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tc_scf: combined

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This commit is contained in:
Abdallah Ammar 2023-03-04 02:10:45 +01:00
parent 810b623743
commit 10b461f5a2
9 changed files with 1659 additions and 62 deletions
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96
src/tc_scf/diago_vartcfock.irp.f Normal file
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@ -0,0 +1,96 @@
! ---
BEGIN_PROVIDER [ double precision, fock_vartc_eigvec_mo, (mo_num, mo_num)]
implicit none
integer :: i, j
integer :: liwork, lwork, n, info
integer, allocatable :: iwork(:)
double precision, allocatable :: work(:), F(:,:), F_save(:,:)
double precision, allocatable :: diag(:)
PROVIDE mo_r_coef
PROVIDE Fock_matrix_vartc_mo_tot
allocate( F(mo_num,mo_num), F_save(mo_num,mo_num) )
allocate (diag(mo_num) )
do j = 1, mo_num
do i = 1, mo_num
F(i,j) = Fock_matrix_vartc_mo_tot(i,j)
enddo
enddo
! Insert level shift here
do i = elec_beta_num+1, elec_alpha_num
F(i,i) += 0.5d0 * level_shift_tcscf
enddo
do i = elec_alpha_num+1, mo_num
F(i,i) += level_shift_tcscf
enddo
n = mo_num
lwork = 1+6*n + 2*n*n
liwork = 3 + 5*n
allocate(work(lwork))
allocate(iwork(liwork) )
lwork = -1
liwork = -1
F_save = F
call dsyevd('V', 'U', mo_num, F, size(F, 1), diag, work, lwork, iwork, liwork, info)
if (info /= 0) then
print *, irp_here//' DSYEVD failed : ', info
stop 1
endif
lwork = int(work(1))
liwork = iwork(1)
deallocate(iwork)
deallocate(work)
allocate(work(lwork))
allocate(iwork(liwork) )
call dsyevd('V', 'U', mo_num, F, size(F, 1), diag, work, lwork, iwork, liwork, info)
deallocate(iwork)
if (info /= 0) then
F = F_save
call dsyev('V', 'L', mo_num, F, size(F, 1), diag, work, lwork, info)
if (info /= 0) then
print *, irp_here//' DSYEV failed : ', info
stop 1
endif
endif
do i = 1, mo_num
do j = 1, mo_num
fock_vartc_eigvec_mo(j,i) = F(j,i)
enddo
enddo
deallocate(work, F, F_save, diag)
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, fock_vartc_eigvec_ao, (ao_num, mo_num)]
implicit none
PROVIDE mo_r_coef
call dgemm( 'N', 'N', ao_num, mo_num, mo_num, 1.d0 &
, mo_r_coef, size(mo_r_coef, 1), fock_vartc_eigvec_mo, size(fock_vartc_eigvec_mo, 1) &
, 0.d0, fock_vartc_eigvec_ao, size(fock_vartc_eigvec_ao, 1))
END_PROVIDER
! ---

40
src/tc_scf/diis_tcscf.irp.f
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@ -1,17 +1,3 @@
! ---
BEGIN_PROVIDER [ double precision, threshold_DIIS_nonzero_TCSCF ]
implicit none
if(threshold_DIIS_TCSCF == 0.d0) then
threshold_DIIS_nonzero_TCSCF = dsqrt(thresh_tcscf)
else
threshold_DIIS_nonzero_TCSCF = threshold_DIIS_TCSCF
endif
ASSERT(threshold_DIIS_nonzero_TCSCF >= 0.d0)
END_PROVIDER
! ---
@ -100,13 +86,30 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, FQS_SQF_ao, (ao_num, ao_num)]
implicit none
integer :: i, j
double precision, allocatable :: tmp(:,:)
double precision, allocatable :: F(:,:)
allocate(F(ao_num,ao_num))
if(var_tc) then
do i = 1, ao_num
do j = 1, ao_num
F(j,i) = Fock_matrix_vartc_ao_tot(j,i)
enddo
enddo
else
do i = 1, ao_num
do j = 1, ao_num
F(j,i) = Fock_matrix_tc_ao_tot(j,i)
enddo
enddo
endif
allocate(tmp(ao_num,ao_num))
! F x Q
call dgemm( 'N', 'N', ao_num, ao_num, ao_num, 1.d0 &
, Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1), Q_matrix, size(Q_matrix, 1) &
call dgemm( 'N', 'N', ao_num, ao_num, ao_num, 1.d0 &
, F, size(F, 1), Q_matrix, size(Q_matrix, 1) &
, 0.d0, tmp, size(tmp, 1) )
! F x Q x S
@ -121,11 +124,12 @@ BEGIN_PROVIDER [double precision, FQS_SQF_ao, (ao_num, ao_num)]
, 0.d0, tmp, size(tmp, 1) )
! F x Q x S - S x Q x F
call dgemm( 'N', 'N', ao_num, ao_num, ao_num, -1.d0 &
, tmp, size(tmp, 1), Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1) &
call dgemm( 'N', 'N', ao_num, ao_num, ao_num, -1.d0 &
, tmp, size(tmp, 1), F, size(F, 1) &
, 1.d0, FQS_SQF_ao, size(FQS_SQF_ao, 1) )
deallocate(tmp)
deallocate(F)
END_PROVIDER

48
src/tc_scf/fock_tc.irp.f
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@ -18,6 +18,8 @@
double precision :: density, density_a, density_b
double precision :: t0, t1
!print*, ' providing two_e_tc_non_hermit_integral_seq ...'
