LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00
Code Issues Releases Wiki Activity

Fixed for new IRPF90

Browse Source
This commit is contained in:
Anthony Scemama 2017-05-16 16:58:24 +02:00
parent 05df6784da
commit e1dbd6795d
4 changed files with 298 additions and 301 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
config/gfortran_debug.cfg
View File

@ -10,7 +10,7 @@
# #
# #
[COMMON] [COMMON]
FC : gfortran -g -ffree-line-length-none -I . -static-libgcc FC : gfortran -g -ffree-line-length-none -I .
LAPACK_LIB : -llapack -lblas LAPACK_LIB : -llapack -lblas
IRPF90 : irpf90 IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 IRPF90_FLAGS : --ninja --align=32

2
config/travis.cfg
View File

@ -51,7 +51,7 @@ FCFLAGS : -Ofast
# -g : Extra debugging information # -g : Extra debugging information
# #
[DEBUG] [DEBUG]
FCFLAGS : -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
# OpenMP flags # OpenMP flags
################# #################

129
plugins/loc_cele/loc_cele.irp.f
View File

@ -1,4 +1,4 @@
program loc_rasorb program loc_rasorb
implicit none implicit none
@ -23,7 +23,7 @@
double precision :: cmo(id1,id1,1),cmoref(id1,id1,1),newcmo(id1,id1,1) double precision :: cmo(id1,id1,1),cmoref(id1,id1,1),newcmo(id1,id1,1)
double precision ::s(id1,id1,1),dum,ddum(id1,id1),ovl(id1,id1) double precision :: s(id1,id1,1),dum,ddum(id1,id1),ovl(id1,id1)
double precision :: w(id1),work(3*id1),t(id1,id1),wi(id1,id1) double precision :: w(id1),work(3*id1),t(id1,id1),wi(id1,id1)
@ -43,7 +43,7 @@
print*,'Entering in the loc program' print*,'Entering in the loc program'
! read(5,*) z54 ! read(5,*) z54
print*,'before = ' print*,'before = '
accu_norm = 0.d0 accu_norm = 0.d0
do i =1,mo_tot_num do i =1,mo_tot_num
@ -106,61 +106,61 @@
cmoref(15,1,1) = 1.d0 ! cmoref(15,1,1) = 1.d0 !
cmoref(14,2,1) = 1.d0 ! cmoref(14,2,1) = 1.d0 !
! ESATRIENE with 3 bonding and anti bonding orbitals ! ESATRIENE with 3 bonding and anti bonding orbitals
! First bonding orbital for esa ! First bonding orbital for esa
! cmoref(7,1,1) = 1.d0 ! ! cmoref(7,1,1) = 1.d0 !
! cmoref(26,1,1) = 1.d0 ! ! cmoref(26,1,1) = 1.d0 !
! Second bonding orbital for esa ! Second bonding orbital for esa
! cmoref(45,2,1) = 1.d0 ! ! cmoref(45,2,1) = 1.d0 !
! cmoref(64,2,1) = 1.d0 ! ! cmoref(64,2,1) = 1.d0 !
! Third bonding orbital for esa ! Third bonding orbital for esa
! cmoref(83,3,1) = 1.d0 ! ! cmoref(83,3,1) = 1.d0 !
! cmoref(102,3,1) = 1.d0 ! ! cmoref(102,3,1) = 1.d0 !
! First anti bonding orbital for esa ! First anti bonding orbital for esa
! cmoref(7,4,1) = 1.d0 ! ! cmoref(7,4,1) = 1.d0 !
! cmoref(26,4,1) = -1.d0 ! ! cmoref(26,4,1) = -1.d0 !
! Second anti bonding orbital for esa ! Second anti bonding orbital for esa
! cmoref(45,5,1) = 1.d0 ! ! cmoref(45,5,1) = 1.d0 !
! cmoref(64,5,1) = -1.d0 ! ! cmoref(64,5,1) = -1.d0 !
! Third anti bonding orbital for esa ! Third anti bonding orbital for esa
! cmoref(83,6,1) = 1.d0 ! ! cmoref(83,6,1) = 1.d0 !
! cmoref(102,6,1) = -1.d0 ! ! cmoref(102,6,1) = -1.d0 !
! ESATRIENE with 2 bonding and anti bonding orbitals ! ESATRIENE with 2 bonding and anti bonding orbitals
! AND 2 radical orbitals ! AND 2 radical orbitals
! First radical orbital ! First radical orbital
! cmoref(7,1,1) = 1.d0 ! ! cmoref(7,1,1) = 1.d0 !
! First bonding orbital ! First bonding orbital
! cmoref(26,2,1) = 1.d0 ! ! cmoref(26,2,1) = 1.d0 !
! cmoref(45,2,1) = 1.d0 ! ! cmoref(45,2,1) = 1.d0 !
! Second bonding orbital ! Second bonding orbital
! cmoref(64,3,1) = 1.d0 ! ! cmoref(64,3,1) = 1.d0 !
! cmoref(83,3,1) = 1.d0 ! ! cmoref(83,3,1) = 1.d0 !
! Second radical orbital for esa ! Second radical orbital for esa
! cmoref(102,4,1) = 1.d0 ! ! cmoref(102,4,1) = 1.d0 !
! First anti bonding orbital for esa ! First anti bonding orbital for esa
