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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable

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This commit is contained in:
Anthony Scemama 2023-06-13 16:01:47 +02:00
commit 2a85050af1
16 changed files with 107 additions and 217 deletions
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3
src/ao_one_e_ints/pot_ao_ints.irp.f
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@ -104,6 +104,9 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
IF(do_pseudo) THEN
ao_integrals_n_e += ao_pseudo_integrals
ENDIF
IF(point_charges) THEN
ao_integrals_n_e += ao_integrals_pt_chrg
ENDIF
endif

13
src/ao_two_e_ints/cholesky.irp.f
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@ -4,7 +4,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num_guess ]
! Number of Cholesky vectors in AO basis
END_DOC
cholesky_ao_num_guess = ao_num*ao_num / 2
cholesky_ao_num_guess = ao_num*ao_num
END_PROVIDER
BEGIN_PROVIDER [ integer, cholesky_ao_num ]
@ -44,19 +44,12 @@ END_PROVIDER
do m=0,9
do l=1+m,ao_num,10
!$OMP DO SCHEDULE(dynamic)
do j=1,l
do j=1,ao_num
do k=1,ao_num
do i=1,min(k,j)
do i=1,ao_num
if (ao_two_e_integral_zero(i,j,k,l)) cycle
integral = get_ao_two_e_integral(i,j,k,l, ao_integrals_map)
ao_integrals(i,k,j,l) = integral
ao_integrals(k,i,j,l) = integral
ao_integrals(i,k,l,j) = integral
ao_integrals(k,i,l,j) = integral
ao_integrals(j,l,i,k) = integral
ao_integrals(j,l,k,i) = integral
ao_integrals(l,j,i,k) = integral
ao_integrals(l,j,k,i) = integral
enddo
enddo
enddo

11
src/ccsd/EZFIO.cfg Normal file
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@ -0,0 +1,11 @@
[energy]
type: double precision
doc: CCSD energy
interface: ezfio
[energy_t]
type: double precision
doc: CCSD(T) energy
interface: ezfio

11
src/ccsd/ccsd_space_orb_sub.irp.f
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@ -135,8 +135,11 @@ subroutine run_ccsd_space_orb
write(*,'(A15,1pE10.2,A3)')' Conv = ', max_r
print*,''
call write_t1(nO,nV,t1)
call write_t2(nO,nV,t2)
if (write_amplitudes) then
call write_t1(nO,nV,t1)
call write_t2(nO,nV,t2)
call ezfio_set_utils_cc_io_amplitudes('Read')
endif
! Deallocation
if (cc_update_method == 'diis') then
@ -147,6 +150,7 @@ subroutine run_ccsd_space_orb
! CCSD(T)
double precision :: e_t
e_t = 0.d0
if (cc_par_t .and. elec_alpha_num + elec_beta_num > 2) then
@ -182,8 +186,7 @@ subroutine run_ccsd_space_orb
print*,''
endif
print*,'Reference determinant:'
call print_det(det,N_int)
call save_energy(uncorr_energy + energy, e_t)
deallocate(t1,t2)

14
src/ccsd/ccsd_spin_orb_sub.irp.f
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@ -269,8 +269,11 @@ subroutine run_ccsd_spin_orb
write(*,'(A15,1pE10.2,A3)')' Conv = ', max_r
print*,''
call write_t1(nO,nV,t1)
call write_t2(nO,nV,t2)
if (write_amplitudes) then
call write_t1(nO,nV,t1)
call write_t2(nO,nV,t2)
call ezfio_set_utils_cc_io_amplitudes('Read')
endif
! Deallocate
if (cc_update_method == 'diis') then
@ -284,8 +287,9 @@ subroutine run_ccsd_spin_orb
deallocate(v_ovoo,v_oovo)
deallocate(v_ovvo,v_ovov,v_oovv)
double precision :: t_corr
t_corr = 0.d0
if (cc_par_t .and. elec_alpha_num +elec_beta_num > 2) then
double precision :: t_corr
print*,'CCSD(T) calculation...'
call wall_time(ta)
!allocate(v_vvvo(nV,nV,nV,nO))
@ -307,8 +311,8 @@ subroutine run_ccsd_spin_orb
write(*,'(A15,F18.12,A3)') ' Correlation = ', energy + t_corr, ' Ha'
print*,''
endif
print*,'Reference determinant:'
call print_det(det,N_int)
call save_energy(uncorr_energy + energy, t_corr)
deallocate(f_oo,f_ov,f_vv,f_o,f_v)
deallocate(v_ooov,v_vvoo,t1,t2)