!call wall_time(t0)
two_e_tc_non_hermit_integral_seq_alpha = 0.d0
two_e_tc_non_hermit_integral_seq_beta = 0.d0
@ -31,6 +33,15 @@
density_b = TCSCF_density_matrix_ao_beta (l,j)
density = density_a + density_b
!! rho(l,j) * < k l| T | i j>
!two_e_tc_non_hermit_integral_seq_alpha(k,i) += density * ao_two_e_tc_tot(l,j,k,i)
!! rho(l,j) * < k l| T | i j>
!two_e_tc_non_hermit_integral_seq_beta (k,i) += density * ao_two_e_tc_tot(l,j,k,i)
!! rho_a(l,j) * < l k| T | i j>
!two_e_tc_non_hermit_integral_seq_alpha(k,i) -= density_a * ao_two_e_tc_tot(k,j,l,i)
!! rho_b(l,j) * < l k| T | i j>
!two_e_tc_non_hermit_integral_seq_beta (k,i) -= density_b * ao_two_e_tc_tot(k,j,l,i)
! rho(l,j) * < k l| T | i j>
two_e_tc_non_hermit_integral_seq_alpha(k,i) += density * ao_two_e_tc_tot(k,i,l,j)
! rho(l,j) * < k l| T | i j>
@ -45,6 +56,8 @@
enddo
enddo
!call wall_time(t1)
!print*, ' wall time for two_e_tc_non_hermit_integral_seq after = ', t1 - t0
END_PROVIDER
@ -67,6 +80,8 @@ END_PROVIDER
double precision :: t0, t1
double precision, allocatable :: tmp_a(:,:), tmp_b(:,:)
!print*, ' providing two_e_tc_non_hermit_integral ...'
!call wall_time(t0)
two_e_tc_non_hermit_integral_alpha = 0.d0
two_e_tc_non_hermit_integral_beta = 0.d0
@ -112,6 +127,8 @@ END_PROVIDER
deallocate(tmp_a, tmp_b)
!$OMP END PARALLEL
!call wall_time(t1)
!print*, ' wall time for two_e_tc_non_hermit_integral after = ', t1 - t0
END_PROVIDER
@ -156,6 +173,14 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_alpha, (mo_num, mo_num) ]
if(bi_ortho) then
!allocate(tmp(ao_num,ao_num))
!tmp = Fock_matrix_tc_ao_alpha
!if(three_body_h_tc) then
! tmp += fock_3e_uhf_ao_a
!endif
!call ao_to_mo_bi_ortho(tmp, size(tmp, 1), Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1))
!deallocate(tmp)
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_alpha, size(Fock_matrix_tc_ao_alpha, 1) &
, Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1) )
if(three_body_h_tc) then
@ -184,6 +209,14 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_beta, (mo_num,mo_num) ]
if(bi_ortho) then
!allocate(tmp(ao_num,ao_num))
!tmp = Fock_matrix_tc_ao_beta
!if(three_body_h_tc) then
! tmp += fock_3e_uhf_ao_b
!endif
!call ao_to_mo_bi_ortho(tmp, size(tmp, 1), Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1))
!deallocate(tmp)
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) &
, Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1) )
if(three_body_h_tc) then
@ -216,10 +249,6 @@ END_PROVIDER
do k = elec_beta_num+1, elec_alpha_num
grad_non_hermit_left = max(grad_non_hermit_left , dabs(Fock_matrix_tc_mo_tot(k,i)))
grad_non_hermit_right = max(grad_non_hermit_right, dabs(Fock_matrix_tc_mo_tot(i,k)))
!grad_non_hermit_left += dabs(Fock_matrix_tc_mo_tot(k,i))
!grad_non_hermit_right += dabs(Fock_matrix_tc_mo_tot(i,k))
!grad_non_hermit_left += Fock_matrix_tc_mo_tot(k,i) * Fock_matrix_tc_mo_tot(k,i)
!grad_non_hermit_right += Fock_matrix_tc_mo_tot(i,k) * Fock_matrix_tc_mo_tot(i,k)
enddo
enddo
@ -227,10 +256,6 @@ END_PROVIDER
do k = elec_alpha_num+1, mo_num
grad_non_hermit_left = max(grad_non_hermit_left , dabs(Fock_matrix_tc_mo_tot(k,i)))
grad_non_hermit_right = max(grad_non_hermit_right, dabs(Fock_matrix_tc_mo_tot(i,k)))
!grad_non_hermit_left += dabs(Fock_matrix_tc_mo_tot(k,i))
!grad_non_hermit_right += dabs(Fock_matrix_tc_mo_tot(i,k))
grad_non_hermit_left += Fock_matrix_tc_mo_tot(k,i) * Fock_matrix_tc_mo_tot(k,i)
