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Code Issues Releases Wiki Activity

Fixed for new IRPF90

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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
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2
config/gfortran_debug.cfg
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@ -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
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@ -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
################# #################

593
plugins/loc_cele/loc_cele.irp.f
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@ -1,301 +1,298 @@
program loc_rasorb program loc_rasorb
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! This program performs a localization of the active orbitals ! This program performs a localization of the active orbitals
! of a CASSCF wavefunction, reading the orbitals from a RASORB ! of a CASSCF wavefunction, reading the orbitals from a RASORB
! file of molcas. ! file of molcas.
! id1=max is the number of MO in a given symmetry. ! id1=max is the number of MO in a given symmetry.
END_DOC END_DOC
integer id1,i_atom,shift,shift_h integer id1,i_atom,shift,shift_h
parameter (id1=300) parameter (id1=300)
character*1 jobz,uplo character*1 jobz,uplo
character*64 file1,file2 character*64 file1,file2
character*72 string(id1,8),cdum character*72 string(id1,8),cdum
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)
integer n,i,j,k,l,nmo(8),isym,nsym,idum,nrot(8),irot(id1,8) integer n,i,j,k,l,nmo(8),isym,nsym,idum,nrot(8),irot(id1,8)
integer ipiv(id1),info,lwork integer ipiv(id1),info,lwork
logical *1 z54 logical *1 z54
print*,'passed the first copy' print*,'passed the first copy'
z54=.false. z54=.false.
!Read the name of the RasOrb file !Read the name of the RasOrb file
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
accu_norm += dabs(mo_overlap(i,i)) accu_norm += dabs(mo_overlap(i,i))
enddo
print*,'accu_norm = ',accu_norm
nsym = 1
nmo(1) = mo_tot_num
print*,'nmo(1) = ',nmo(1)
cmo = 0.d0
do isym=1,nsym
do i=1,nmo(isym)
do j = 1, ao_num
cmo(j,i,isym) = mo_coef(j,i)
enddo enddo
print*,'accu_norm = ',accu_norm
enddo
nsym = 1
enddo
print*,'passed the first copy' nmo(1) = mo_tot_num
print*,'nmo(1) = ',nmo(1)
do isym=1,nsym cmo = 0.d0
do isym=1,nsym
do j=1,mo_tot_num
do i=1,nmo(isym)
do i=1,ao_num
do j = 1, ao_num
newcmo(i,j,isym)=cmo(i,j,isym)
cmo(j,i,isym) = mo_coef(j,i)
enddo
enddo
enddo
enddo
print*,'passed the copy'
nrot(1) = 2 ! number of orbitals to be localized
integer :: index_rot(1000,1)
cmoref = 0.d0
irot = 0
irot(1,1) = 11
irot(2,1) = 12
cmoref(15,1,1) = 1.d0 !
cmoref(14,2,1) = 1.d0 !
! ESATRIENE with 3 bonding and anti bonding orbitals
! First bonding orbital for esa
! cmoref(7,1,1) = 1.d0 !
! cmoref(26,1,1) = 1.d0 !
! Second bonding orbital for esa
! cmoref(45,2,1) = 1.d0 !
! cmoref(64,2,1) = 1.d0 !
! Third bonding orbital for esa
! cmoref(83,3,1) = 1.d0 !
! cmoref(102,3,1) = 1.d0 !
! First anti bonding orbital for esa
! cmoref(7,4,1) = 1.d0 !
! cmoref(26,4,1) = -1.d0 !
! Second anti bonding orbital for esa
! cmoref(45,5,1) = 1.d0 !
! cmoref(64,5,1) = -1.d0 !
! Third anti bonding orbital for esa
! cmoref(83,6,1) = 1.d0 !