13
src/ccsd/save_energy.irp.f Normal file
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@ -0,0 +1,13 @@
subroutine save_energy(E,ET)
implicit none
BEGIN_DOC
! Saves the energy in |EZFIO|.
END_DOC
double precision, intent(in) :: E, ET
call ezfio_set_ccsd_energy(E)
if (ET /= 0.d0) then
call ezfio_set_ccsd_energy_t(E+ET)
endif
end

5
src/hartree_fock/10.hf.bats
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@ -43,12 +43,11 @@ python write_pt_charges.py ${EZFIO}
qp set nuclei point_charges True
qp run scf | tee ${EZFIO}.pt_charges.out
energy="$(ezfio get hartree_fock energy)"
good=-92.76613324421798
good=-92.79920682236470
eq $energy $good $thresh
rm -rf $EZFIO
}
@test "H2_1" { # 1s
run h2_1.ezfio -1.005924963288527
}
@ -85,6 +84,8 @@ rm -rf $EZFIO
run hcn.ezfio -92.88717500035233
}
@test "B-B" { # 3s
run b2_stretched.ezfio -48.9950585434279
}

141
src/mo_optimization/my_providers.irp.f
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@ -1,141 +0,0 @@
! Dimensions of MOs
BEGIN_PROVIDER [ integer, n_mo_dim ]
implicit none
BEGIN_DOC
! Number of different pairs (i,j) of MOs we can build,
! with i>j
END_DOC
n_mo_dim = mo_num*(mo_num-1)/2
END_PROVIDER
BEGIN_PROVIDER [ integer, n_mo_dim_core ]
implicit none
BEGIN_DOC
! Number of different pairs (i,j) of core MOs we can build,
! with i>j
END_DOC
n_mo_dim_core = dim_list_core_orb*(dim_list_core_orb-1)/2
END_PROVIDER
BEGIN_PROVIDER [ integer, n_mo_dim_act ]
implicit none
BEGIN_DOC
! Number of different pairs (i,j) of active MOs we can build,
! with i>j
END_DOC
n_mo_dim_act = dim_list_act_orb*(dim_list_act_orb-1)/2
END_PROVIDER
BEGIN_PROVIDER [ integer, n_mo_dim_inact ]
implicit none
BEGIN_DOC
! Number of different pairs (i,j) of inactive MOs we can build,
! with i>j
END_DOC
n_mo_dim_inact = dim_list_inact_orb*(dim_list_inact_orb-1)/2
END_PROVIDER
BEGIN_PROVIDER [ integer, n_mo_dim_virt ]
implicit none
BEGIN_DOC
! Number of different pairs (i,j) of virtual MOs we can build,
! with i>j
END_DOC
n_mo_dim_virt = dim_list_virt_orb*(dim_list_virt_orb-1)/2
END_PROVIDER
! Energies/criterions
BEGIN_PROVIDER [ double precision, my_st_av_energy ]
implicit none
BEGIN_DOC
! State average CI energy
END_DOC
!call update_st_av_ci_energy(my_st_av_energy)
call state_average_energy(my_st_av_energy)
END_PROVIDER
! With all the MOs
BEGIN_PROVIDER [ double precision, my_gradient_opt, (n_mo_dim) ]
&BEGIN_PROVIDER [ double precision, my_CC1_opt ]
implicit none
BEGIN_DOC
! - Gradient of the energy with respect to the MO rotations, for all the MOs.
! - Maximal element of the gradient in absolute value
END_DOC
double precision :: norm_grad
PROVIDE mo_two_e_integrals_in_map
call gradient_opt(n_mo_dim, my_gradient_opt, my_CC1_opt, norm_grad)
END_PROVIDER
BEGIN_PROVIDER [ double precision, my_hessian_opt, (n_mo_dim, n_mo_dim) ]
implicit none
BEGIN_DOC
! - Gradient of the energy with respect to the MO rotations, for all the MOs.
! - Maximal element of the gradient in absolute value
END_DOC
double precision, allocatable :: h_f(:,:,:,:)
PROVIDE mo_two_e_integrals_in_map
allocate(h_f(mo_num, mo_num, mo_num, mo_num))
call hessian_list_opt(n_mo_dim, my_hessian_opt, h_f)
END_PROVIDER
! With the list of active MOs
! Can be generalized to any mo_class by changing the list/dimension
BEGIN_PROVIDER [ double precision, my_gradient_list_opt, (n_mo_dim_act) ]
&BEGIN_PROVIDER [ double precision, my_CC2_opt ]
implicit none
BEGIN_DOC
! - Gradient of the energy with respect to the MO rotations, only for the active MOs !
! - Maximal element of the gradient in absolute value
END_DOC
double precision :: norm_grad
PROVIDE mo_two_e_integrals_in_map !one_e_dm_mo two_e_dm_mo mo_one_e_integrals
call gradient_list_opt(n_mo_dim_act, dim_list_act_orb, list_act, my_gradient_list_opt, my_CC2_opt, norm_grad)
END_PROVIDER
BEGIN_PROVIDER [ double precision, my_hessian_list_opt, (n_mo_dim_act, n_mo_dim_act) ]
implicit none
BEGIN_DOC
! - Gradient of the energy with respect to the MO rotations, only for the active MOs !
! - Maximal element of the gradient in absolute value
END_DOC
double precision, allocatable :: h_f(:,:,:,:)
PROVIDE mo_two_e_integrals_in_map
allocate(h_f(dim_list_act_orb, dim_list_act_orb, dim_list_act_orb, dim_list_act_orb))
call hessian_list_opt(n_mo_dim_act, dim_list_act_orb, list_act, my_hessian_list_opt, h_f)
END_PROVIDER