grad_non_hermit_right += Fock_matrix_tc_mo_tot(i,k) * Fock_matrix_tc_mo_tot(i,k)
enddo
enddo
@ -238,15 +263,10 @@ END_PROVIDER
do k = elec_alpha_num+1, mo_num
grad_non_hermit_left = max(grad_non_hermit_left , dabs(Fock_matrix_tc_mo_tot(k,i)))
grad_non_hermit_right = max(grad_non_hermit_right, dabs(Fock_matrix_tc_mo_tot(i,k)))
!grad_non_hermit_left += dabs(Fock_matrix_tc_mo_tot(k,i))
!grad_non_hermit_right += dabs(Fock_matrix_tc_mo_tot(i,k))
grad_non_hermit_left += Fock_matrix_tc_mo_tot(k,i) * Fock_matrix_tc_mo_tot(k,i)
grad_non_hermit_right += Fock_matrix_tc_mo_tot(i,k) * Fock_matrix_tc_mo_tot(i,k)
enddo
enddo
!grad_non_hermit = dsqrt(grad_non_hermit_left) + dsqrt(grad_non_hermit_right)
grad_non_hermit = grad_non_hermit_left + grad_non_hermit_right
grad_non_hermit = max(grad_non_hermit_left, grad_non_hermit_right)
END_PROVIDER

287
src/tc_scf/fock_vartc.irp.f Normal file
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@ -0,0 +1,287 @@
! ---
BEGIN_PROVIDER [ double precision, two_e_vartc_integral_alpha, (ao_num, ao_num)]
&BEGIN_PROVIDER [ double precision, two_e_vartc_integral_beta , (ao_num, ao_num)]
implicit none
integer :: i, j, k, l
double precision :: density, density_a, density_b, I_coul, I_kjli
double precision :: t0, t1
double precision, allocatable :: tmp_a(:,:), tmp_b(:,:)
two_e_vartc_integral_alpha = 0.d0
two_e_vartc_integral_beta = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l, density_a, density_b, density, tmp_a, tmp_b, I_coul, I_kjli) &
!$OMP SHARED (ao_num, TCSCF_density_matrix_ao_alpha, TCSCF_density_matrix_ao_beta, ao_two_e_vartc_tot, &
!$OMP two_e_vartc_integral_alpha, two_e_vartc_integral_beta)
allocate(tmp_a(ao_num,ao_num), tmp_b(ao_num,ao_num))
tmp_a = 0.d0
tmp_b = 0.d0
!$OMP DO
do j = 1, ao_num
do l = 1, ao_num
density_a = TCSCF_density_matrix_ao_alpha(l,j)
density_b = TCSCF_density_matrix_ao_beta (l,j)
density = density_a + density_b
do i = 1, ao_num
do k = 1, ao_num
I_coul = density * ao_two_e_vartc_tot(k,i,l,j)
I_kjli = ao_two_e_vartc_tot(k,j,l,i)
tmp_a(k,i) += I_coul - density_a * I_kjli
tmp_b(k,i) += I_coul - density_b * I_kjli
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do i = 1, ao_num
do j = 1, ao_num
two_e_vartc_integral_alpha(j,i) += tmp_a(j,i)
two_e_vartc_integral_beta (j,i) += tmp_b(j,i)
enddo
enddo
!$OMP END CRITICAL
deallocate(tmp_a, tmp_b)
!$OMP END PARALLEL
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_ao_alpha, (ao_num, ao_num)]
implicit none
Fock_matrix_vartc_ao_alpha = ao_one_e_integrals_tc_tot + two_e_vartc_integral_alpha
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_ao_beta, (ao_num, ao_num)]
implicit none
Fock_matrix_vartc_ao_beta = ao_one_e_integrals_tc_tot + two_e_vartc_integral_beta
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_mo_alpha, (mo_num, mo_num) ]
implicit none
call ao_to_mo_bi_ortho( Fock_matrix_vartc_ao_alpha, size(Fock_matrix_vartc_ao_alpha, 1) &
, Fock_matrix_vartc_mo_alpha, size(Fock_matrix_vartc_mo_alpha, 1) )
if(three_body_h_tc) then
Fock_matrix_vartc_mo_alpha += fock_3e_uhf_mo_a
endif
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_mo_beta, (mo_num,mo_num) ]
implicit none
call ao_to_mo_bi_ortho( Fock_matrix_vartc_ao_beta, size(Fock_matrix_vartc_ao_beta, 1) &
, Fock_matrix_vartc_mo_beta, size(Fock_matrix_vartc_mo_beta, 1) )
if(three_body_h_tc) then
Fock_matrix_vartc_mo_beta += fock_3e_uhf_mo_b
endif
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, grad_vartc]
implicit none
