Commit feb559f3 authored by Marco Govoni's avatar Marco Govoni
Browse files

Switched to apply_operator

parent ce47a54e
...@@ -53,7 +53,6 @@ SUBROUTINE davidson_diago_gamma ( ) ...@@ -53,7 +53,6 @@ SUBROUTINE davidson_diago_gamma ( )
USE wstat_tools, ONLY : diagox,serial_diagox,build_hr,symm_hr_distr,redistribute_vr_distr,& USE wstat_tools, ONLY : diagox,serial_diagox,build_hr,symm_hr_distr,redistribute_vr_distr,&
& update_with_vr_distr,refresh_with_vr_distr & update_with_vr_distr,refresh_with_vr_distr
USE types_coulomb, ONLY : pot3D USE types_coulomb, ONLY : pot3D
USE dfpt_module, ONLY : dfpt
! !
IMPLICIT NONE IMPLICIT NONE
! !
...@@ -193,7 +192,7 @@ SUBROUTINE davidson_diago_gamma ( ) ...@@ -193,7 +192,7 @@ SUBROUTINE davidson_diago_gamma ( )
ENDDO ENDDO
! !
pccg_res_tr2 = -1._DP pccg_res_tr2 = -1._DP
CALL dfpt ( mloc, dvg(1,mstart), dng(1,mstart), pccg_res_tr2 ) CALL apply_operator ( mloc, dvg(1,mstart), dng(1,mstart), pccg_res_tr2 )
dav_iter = -1 dav_iter = -1
CALL wstat_restart_write( dav_iter, notcnv, nbase, ew, hr_distr, vr_distr) CALL wstat_restart_write( dav_iter, notcnv, nbase, ew, hr_distr, vr_distr)
! !
...@@ -230,7 +229,7 @@ SUBROUTINE davidson_diago_gamma ( ) ...@@ -230,7 +229,7 @@ SUBROUTINE davidson_diago_gamma ( )
ENDDO ENDDO
! !
pccg_res_tr2 = MIN(0.01_DP,1000000._DP*tr2_dfpt) pccg_res_tr2 = MIN(0.01_DP,1000000._DP*tr2_dfpt)
CALL dfpt ( mloc, dvg(1,mstart), dng(1,mstart), pccg_res_tr2 ) CALL apply_operator ( mloc, dvg(1,mstart), dng(1,mstart), pccg_res_tr2 )
! !
! </ EXTRA STEP > ! </ EXTRA STEP >
! !
...@@ -325,7 +324,7 @@ SUBROUTINE davidson_diago_gamma ( ) ...@@ -325,7 +324,7 @@ SUBROUTINE davidson_diago_gamma ( )
! Apply operator with DFPT ! Apply operator with DFPT
! !
pccg_res_tr2 = tr2_dfpt pccg_res_tr2 = tr2_dfpt
CALL dfpt ( mloc, dvg(1,mstart), dng(1,mstart), pccg_res_tr2 ) CALL apply_operator ( mloc, dvg(1,mstart), dng(1,mstart), pccg_res_tr2 )
! !
! ... update the reduced hamiltonian ! ... update the reduced hamiltonian
! !
...@@ -473,7 +472,6 @@ SUBROUTINE davidson_diago_k ( ) ...@@ -473,7 +472,6 @@ SUBROUTINE davidson_diago_k ( )
& update_with_vr_distr,refresh_with_vr_distr & update_with_vr_distr,refresh_with_vr_distr
USE types_bz_grid, ONLY : q_grid USE types_bz_grid, ONLY : q_grid
USE types_coulomb, ONLY : pot3D USE types_coulomb, ONLY : pot3D
USE dfpt_module, ONLY : dfpt
! !
IMPLICIT NONE IMPLICIT NONE
! !
...@@ -666,7 +664,7 @@ SUBROUTINE davidson_diago_k ( ) ...@@ -666,7 +664,7 @@ SUBROUTINE davidson_diago_k ( )
! !
pccg_res_tr2 = -1._DP pccg_res_tr2 = -1._DP
! !
CALL dfpt ( mloc, dvg(1,mstart), dng(1,mstart), pccg_res_tr2, iq ) CALL apply_operator ( mloc, dvg(1,mstart), dng(1,mstart), pccg_res_tr2, iq )
dav_iter = -1 dav_iter = -1
CALL wstat_restart_write( dav_iter, notcnv, nbase, ew, hr_distr, vr_distr, iq) CALL wstat_restart_write( dav_iter, notcnv, nbase, ew, hr_distr, vr_distr, iq)
! !
...@@ -706,7 +704,7 @@ SUBROUTINE davidson_diago_k ( ) ...@@ -706,7 +704,7 @@ SUBROUTINE davidson_diago_k ( )
! !
pccg_res_tr2 = MIN(0.01_DP,1000000._DP*tr2_dfpt) pccg_res_tr2 = MIN(0.01_DP,1000000._DP*tr2_dfpt)
! !
CALL dfpt ( mloc, dvg(1,mstart), dng(1,mstart), pccg_res_tr2, iq ) CALL apply_operator ( mloc, dvg(1,mstart), dng(1,mstart), pccg_res_tr2, iq )
! !
! </ EXTRA STEP > ! </ EXTRA STEP >
! !
...@@ -802,7 +800,7 @@ SUBROUTINE davidson_diago_k ( ) ...@@ -802,7 +800,7 @@ SUBROUTINE davidson_diago_k ( )
! !
pccg_res_tr2 = tr2_dfpt pccg_res_tr2 = tr2_dfpt
! !
CALL dfpt ( mloc, dvg(1,mstart), dng(1,mstart), pccg_res_tr2, iq ) CALL apply_operator ( mloc, dvg(1,mstart), dng(1,mstart), pccg_res_tr2, iq )
! !
! ... update the reduced hamiltonian ! ... update the reduced hamiltonian
! !
......
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