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cas_ful -> cas_full
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This commit is contained in:
Anthony Scemama 2023-11-11 16:13:23 +01:00
parent bcdc172aec
commit d4d4393956
12 changed files with 146 additions and 38 deletions

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@ -154,8 +154,8 @@ let input_ezfio = "
* N_int_number : int
determinants_n_int
1 : 30
N_int > 30
1 : 128
N_int > 128
* Det_number : int
determinants_n_det

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@ -12,7 +12,7 @@ This basis set correction relies mainy on :
When HF is a qualitative representation of the electron pairs (i.e. weakly correlated systems), such an approach for \mu(r) is OK.
See for instance JPCL, 10, 2931-2937 (2019) for typical flavours of the results.
Thanks to the trivial nature of such a two-body rdm, the equation (22) of J. Chem. Phys. 149, 194301 (2018) can be rewritten in a very efficient way, and therefore the limiting factor of such an approach is the AO->MO four-index transformation of the two-electron integrals.
b) "mu_of_r_potential = cas_ful" uses the two-body rdm of CAS-like wave function (i.e. linear combination of Slater determinants developped in an active space with the MOs stored in the EZFIO folder).
b) "mu_of_r_potential = cas_full" uses the two-body rdm of CAS-like wave function (i.e. linear combination of Slater determinants developped in an active space with the MOs stored in the EZFIO folder).
If the CAS is properly chosen (i.e. the CAS-like wave function qualitatively represents the wave function of the systems), then such an approach is OK for \mu(r) even in the case of strong correlation.
+) The use of DFT correlation functionals with multi-determinant reference (Ecmd). These functionals are originally defined in the RS-DFT framework (see for instance Theor. Chem. Acc.114, 305(2005)) and design to capture short-range correlation effects. A important quantity arising in the Ecmd is the exact on-top pair density of the system, and the main differences of approximated Ecmd relies on different approximations for the exact on-top pair density.

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@ -39,7 +39,7 @@
grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
if(mu_of_r_potential == "cas_ful")then
if(mu_of_r_potential == "cas_full")then
! You take the on-top of the CAS wave function which is computed with mu(r)
on_top = on_top_cas_mu_r(ipoint,istate)
else
@ -101,7 +101,7 @@
grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
if(mu_of_r_potential == "cas_ful")then
if(mu_of_r_potential == "cas_full")then
! You take the on-top of the CAS wave function which is computed with mu(r)
on_top = on_top_cas_mu_r(ipoint,istate)
else
@ -163,7 +163,7 @@
grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
if(mu_of_r_potential == "cas_ful")then
if(mu_of_r_potential == "cas_full")then
! You take the on-top of the CAS wave function which is computed with mu(r)
on_top = on_top_cas_mu_r(ipoint,istate)
else

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@ -4,8 +4,8 @@ subroutine print_basis_correction
provide mu_average_prov
if(mu_of_r_potential.EQ."hf")then
provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r
else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated")then
provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r
else if(mu_of_r_potential.EQ."cas_full".or.mu_of_r_potential.EQ."cas_truncated")then
provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r
provide ecmd_pbe_on_top_mu_of_r ecmd_pbe_on_top_su_mu_of_r
endif
@ -25,7 +25,7 @@ subroutine print_basis_correction
if(mu_of_r_potential.EQ."hf")then
print*, ''
print*,'Using a HF-like two-body density to define mu(r)'
print*,'This assumes that HF is a qualitative representation of the wave function '
print*,'This assumes that HF is a qualitative representation of the wave function '
print*,'********************************************'
print*,'Functionals more suited for weak correlation'
print*,'********************************************'
@ -38,10 +38,10 @@ subroutine print_basis_correction
write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-UEG , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate)
enddo
else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then
else if(mu_of_r_potential.EQ."cas_full".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then
print*, ''
print*,'Using a CAS-like two-body density to define mu(r)'
print*,'This assumes that the CAS is a qualitative representation of the wave function '
print*,'This assumes that the CAS is a qualitative representation of the wave function '
print*,'********************************************'
print*,'Functionals more suited for weak correlation'
print*,'********************************************'
@ -56,14 +56,14 @@ subroutine print_basis_correction
print*,''
print*,'********************************************'
print*,'********************************************'
print*,'+) PBE-on-top Ecmd functional : JCP, 152, 174104 (2020) '
print*,'+) PBE-on-top Ecmd functional : JCP, 152, 174104 (2020) '
print*,'PBE at mu=0, extrapolated ontop pair density at large mu, usual spin-polarization'
do istate = 1, N_states
write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-OT , state ',istate,' = ',ecmd_pbe_on_top_mu_of_r(istate)
enddo
print*,''
print*,'********************************************'
print*,'+) PBE-on-top no spin polarization Ecmd functional : JCP, 152, 174104 (2020)'
print*,'+) PBE-on-top no spin polarization Ecmd functional : JCP, 152, 174104 (2020)'
print*,'PBE at mu=0, extrapolated ontop pair density at large mu, and ZERO SPIN POLARIZATION'
do istate = 1, N_states
write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD SU-PBE-OT , state ',istate,' = ',ecmd_pbe_on_top_su_mu_of_r(istate)