integer :: i, k
double precision :: grad_left, grad_right
grad_left = 0.d0
grad_right = 0.d0
do i = 1, elec_beta_num ! doc --> SOMO
do k = elec_beta_num+1, elec_alpha_num
grad_left = max(grad_left , dabs(Fock_matrix_vartc_mo_tot(k,i)))
grad_right = max(grad_right, dabs(Fock_matrix_vartc_mo_tot(i,k)))
enddo
enddo
do i = 1, elec_beta_num ! doc --> virt
do k = elec_alpha_num+1, mo_num
grad_left = max(grad_left , dabs(Fock_matrix_vartc_mo_tot(k,i)))
grad_right = max(grad_right, dabs(Fock_matrix_vartc_mo_tot(i,k)))
enddo
enddo
do i = elec_beta_num+1, elec_alpha_num ! SOMO --> virt
do k = elec_alpha_num+1, mo_num
grad_left = max(grad_left , dabs(Fock_matrix_vartc_mo_tot(k,i)))
grad_right = max(grad_right, dabs(Fock_matrix_vartc_mo_tot(i,k)))
enddo
enddo
grad_vartc = grad_left + grad_right
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_ao_tot, (ao_num, ao_num) ]
implicit none
call mo_to_ao_bi_ortho( Fock_matrix_vartc_mo_tot, size(Fock_matrix_vartc_mo_tot, 1) &
, Fock_matrix_vartc_ao_tot, size(Fock_matrix_vartc_ao_tot, 1) )
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_mo_tot, (mo_num,mo_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_diag_mo_tot, (mo_num)]
implicit none
integer :: i, j, n
if(elec_alpha_num == elec_beta_num) then
Fock_matrix_vartc_mo_tot = Fock_matrix_vartc_mo_alpha
else
do j = 1, elec_beta_num
! F-K
do i = 1, elec_beta_num !CC
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
- (Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
enddo
! F+K/2
do i = elec_beta_num+1, elec_alpha_num !CA
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
+ 0.5d0*(Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
enddo
! F
do i = elec_alpha_num+1, mo_num !CV
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))
enddo
enddo
do j = elec_beta_num+1, elec_alpha_num
! F+K/2
do i = 1, elec_beta_num !AC
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
+ 0.5d0*(Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
enddo
! F
do i = elec_beta_num+1, elec_alpha_num !AA
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))
enddo
! F-K/2
do i = elec_alpha_num+1, mo_num !AV
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
- 0.5d0*(Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
enddo
enddo
do j = elec_alpha_num+1, mo_num
! F
do i = 1, elec_beta_num !VC
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))
enddo
! F-K/2
do i = elec_beta_num+1, elec_alpha_num !VA
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
- 0.5d0*(Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
enddo
! F+K
do i = elec_alpha_num+1, mo_num !VV
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j)) &
+ (Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
enddo
enddo
if(three_body_h_tc)then
! C-O
do j = 1, elec_beta_num
do i = elec_beta_num+1, elec_alpha_num
Fock_matrix_vartc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
Fock_matrix_vartc_mo_tot(j,i) += 0.5d0*(fock_a_tot_3e_bi_orth(j,i) + fock_b_tot_3e_bi_orth(j,i))
enddo
enddo
! C-V
do j = 1, elec_beta_num
do i = elec_alpha_num+1, mo_num
Fock_matrix_vartc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
Fock_matrix_vartc_mo_tot(j,i) += 0.5d0*(fock_a_tot_3e_bi_orth(j,i) + fock_b_tot_3e_bi_orth(j,i))
enddo
enddo
! O-V
do j = elec_beta_num+1, elec_alpha_num
do i = elec_alpha_num+1, mo_num
Fock_matrix_vartc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
