore =nuclear_repulsion
ecore_bis=nuclear_repulsion ecore_bis=nuclear_repulsion
do i=1,n_core_orb do i=1,n_core_inact_orb
ii=list_core(i) ii=list_core_inact(i)
ecore +=2.D0*mo_one_e_integrals(ii,ii) ecore +=2.D0*mo_one_e_integrals(ii,ii)
ecore_bis+=2.D0*mo_one_e_integrals(ii,ii) ecore_bis+=2.D0*mo_one_e_integrals(ii,ii)
do j=1,n_core_orb do j=1,n_core_inact_orb
jj=list_core(j) jj=list_core_inact(j)
ecore +=2.D0*bielec_PQxx(ii,ii,j,j)-bielec_PQxx(ii,jj,j,i) 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) ecore_bis+=2.D0*bielec_PxxQ(ii,i,j,jj)-bielec_PxxQ(ii,j,j,ii)
end do end do
@ -61,14 +61,14 @@
etwo_ter=0.D0 etwo_ter=0.D0
do t=1,n_act_orb do t=1,n_act_orb
tt=list_act(t) tt=list_act(t)
t3=t+n_core_orb t3=t+n_core_inact_orb
do u=1,n_act_orb do u=1,n_act_orb
uu=list_act(u) 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 +=D0tu(t,u)*mo_one_e_integrals(tt,uu)
eone_bis+=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 do i=1,n_core_inact_orb
ii=list_core(i) ii=list_core_inact(i)
eone +=D0tu(t,u)*(2.D0*bielec_PQxx(tt,uu,i,i) & eone +=D0tu(t,u)*(2.D0*bielec_PQxx(tt,uu,i,i) &
-bielec_PQxx(tt,ii,i,u3)) -bielec_PQxx(tt,ii,i,u3))
eone_bis+=D0tu(t,u)*(2.D0*bielec_PxxQ(tt,u3,i,ii) & eone_bis+=D0tu(t,u)*(2.D0*bielec_PxxQ(tt,u3,i,ii) &
@ -76,10 +76,10 @@
end do end do
do v=1,n_act_orb do v=1,n_act_orb
vv=list_act(v) vv=list_act(v)
v3=v+n_core_orb v3=v+n_core_inact_orb
do x=1,n_act_orb do x=1,n_act_orb
xx=list_act(x) xx=list_act(x)
x3=x+n_core_orb x3=x+n_core_inact_orb
real*8 :: h1,h2,h3 real*8 :: h1,h2,h3
h1=bielec_PQxx(tt,uu,v3,x3) h1=bielec_PQxx(tt,uu,v3,x3)
h2=bielec_PxxQ(tt,u3,v3,xx) h2=bielec_PxxQ(tt,u3,v3,xx)

17
src/selectors_full/selectors.irp.f
View File

@ -38,22 +38,6 @@ END_PROVIDER
END_DOC END_DOC
integer :: i,k 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 i=1,N_det_selectors
do k=1,N_int do k=1,N_int
psi_selectors(k,1,i) = psi_det_sorted(k,1,i) psi_selectors(k,1,i) = psi_det_sorted(k,1,i)
@ -66,7 +50,6 @@ END_PROVIDER
enddo enddo
enddo enddo
! endif
END_PROVIDER END_PROVIDER