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@ -142,6 +142,7 @@ def write_ezfio(trexio_filename, filename):
try:
basis_type = trexio.read_basis_type(trexio_file)
print ("BASIS TYPE: ", basis_type.lower())
if basis_type.lower() in ["gaussian", "slater"]:
shell_num = trexio.read_basis_shell_num(trexio_file)
prim_num = trexio.read_basis_prim_num(trexio_file)

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@ -174,7 +174,6 @@ END_PROVIDER
allocate (X(cholesky_ao_num))
! X(j) = \sum_{mn} SCF_density_matrix_ao(m,n) * cholesky_ao(m,n,j)
call dgemm('T','N',cholesky_ao_num,1,ao_num*ao_num,1.d0, &
cholesky_ao, ao_num*ao_num, &

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@ -31,37 +31,144 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_erf_in_map ]
PROVIDE mo_class
real :: map_mb
mo_two_e_integrals_erf_in_map = .True.
if (read_mo_two_e_integrals_erf) then
print*,'Reading the MO integrals_erf'
call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
print*, 'MO integrals_erf provided'
return
else
PROVIDE ao_two_e_integrals_erf_in_map
endif
! call four_index_transform_block(ao_integrals_erf_map,mo_integrals_erf_map, &
! mo_coef, size(mo_coef,1), &
! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
! 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num)
call add_integrals_to_map_erf(full_ijkl_bitmask_4)
integer*8 :: get_mo_erf_map_size, mo_erf_map_size
mo_erf_map_size = get_mo_erf_map_size()
PROVIDE ao_two_e_integrals_erf_in_map
! print*,'Molecular integrals ERF provided:'
! print*,' Size of MO ERF map ', map_mb(mo_integrals_erf_map) ,'MB'
! print*,' Number of MO ERF integrals: ', mo_erf_map_size
if (write_mo_two_e_integrals_erf) then
print *, ''
print *, 'AO -> MO ERF integrals transformation'
print *, '-------------------------------------'
print *, ''
call wall_time(wall_1)
call cpu_time(cpu_1)
if (dble(ao_num)**4 * 32.d-9 < dble(qp_max_mem)) then
call four_idx_dgemm_erf
else
call add_integrals_to_map_erf(full_ijkl_bitmask_4)
endif
call wall_time(wall_2)
call cpu_time(cpu_2)
integer*8 :: get_mo_erf_map_size, mo_erf_map_size
mo_erf_map_size = get_mo_erf_map_size()
double precision, external :: map_mb
print*,'Molecular integrals provided:'
print*,' Size of MO map ', map_mb(mo_integrals_erf_map) ,'MB'
print*,' Number of MO integrals: ', mo_erf_map_size
print*,' cpu time :',cpu_2 - cpu_1, 's'
print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')'
if (write_mo_two_e_integrals_erf.and.mpi_master) then
call ezfio_set_work_empty(.False.)
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals_erf("Read")
call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals_erf('Read')
endif
END_PROVIDER
subroutine four_idx_dgemm_erf
implicit none
integer :: p,q,r,s,i,j,k,l
double precision, allocatable :: a1(:,:,:,:)
double precision, allocatable :: a2(:,:,:,:)
if (ao_num > 1289) then
print *, irp_here, ': Integer overflow in ao_num**3'
endif
allocate (a1(ao_num,ao_num,ao_num,ao_num))
print *, 'Getting AOs'
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q,r,s)
do s=1,ao_num
do r=1,ao_num
do q=1,ao_num
call get_ao_two_e_integrals_erf(q,r,s,ao_num,a1(1,q,r,s))
enddo
enddo
enddo
!$OMP END PARALLEL DO
print *, '1st transformation'
! 1st transformation
allocate (a2(ao_num,ao_num,ao_num,mo_num))
call dgemm('T','N', (ao_num*ao_num*ao_num), mo_num, ao_num, 1.d0, a1, ao_num, mo_coef, ao_num, 0.d0, a2, (ao_num*ao_num*ao_num))
! 2nd transformation
print *, '2nd transformation'
deallocate (a1)
allocate (a1(ao_num,ao_num,mo_num,mo_num))
call dgemm('T','N', (ao_num*ao_num*mo_num), mo_num, ao_num, 1.d0, a2, ao_num, mo_coef, ao_num, 0.d0, a1, (ao_num*ao_num*mo_num))
! 3rd transformation
print *, '3rd transformation'
deallocate (a2)
allocate (a2(ao_num,mo_num,mo_num,mo_num))
call dgemm('T','N', (ao_num*mo_num*mo_num), mo_num, ao_num, 1.d0, a1, ao_num, mo_coef, ao_num, 0.d0, a2, (ao_num*mo_num*mo_num))
! 4th transformation
print *, '4th transformation'
deallocate (a1)
allocate (a1(mo_num,mo_num,mo_num,mo_num))
call dgemm('T','N', (mo_num*mo_num*mo_num), mo_num, ao_num, 1.d0, a2, ao_num, mo_coef, ao_num, 0.d0, a1, (mo_num*mo_num*mo_num))
deallocate (a2)
integer :: n_integrals, size_buffer
integer(key_kind) , allocatable :: buffer_i(:)
real(integral_kind), allocatable :: buffer_value(:)
size_buffer = min(ao_num*ao_num*ao_num,16000000)
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l,buffer_value,buffer_i,n_integrals)
allocate ( buffer_i(size_buffer), buffer_value(size_buffer) )
n_integrals = 0
!$OMP DO
do l=1,mo_num
do k=1,mo_num
do j=1,l
do i=1,k
if (abs(a1(i,j,k,l)) < mo_integrals_threshold) then
cycle
endif
n_integrals += 1
buffer_value(n_integrals) = a1(i,j,k,l)
!DIR$ FORCEINLINE
call mo_two_e_integrals_index(i,j,k,l,buffer_i(n_integrals))
if (n_integrals == size_buffer) then
call map_append(mo_integrals_erf_map, buffer_i, buffer_value, n_integrals)
n_integrals = 0
endif
enddo
enddo
enddo
enddo
!$OMP END DO
call map_append(mo_integrals_erf_map, buffer_i, buffer_value, n_integrals)
deallocate(buffer_i, buffer_value)
!$OMP END PARALLEL
deallocate (a1)
call map_sort(mo_integrals_erf_map)
call map_unique(mo_integrals_erf_map)
end subroutine
BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_from_ao, (mo_num,mo_num) ]
&BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_exchange_from_ao, (mo_num,mo_num) ]