Fock_matrix_vartc_mo_tot(j,i) += 0.5d0*(fock_a_tot_3e_bi_orth(j,i) + fock_b_tot_3e_bi_orth(j,i))
enddo
enddo
endif
endif
do i = 1, mo_num
Fock_matrix_vartc_diag_mo_tot(i) = Fock_matrix_vartc_mo_tot(i,i)
enddo
if(frozen_orb_scf)then
integer :: iorb, jorb
do i = 1, n_core_orb
iorb = list_core(i)
do j = 1, n_act_orb
jorb = list_act(j)
Fock_matrix_vartc_mo_tot(iorb,jorb) = 0.d0
Fock_matrix_vartc_mo_tot(jorb,iorb) = 0.d0
enddo
enddo
endif
if(no_oa_or_av_opt)then
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_inact_orb
jorb = list_inact(j)
Fock_matrix_vartc_mo_tot(iorb,jorb) = 0.d0
Fock_matrix_vartc_mo_tot(jorb,iorb) = 0.d0
enddo
do j = 1, n_virt_orb
jorb = list_virt(j)
Fock_matrix_vartc_mo_tot(iorb,jorb) = 0.d0
Fock_matrix_vartc_mo_tot(jorb,iorb) = 0.d0
enddo
do j = 1, n_core_orb
jorb = list_core(j)
Fock_matrix_vartc_mo_tot(iorb,jorb) = 0.d0
Fock_matrix_vartc_mo_tot(jorb,iorb) = 0.d0
enddo
enddo
endif
!call check_sym(Fock_matrix_vartc_mo_tot, mo_num)
!do i = 1, mo_num
! write(*,'(100(F15.8, I4))') Fock_matrix_vartc_mo_tot(i,:)
!enddo
END_PROVIDER
! ---

72
src/tc_scf/rh_tcscf_diis.irp.f
View File

@ -21,7 +21,7 @@ subroutine rh_tcscf_diis()
dim_DIIS = 0
g_delta_th = 1d0
er_delta_th = 1d0
rate_th = 100.d0 !0.01d0 !0.2d0
rate_th = 0.1d0
allocate(mo_r_coef_save(ao_num,mo_num), mo_l_coef_save(ao_num,mo_num))
mo_l_coef_save = 0.d0
@ -38,17 +38,25 @@ subroutine rh_tcscf_diis()
PROVIDE level_shift_TCSCF
PROVIDE mo_l_coef mo_r_coef
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
'====', '================', '================', '================', '================', '================' &
, '================', '================', '================', '====', '========'
!write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
! '====', '================', '================', '================', '================', '================' &
! , '================', '================', '================', '====', '========'
!write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
! ' it ', ' SCF TC Energy ', ' E(1e) ', ' E(2e) ', ' E(3e) ', ' energy diff ' &
! , ' gradient ', ' DIIS error ', ' level shift ', 'DIIS', ' WT (m)'
!write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
! '====', '================', '================', '================', '================', '================' &
! , '================', '================', '================', '====', '========'
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
'====', '================', '================', '================', '================', '================' &
, '================', '================', '====', '========'
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
' it ', ' SCF TC Energy ', ' E(1e) ', ' E(2e) ', ' E(3e) ', ' energy diff ' &
, ' gradient ', ' DIIS error ', ' level shift ', 'DIIS', ' WT (m)'
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
, ' DIIS error ', ' level shift ', 'DIIS', ' WT (m)'
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
'====', '================', '================', '================', '================', '================' &
, '================', '================', '================', '====', '========'
, '================', '================', '====', '========'
! first iteration (HF orbitals)
@ -61,23 +69,26 @@ subroutine rh_tcscf_diis()
if(three_body_h_tc) then
etc_3e = diag_three_elem_hf
endif
tc_grad = grad_non_hermit
!tc_grad = grad_non_hermit