2
src/mo_two_e_ints/cholesky.irp.f
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@ -27,6 +27,8 @@ BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_ao_num, mo_num,
double precision, allocatable :: buffer(:,:)
print *, 'AO->MO Transformation of Cholesky vectors .'
call set_multiple_levels_omp(.False.)
!$OMP PARALLEL PRIVATE(i,j,k,buffer)
allocate(buffer(mo_num,mo_num))
!$OMP DO SCHEDULE(static)

7
src/nuclei/nuclei.irp.f
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@ -206,7 +206,12 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
enddo
nuclear_repulsion *= 0.5d0
if(point_charges)then
nuclear_repulsion += pt_chrg_nuclei_interaction + pt_chrg_interaction
print*,'bear nuclear repulsion = ',nuclear_repulsion
print*,'adding the interaction between the nuclein and the point charges'
print*,'to the usual nuclear repulsion '
nuclear_repulsion += pt_chrg_nuclei_interaction
print*,'new nuclear repulsion = ',nuclear_repulsion
print*,'WARNING: we do not add the interaction between the point charges themselves'
endif
end if

3
src/nuclei/point_charges.irp.f
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@ -205,5 +205,8 @@ BEGIN_PROVIDER [ double precision, pt_chrg_nuclei_interaction]
enddo
print*,'Interaction between point charges and nuclei'
print*,'pt_chrg_nuclei_interaction = ',pt_chrg_nuclei_interaction
if(point_charges)then
provide pt_chrg_interaction
endif
END_PROVIDER

6
src/utils/linear_algebra.irp.f
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@ -1831,7 +1831,7 @@ double precision, intent(in) :: tol
integer, dimension(:), allocatable :: piv
double precision, dimension(:), allocatable :: work
character, parameter :: uplo = "U"
character, parameter :: uplo = 'L'
integer :: LDA
integer :: info
integer :: k, l, rank0
@ -1848,14 +1848,14 @@ if (rank > rank0) then
end if
do k = 1, ndim
A(k+1:ndim, k) = 0.00D+0
A(k,k+1:ndim) = 0.00D+0
end do
! TODO: It should be possible to use only one vector of size (1:rank) as a buffer
! to do the swapping in-place
U(:,:) = 0.00D+0
do k = 1, ndim
l = piv(k)
U(l, 1:rank) = A(1:rank, k)
U(l, 1:rank) = A(k,1:rank)
end do
end subroutine pivoted_cholesky

16
src/utils_cc/EZFIO.cfg
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@ -46,17 +46,11 @@ doc: Guess used to initialize the T2 amplitudes. none -> 0, MP -> perturbation t
interface: ezfio,ocaml,provider
default: MP
[cc_write_t1]
type: logical
doc: If true, it will write on disk the T1 amplitudes at the end of the calculation.
interface: ezfio,ocaml,provider
default: False
[cc_write_t2]
type: logical
doc: If true, it will write on disk the T2 amplitudes at the end of the calculation.
interface: ezfio,ocaml,provider
default: False
[io_amplitudes]
type: Disk_access
doc: Read/Write |CCSD| amplitudes from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
[cc_par_t]
type: logical