! cmoref(26,5,1) = 1.d0 ! ! cmoref(26,5,1) = 1.d0 !
! cmoref(45,5,1) =-1.d0 ! ! cmoref(45,5,1) =-1.d0 !
! Second anti bonding orbital for esa ! Second anti bonding orbital for esa
! cmoref(64,6,1) = 1.d0 ! ! cmoref(64,6,1) = 1.d0 !
! cmoref(83,6,1) =-1.d0 ! ! cmoref(83,6,1) =-1.d0 !
! ESATRIENE with 1 central bonding and anti bonding orbitals ! ESATRIENE with 1 central bonding and anti bonding orbitals
! AND 4 radical orbitals ! AND 4 radical orbitals
! First radical orbital ! First radical orbital
cmoref(7,1,1) = 1.d0 ! cmoref(7,1,1) = 1.d0 !
! Second radical orbital ! Second radical orbital
cmoref(26,2,1) = 1.d0 ! cmoref(26,2,1) = 1.d0 !
! First bonding orbital ! First bonding orbital
cmoref(45,3,1) = 1.d0 ! cmoref(45,3,1) = 1.d0 !
cmoref(64,3,1) = 1.d0 ! cmoref(64,3,1) = 1.d0 !
! Third radical orbital for esa ! Third radical orbital for esa
cmoref(83,4,1) = 1.d0 ! cmoref(83,4,1) = 1.d0 !
! Fourth radical orbital for esa ! Fourth radical orbital for esa
cmoref(102,5,1) = 1.d0 ! cmoref(102,5,1) = 1.d0 !
! First anti bonding orbital ! First anti bonding orbital
cmoref(45,6,1) = 1.d0 ! cmoref(45,6,1) = 1.d0 !
cmoref(64,6,1) =-1.d0 ! cmoref(64,6,1) =-1.d0 !
@ -208,7 +208,7 @@
! do i=1,nmo(isym) ! do i=1,nmo(isym)
do j=1,nrot(isym) do j=1,nrot(isym)
do i=1,ao_num do i=1,ao_num
ddum(i,j)=0.d0 ddum(i,j)=0.d0
@ -227,7 +227,7 @@
ovl(i,j)=0.d0 ovl(i,j)=0.d0
do k=1,ao_num do k=1,ao_num
! do k=1,mo_tot_num ! do k=1,mo_tot_num
ovl(i,j)=ovl(i,j)+cmoref(k,i,isym)*ddum(k,j) ovl(i,j)=ovl(i,j)+cmoref(k,i,isym)*ddum(k,j)
@ -245,19 +245,19 @@
do i=1,nrot(isym) do i=1,nrot(isym)
do j=1,ao_num do j=1,ao_num
! write (6,*) 'isym,',isym,nrot(isym),nmo(isym) ! write (6,*) 'isym,',isym,nrot(isym),nmo(isym)
newcmo(j,irot(i,isym),isym)=0.d0 newcmo(j,irot(i,isym),isym)=0.d0
do k=1,nrot(isym) do k=1,nrot(isym)
newcmo(j,irot(i,isym),isym)=newcmo(j,irot(i,isym),isym) + cmo(j,irot(k,isym),isym)*t(k,i) newcmo(j,irot(i,isym),isym)=newcmo(j,irot(i,isym),isym) + cmo(j,irot(k,isym),isym)*t(k,i)
enddo enddo
enddo enddo
enddo enddo
! if(dabs(newcmo(3,19,1) - mo_coef(3,19)) .gt.1.d-10 )then ! if(dabs(newcmo(3,19,1) - mo_coef(3,19)) .gt.1.d-10 )then
! print*,'Something wrong bitch !!' ! print*,'Something wrong bitch !!'
! print*,'newcmo(3,19,1) = ',newcmo(3,19,1) ! print*,'newcmo(3,19,1) = ',newcmo(3,19,1)
! print*,'mo_coef(3,19) = ',mo_coef(3,19) ! print*,'mo_coef(3,19) = ',mo_coef(3,19)
! stop ! stop
! endif ! endif
@ -266,7 +266,7 @@
10 format (4E19.12) 10 format (4E19.12)
! Now we copyt the newcmo into the mo_coef ! Now we copyt the newcmo into the mo_coef
mo_coef = 0.d0 mo_coef = 0.d0
do isym=1,nsym do isym=1,nsym
@ -276,11 +276,11 @@
enddo enddo
enddo enddo
enddo enddo
! pause ! pause
! we say that it hase been touched, and valid and that everything that ! we say that it hase been touched, and valid and that everything that
! depends on mo_coef must not be reprovided ! depends on mo_coef must not be reprovided
double precision :: accu_norm double precision :: accu_norm
touch mo_coef touch mo_coef
print*,'after = ' print*,'after = '
@ -289,13 +289,10 @@
accu_norm += dabs(mo_overlap(i,i)) accu_norm += dabs(mo_overlap(i,i))
enddo enddo
print*,'accu_norm = ',accu_norm print*,'accu_norm = ',accu_norm
! We call the routine that saves mo_coef in the ezfio format ! We call the routine that saves mo_coef in the ezfio format
call save_mos call save_mos
stop stop
end end

2
plugins/mrcepa0/dressing.irp.f
View File

@ -684,7 +684,7 @@ subroutine getHP(a,h,p,Nint)
end do lh end do lh
h = deg h = deg
!isInCassd = .true. !isInCassd = .true.
end function end subroutine
BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij, (N_det_ref,N_det_non_ref,N_states) ] BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij, (N_det_ref,N_det_non_ref,N_states) ]