er_DIIS = maxval(abs(FQS_SQF_mo))
e_delta = dabs(etc_tot - e_save)
e_save = etc_tot
g_save = tc_grad
!g_save = tc_grad
er_save = er_DIIS
call wall_time(t1)
write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, tc_grad, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
!write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
! it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, tc_grad, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
! ---
PROVIDE FQS_SQF_ao Fock_matrix_tc_ao_tot
do while((tc_grad .gt. dsqrt(thresh_tcscf)) .and. (er_DIIS .gt. threshold_DIIS_nonzero_TCSCF))
!do while((tc_grad .gt. dsqrt(thresh_tcscf)) .and. (er_DIIS .gt. dsqrt(thresh_tcscf)))
do while(er_DIIS .gt. dsqrt(thresh_tcscf))
call wall_time(t0)
@ -118,12 +129,10 @@ subroutine rh_tcscf_diis()
! ---
g_delta = grad_non_hermit - g_save
!g_delta = grad_non_hermit - g_save
er_delta = maxval(abs(FQS_SQF_mo)) - er_save
!if((g_delta > rate_th * g_delta_th) .and. (er_delta > rate_th * er_delta_th) .and. (it > 1)) then
if((g_delta > rate_th * g_delta_th) .and. (it > 1)) then
!if((g_delta > 0.d0) .and. (it > 1)) then
if((er_delta > rate_th * er_save) .and. (it > 1)) then
Fock_matrix_tc_ao_tot(1:ao_num,1:ao_num) = F_DIIS(1:ao_num,1:ao_num,index_dim_DIIS)
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1) &
@ -140,15 +149,16 @@ subroutine rh_tcscf_diis()
! ---
g_delta = grad_non_hermit - g_save
!g_delta = grad_non_hermit - g_save
er_delta = maxval(abs(FQS_SQF_mo)) - er_save
mo_l_coef_save(1:ao_num,1:mo_num) = mo_l_coef(1:ao_num,1:mo_num)
mo_r_coef_save(1:ao_num,1:mo_num) = mo_r_coef(1:ao_num,1:mo_num)
!do while((g_delta > rate_th * g_delta_th) .and. (er_delta > rate_th * er_delta_th) .and. (it > 1))
do while((g_delta > rate_th * g_delta_th) .and. (it > 1))
print *, ' big or bad step : ', g_delta, rate_th * g_delta_th
do while((er_delta > rate_th * er_save) .and. (it > 1))
print *, ' big or bad step '
!print *, g_delta , rate_th * g_save
print *, er_delta, rate_th * er_save
mo_l_coef(1:ao_num,1:mo_num) = mo_l_coef_save(1:ao_num,1:mo_num)
mo_r_coef(1:ao_num,1:mo_num) = mo_r_coef_save(1:ao_num,1:mo_num)
@ -165,7 +175,7 @@ subroutine rh_tcscf_diis()
!call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
TOUCH mo_l_coef mo_r_coef
g_delta = grad_non_hermit - g_save
!g_delta = grad_non_hermit - g_save
er_delta = maxval(abs(FQS_SQF_mo)) - er_save
if(level_shift_TCSCF - level_shift_save > 40.d0) then
@ -189,25 +199,27 @@ subroutine rh_tcscf_diis()
if(three_body_h_tc) then
etc_3e = diag_three_elem_hf
endif
tc_grad = grad_non_hermit
!tc_grad = grad_non_hermit
er_DIIS = maxval(abs(FQS_SQF_mo))
e_delta = dabs(etc_tot - e_save)
g_delta = tc_grad - g_save
!g_delta = tc_grad - g_save
er_delta = er_DIIS - er_save
e_save = etc_tot
g_save = tc_grad
!g_save = tc_grad
level_shift_save = level_shift_TCSCF
er_save = er_DIIS
g_delta_th = dabs(tc_grad) ! g_delta)
!g_delta_th = dabs(tc_grad) ! g_delta)
er_delta_th = dabs(er_DIIS) !er_delta)
call wall_time(t1)
write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, tc_grad, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
!write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
! it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, tc_grad, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
if(g_delta .lt. 0.d0) then
if(er_delta .lt. 0.d0) then
call ezfio_set_tc_scf_bitc_energy(etc_tot)
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)

