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minor modifs

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This commit is contained in:
Emmanuel Giner 2020-09-21 15:38:26 +02:00
parent 03445e1a6e
commit ee267e27e9
7 changed files with 91 additions and 9 deletions
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3
config/gfortran_debug.cfg
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@ -51,7 +51,8 @@ FCFLAGS : -Ofast
# -g : Extra debugging information
#
[DEBUG]
FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
#FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow -finit-real=nan
# OpenMP flags
#################

1
src/basis_correction/print_routine.irp.f
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@ -75,6 +75,7 @@ subroutine print_basis_correction
print*,'**************'
do istate = 1, N_states
write(*, '(A29,X,I3,X,A3,X,F16.10)') ' Average mu(r) , state ',istate,' = ',mu_average_prov(istate)
write(*, '(A29,X,I3,X,A3,X,F16.10)') 'mu_average_trans_corr, state ',istate,' = ',mu_average_trans_corr(istate)
enddo
end

3
src/dft_utils_in_r/mo_in_r.irp.f
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@ -79,7 +79,7 @@
END_DOC
integer :: m
integer :: i,j
mos_grad_in_r_array = 0.d0
mos_grad_in_r_array_tranp = 0.d0
do i = 1, n_points_final_grid
do j = 1, mo_num
do m = 1, 3
@ -126,4 +126,3 @@
enddo
END_PROVIDER

10
src/mo_basis/mos_in_r.irp.f
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@ -12,18 +12,18 @@ subroutine give_all_mos_and_grad_at_r(r,mos_array,mos_grad_array)
implicit none
double precision, intent(in) :: r(3)
double precision, intent(out) :: mos_array(mo_num)
double precision, intent(out) :: mos_grad_array(mo_num,3)
double precision, intent(out) :: mos_grad_array(3,mo_num)
integer :: i,j,k
double precision :: aos_array(ao_num),aos_grad_array(ao_num,3)
double precision :: aos_array(ao_num),aos_grad_array(3,ao_num)
call give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
mos_array=0d0
mos_grad_array=0d0
do j = 1, mo_num
do k=1, ao_num
mos_array(j) += mo_coef(k,j)*aos_array(k)
mos_grad_array(j,1) += mo_coef(k,j)*aos_grad_array(k,1)
mos_grad_array(j,2) += mo_coef(k,j)*aos_grad_array(k,2)
mos_grad_array(j,3) += mo_coef(k,j)*aos_grad_array(k,3)
mos_grad_array(1,j) += mo_coef(k,j)*aos_grad_array(1,k)
mos_grad_array(2,j) += mo_coef(k,j)*aos_grad_array(2,k)
mos_grad_array(3,j) += mo_coef(k,j)*aos_grad_array(3,k)
enddo
enddo
end

4
src/mo_guess/h_core_guess_routine.irp.f
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@ -9,5 +9,7 @@ subroutine hcore_guess
size(mo_one_e_integrals,1), &
size(mo_one_e_integrals,2),label,1,.false.)
call save_mos
SOFT_TOUCH mo_coef mo_label
! SOFT_TOUCH mo_coef mo_label
TOUCH mo_coef mo_label
print*,'mo_one_e_integrals(1,1) = ',mo_one_e_integrals(1,1)
end

67
src/mu_of_r/mu_of_r_conditions.irp.f
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@ -28,6 +28,8 @@
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")then
mu_of_r_prov(ipoint,istate) = mu_of_r_psi_cas(ipoint,istate)
else if(mu_of_r_potential.EQ."transcorr")then
mu_of_r_prov(ipoint,istate) = mu_of_r_transcorr(ipoint,istate)
else
print*,'you requested the following mu_of_r_potential'
print*,mu_of_r_potential
@ -124,6 +126,47 @@
print*,'Time to provide mu_of_r_psi_cas = ',wall1-wall0
END_PROVIDER
BEGIN_PROVIDER [double precision, mu_of_r_transcorr, (n_points_final_grid,N_states) ]
implicit none
BEGIN_DOC
! mu(r) computed with a wave function developped in an active space
!
! corresponds to \sqrt(pi) * (W(0) + 1/4)/3
!
! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals
!
! in the one- and two-body density matrix are excluded
!
!
END_DOC
integer :: ipoint,istate
double precision :: wall0,wall1,f_psi,on_top,w_psi,sqpi
print*,'providing mu_of_r_transcorr ...'
call wall_time(wall0)
sqpi = dsqrt(dacos(-1.d0))
provide f_psi_cas_ab
!$OMP PARALLEL DO &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint,f_psi,on_top,w_psi,istate) &
!$OMP SHARED (n_points_final_grid,mu_of_r_transcorr,f_psi_cas_ab,on_top_cas_mu_r,sqpi,N_states)
do istate = 1, N_states
do ipoint = 1, n_points_final_grid
f_psi = f_psi_cas_ab(ipoint,istate)
on_top = on_top_cas_mu_r(ipoint,istate)
if(on_top.le.1.d-12.or.f_psi.le.0.d0.or.f_psi * on_top.lt.0.d0)then
w_psi = 1.d+10
else
w_psi = f_psi / on_top
endif
mu_of_r_transcorr(ipoint,istate) = (0.25d0 + w_psi) * sqpi / 3.d0
enddo
enddo
!$OMP END PARALLEL DO
call wall_time(wall1)
print*,'Time to provide mu_of_r_transcorr = ',wall1-wall0
END_PROVIDER
BEGIN_PROVIDER [double precision, mu_average_prov, (N_states)]
implicit none
@ -148,3 +191,27 @@
mu_average_prov(istate) = mu_average_prov(istate) / elec_num_grid_becke(istate)
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, mu_average_trans_corr, (N_states)]
implicit none
BEGIN_DOC
! average value of mu(r) weighted with the total one-e density and divised by the number of electrons
!
! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals
!
! in the one- and two-body density matrix are excluded
END_DOC
integer :: ipoint,istate
double precision :: weight,density
mu_average_trans_corr = 0.d0
do istate = 1, N_states
do ipoint = 1, n_points_final_grid
weight =final_weight_at_r_vector(ipoint)
density = one_e_dm_and_grad_alpha_in_r(4,ipoint,istate) &
+ one_e_dm_and_grad_beta_in_r(4,ipoint,istate)
if(mu_of_r_transcorr(ipoint,istate).gt.1.d+09)cycle
mu_average_trans_corr(istate) += mu_of_r_transcorr(ipoint,istate) * weight * density
enddo
mu_average_trans_corr(istate) = mu_average_trans_corr(istate) / elec_num_grid_becke(istate)
enddo
END_PROVIDER

12
src/utils/util.irp.f
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@ -1,3 +1,15 @@
double precision function derf_mu_x(mu,x)
implicit none
include 'utils/constants.include.F'
double precision, intent(in) :: mu,x
if(dabs(x).gt.1.d-6)then
derf_mu_x = derf(mu * x)/x
else
derf_mu_x = inv_sq_pi * 2.d0 * mu * (1.d0 - mu*mu*x*x/3.d0)
endif
end
double precision function binom_func(i,j)
implicit none
BEGIN_DOC