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@ -6,7 +6,7 @@ size: (becke_numerical_grid.n_points_final_grid,determinants.n_states)
[mu_of_r_potential]
type: character*(32)
doc: type of potential for the mu(r) interaction: can be [ hf| cas_ful | cas_truncated | pure_act]
doc: type of potential for the mu(r) interaction: can be [ hf| cas_full | cas_truncated | pure_act]
interface: ezfio, provider, ocaml
default: hf

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@ -26,7 +26,7 @@
do ipoint = 1, n_points_final_grid
if(mu_of_r_potential.EQ."hf")then
mu_of_r_prov(ipoint,istate) = mu_of_r_hf(ipoint)
else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then
else if(mu_of_r_potential.EQ."cas_full".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then
mu_of_r_prov(ipoint,istate) = mu_of_r_psi_cas(ipoint,istate)
else
print*,'you requested the following mu_of_r_potential'

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@ -9,7 +9,7 @@ program projected_operators
! orbitals coming from core
no_core_density = .True.
touch no_core_density
mu_of_r_potential = "cas_ful"
mu_of_r_potential = "cas_full"
touch mu_of_r_potential
print*,'Using Valence Only functions'
! call test_f_HF_valence_ab

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@ -8,7 +8,7 @@
!
! = \sum_{istate} w(istate) * <Psi_{istate}| a^{\dagger}_{i,alpha} a^{\dagger}_{j,beta} a_{l,beta} a_{k,alpha} |Psi_{istate}>
!
! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
! WHERE ALL ORBITALS (i,j,k,l) BELONG TO ALL OCCUPIED ORBITALS : core, inactive and active
!
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha} * N_{\beta} * 2
!
@ -149,7 +149,7 @@
!
! = \sum_{istate} w(istate) * <Psi_{istate}| a^{\dagger}_{i,alpha} a^{\dagger}_{j,alpha} a_{l,alpha} a_{k,alpha} |Psi_{istate}>
!
! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
! WHERE ALL ORBITALS (i,j,k,l) BELONG TO ALL OCCUPIED ORBITALS : core, inactive and active
!
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha} * (N_{\alpha} - 1)
!
@ -262,7 +262,7 @@
!
! = \sum_{istate} w(istate) * <Psi_{istate}| a^{\dagger}_{i,beta} a^{\dagger}_{j,beta} a_{l,beta} a_{k,beta} |Psi_{istate}>
!
! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
! WHERE ALL ORBITALS (i,j,k,l) BELONG TO ALL OCCUPIED ORBITALS : core, inactive and active
!
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\beta} * (N_{\beta} - 1)
!
@ -376,7 +376,7 @@
! = \sum_{istate} w(istate) * \sum_{sigma,sigma'} <Psi_{istate}| a^{\dagger}_{i,sigma} a^{\dagger'}_{j,sigma} a_{l,sigma'} a_{k,sigma} |Psi_{istate}>
!
!
! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
! WHERE ALL ORBITALS (i,j,k,l) BELONG TO ALL OCCUPIED ORBITALS : core, inactive and active
!
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{elec} * (N_{elec} - 1)
!
@ -619,3 +619,4 @@
!$OMP END PARALLEL
END_PROVIDER

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@ -1,6 +1,6 @@
integer, parameter :: max_dim = 511
integer, parameter :: SIMD_vector = 32
integer, parameter :: N_int_max = 32
integer, parameter :: N_int_max = 128
double precision, parameter :: pi = dacos(-1.d0)
double precision, parameter :: inv_pi = 1.d0/dacos(-1.d0)