89
src/tc_scf/rh_vartcscf_simple.irp.f Normal file
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@ -0,0 +1,89 @@
! ---
subroutine rh_vartcscf_simple()
implicit none
integer :: i, j, it, dim_DIIS
double precision :: t0, t1
double precision :: e_save, e_delta, rho_delta
double precision :: etc_tot, etc_1e, etc_2e, etc_3e
double precision :: er_DIIS
it = 0
e_save = 0.d0
dim_DIIS = 0
! ---
PROVIDE level_shift_tcscf
PROVIDE mo_r_coef
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
'====', '================', '================', '================', '================', '================' &
, '================', '================', '====', '========'
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
' it ', ' SCF TC Energy ', ' E(1e) ', ' E(2e) ', ' E(3e) ', ' energy diff ' &
, ' DIIS error ', ' level shift ', 'DIIS', ' WT (m)'
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
'====', '================', '================', '================', '================', '================' &
, '================', '================', '====', '========'
! first iteration (HF orbitals)
call wall_time(t0)
etc_tot = VARTC_HF_energy
etc_1e = VARTC_HF_one_e_energy
etc_2e = VARTC_HF_two_e_energy
etc_3e = 0.d0
if(three_body_h_tc) then
etc_3e = diag_three_elem_hf
endif
er_DIIS = maxval(abs(FQS_SQF_mo))
e_delta = dabs(etc_tot - e_save)
e_save = etc_tot
call wall_time(t1)
write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
do while(er_DIIS .gt. dsqrt(thresh_tcscf))
call wall_time(t0)
it += 1
if(it > n_it_tcscf_max) then
print *, ' max of TCSCF iterations is reached ', n_it_TCSCF_max
stop
endif
mo_r_coef = fock_vartc_eigvec_ao
mo_l_coef = mo_r_coef
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
TOUCH mo_l_coef mo_r_coef
etc_tot = VARTC_HF_energy
etc_1e = VARTC_HF_one_e_energy
etc_2e = VARTC_HF_two_e_energy
etc_3e = 0.d0
if(three_body_h_tc) then
etc_3e = diag_three_elem_hf
endif
er_DIIS = maxval(abs(FQS_SQF_mo))
e_delta = dabs(etc_tot - e_save)
e_save = etc_tot
call ezfio_set_tc_scf_bitc_energy(etc_tot)
call wall_time(t1)
write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
enddo
print *, ' VAR-TCSCF Simple converged !'
end
! ---

1
src/tc_scf/tc_scf.irp.f
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@ -73,3 +73,4 @@ subroutine create_guess()
end subroutine create_guess
! ---

29
src/tc_scf/tc_scf_energy.irp.f
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@ -30,5 +30,34 @@
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, VARTC_HF_energy]
&BEGIN_PROVIDER [ double precision, VARTC_HF_one_e_energy]
&BEGIN_PROVIDER [ double precision, VARTC_HF_two_e_energy]
implicit none
integer :: i, j
PROVIDE mo_r_coef
VARTC_HF_energy = nuclear_repulsion
VARTC_HF_one_e_energy = 0.d0
VARTC_HF_two_e_energy = 0.d0
do j = 1, ao_num
do i = 1, ao_num
VARTC_HF_two_e_energy += 0.5d0 * ( two_e_vartc_integral_alpha(i,j) * TCSCF_density_matrix_ao_alpha(i,j) &
+ two_e_vartc_integral_beta (i,j) * TCSCF_density_matrix_ao_beta (i,j) )
VARTC_HF_one_e_energy += ao_one_e_integrals_tc_tot(i,j) &
* (TCSCF_density_matrix_ao_alpha(i,j) + TCSCF_density_matrix_ao_beta (i,j) )
enddo
enddo
VARTC_HF_energy += VARTC_HF_one_e_energy + VARTC_HF_two_e_energy
VARTC_HF_energy += diag_three_elem_hf
END_PROVIDER
! ---

1059
src/tc_scf/test_int.irp.f Normal file
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File diff suppressed because it is too large Load Diff