75
src/utils_cc/guess_t.irp.f
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@ -91,16 +91,17 @@ subroutine write_t1(nO,nV,t1)
double precision, intent(in) :: t1(nO, nV)
! internal
integer :: i,a
integer :: i,a, iunit
integer, external :: getunitandopen
if (cc_write_t1) then
open(unit=11, file=trim(ezfio_filename)//'/cc_utils/T1')
if (write_amplitudes) then
iunit = getUnitAndOpen(trim(ezfio_filename)//'/work/T1','w')
do a = 1, nV
do i = 1, nO
write(11,'(F20.12)') t1(i,a)
write(iunit,'(F20.12)') t1(i,a)
enddo
enddo
close(11)
close(iunit)
endif
end
@ -120,20 +121,21 @@ subroutine write_t2(nO,nV,t2)
double precision, intent(in) :: t2(nO, nO, nV, nV)
! internal
integer :: i,j,a,b
integer :: i,j,a,b, iunit
integer, external :: getunitandopen
if (cc_write_t2) then
open(unit=11, file=trim(ezfio_filename)//'/cc_utils/T2')
if (write_amplitudes) then
iunit = getUnitAndOpen(trim(ezfio_filename)//'/work/T2','w')
do b = 1, nV
do a = 1, nV
do j = 1, nO
do i = 1, nO
write(11,'(F20.12)') t2(i,j,a,b)
write(iunit,'(F20.12)') t2(i,j,a,b)
enddo
enddo
enddo
enddo
close(11)
close(iunit)
endif
end
@ -153,23 +155,19 @@ subroutine read_t1(nO,nV,t1)
double precision, intent(out) :: t1(nO, nV)
! internal
integer :: i,a
integer :: i,a, iunit
logical :: ok
integer, external :: getunitandopen
inquire(file=trim(ezfio_filename)//'/cc_utils/T1', exist=ok)
if (.not. ok) then
print*, 'There is no file'// trim(ezfio_filename)//'/cc_utils/T1'
print*, 'Do a first calculation with cc_write_t1 = True'
print*, 'and cc_guess_t1 /= read before setting cc_guess_t1 = read'
call abort
endif
open(unit=11, file=trim(ezfio_filename)//'/cc_utils/T1')
do a = 1, nV
do i = 1, nO
read(11,'(F20.12)') t1(i,a)
if (read_amplitudes) then
iunit = getUnitAndOpen(trim(ezfio_filename)//'/work/T1','r')
do a = 1, nV
do i = 1, nO
read(iunit,'(F20.12)') t1(i,a)
enddo
enddo
enddo
close(11)
close(iunit)
endif
end
@ -188,26 +186,23 @@ subroutine read_t2(nO,nV,t2)
double precision, intent(out) :: t2(nO, nO, nV, nV)
! internal
integer :: i,j,a,b
integer :: i,j,a,b, iunit
logical :: ok
inquire(file=trim(ezfio_filename)//'/cc_utils/T1', exist=ok)
if (.not. ok) then
print*, 'There is no file'// trim(ezfio_filename)//'/cc_utils/T1'
print*, 'Do a first calculation with cc_write_t2 = True'
print*, 'and cc_guess_t2 /= read before setting cc_guess_t2 = read'
call abort
endif
open(unit=11, file=trim(ezfio_filename)//'/cc_utils/T2')
do b = 1, nV
do a = 1, nV
do j = 1, nO
do i = 1, nO
read(11,'(F20.12)') t2(i,j,a,b)
integer, external :: getunitandopen
if (read_amplitudes) then
iunit = getUnitAndOpen(trim(ezfio_filename)//'/work/T2','r')
do b = 1, nV
do a = 1, nV
do j = 1, nO
do i = 1, nO
read(iunit,'(F20.12)') t2(i,j,a,b)
enddo
enddo
enddo
enddo
enddo
close(11)
close(iunit)
endif
end

2
src/utils_cc/org/phase.org
View File

@ -137,6 +137,7 @@ subroutine get_excitation_general(det1,det2,degree,n,list_anni,list_crea,phase,N
do j = 1, 2
k = 1
do i = 1, n1(j)
if (k > n_anni(j)) exit
if (l1(i,j) /= list_anni(k,j)) cycle
pos_anni(k,j) = i
k = k + 1
@ -147,6 +148,7 @@ subroutine get_excitation_general(det1,det2,degree,n,list_anni,list_crea,phase,N
do j = 1, 2
k = 1
do i = 1, n2(j)
if (k > n_crea(j)) exit
if (l2(i,j) /= list_crea(k,j)) cycle
pos_crea(k,j) = i
k = k + 1

2
src/utils_cc/phase.irp.f
View File

@ -96,6 +96,7 @@ subroutine get_excitation_general(det1,det2,degree,n,list_anni,list_crea,phase,N
do j = 1, 2
k = 1
do i = 1, n1(j)
if (k > n_anni(j)) exit
if (l1(i,j) /= list_anni(k,j)) cycle
pos_anni(k,j) = i
k = k + 1
@ -106,6 +107,7 @@ subroutine get_excitation_general(det1,det2,degree,n,list_anni,list_crea,phase,N
do j = 1, 2
k = 1
do i = 1, n2(j)
if (k > n_crea(j)) exit
if (l2(i,j) /= list_crea(k,j)) cycle
pos_crea(k,j) = i
k = k + 1