! cmoref(102,6,1) = -1.d0 !
! ESATRIENE with 2 bonding and anti bonding orbitals
! AND 2 radical orbitals
! First radical orbital
! cmoref(7,1,1) = 1.d0 !
! First bonding orbital
! cmoref(26,2,1) = 1.d0 !
! cmoref(45,2,1) = 1.d0 !
! Second bonding orbital
! cmoref(64,3,1) = 1.d0 !
! cmoref(83,3,1) = 1.d0 !
! Second radical orbital for esa
! cmoref(102,4,1) = 1.d0 !
! First anti bonding orbital for esa
! cmoref(26,5,1) = 1.d0 !
! cmoref(45,5,1) =-1.d0 !
! Second anti bonding orbital for esa
! cmoref(64,6,1) = 1.d0 !
! cmoref(83,6,1) =-1.d0 !
! ESATRIENE with 1 central bonding and anti bonding orbitals
! AND 4 radical orbitals
! First radical orbital
cmoref(7,1,1) = 1.d0 !
! Second radical orbital
cmoref(26,2,1) = 1.d0 !
! First bonding orbital
cmoref(45,3,1) = 1.d0 !
cmoref(64,3,1) = 1.d0 !
! Third radical orbital for esa
cmoref(83,4,1) = 1.d0 !
! Fourth radical orbital for esa
cmoref(102,5,1) = 1.d0 !
! First anti bonding orbital
cmoref(45,6,1) = 1.d0 !
cmoref(64,6,1) =-1.d0 !
do i = 1, nrot(1)
print*,'irot(i,1) = ',irot(i,1)
enddo
print*,'passed the definition of the referent vectors '
do i = 1, ao_num
do j =1, ao_num
s(i,j,1) = ao_overlap(i,j)
enddo
enddo
!Now big loop over symmetry
do isym=1,nsym
if (nrot(isym).eq.0) cycle
write (6,*)
write (6,*)
write (6,*)
write (6,*) 'WORKING ON SYMMETRY',isym
write (6,*)
!Compute the overlap matrix <ref|vec>
! do i=1,nmo(isym)
do j=1,nrot(isym)
do i=1,ao_num
ddum(i,j)=0.d0
do k=1,ao_num
ddum(i,j)=ddum(i,j)+s(i,k,isym)*cmo(k,irot(j,isym),isym)
enddo
enddo
enddo
do i=1,nrot(isym)
do j=1,nrot(isym)
ovl(i,j)=0.d0
do k=1,ao_num
! do k=1,mo_tot_num
ovl(i,j)=ovl(i,j)+cmoref(k,i,isym)*ddum(k,j)
enddo
enddo
enddo
call maxovl(nrot(isym),nrot(isym),ovl,t,wi)
do i=1,nrot(isym)
do j=1,ao_num
! write (6,*) 'isym,',isym,nrot(isym),nmo(isym)
newcmo(j,irot(i,isym),isym)=0.d0
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)
enddo enddo
enddo
enddo
! if(dabs(newcmo(3,19,1) - mo_coef(3,19)) .gt.1.d-10 )then
! print*,'Something wrong bitch !!'
! print*,'newcmo(3,19,1) = ',newcmo(3,19,1)
! print*,'mo_coef(3,19) = ',mo_coef(3,19)
! stop
! endif
enddo !big loop over symmetry
10 format (4E19.12)
! Now we copyt the newcmo into the mo_coef
mo_coef = 0.d0
do isym=1,nsym
do i=1,nmo(isym)
do j = 1, ao_num
mo_coef(j,i) = newcmo(j,i,isym)
enddo enddo
enddo print*,'passed the first copy'
enddo
! pause
do isym=1,nsym
! we say that it hase been touched, and valid and that everything that
! depends on mo_coef must not be reprovided do j=1,mo_tot_num
double precision :: accu_norm
touch mo_coef do i=1,ao_num
print*,'after = '
accu_norm = 0.d0 newcmo(i,j,isym)=cmo(i,j,isym)
do i =1,mo_tot_num
accu_norm += dabs(mo_overlap(i,i)) enddo
enddo
print*,'accu_norm = ',accu_norm enddo
! We call the routine that saves mo_coef in the ezfio format
call save_mos enddo
print*,'passed the copy'
nrot(1) = 2 ! number of orbitals to be localized
stop
end integer :: index_rot(1000,1)
cmoref = 0.d0
irot = 0
irot(1,1) = 11
irot(2,1) = 12
cmoref(15,1,1) = 1.d0 !
cmoref(14,2,1) = 1.d0 !
! ESATRIENE with 3 bonding and anti bonding orbitals
! First bonding orbital for esa
! cmoref(7,1,1) = 1.d0 !
! cmoref(26,1,1) = 1.d0 !
! Second bonding orbital for esa
! cmoref(45,2,1) = 1.d0 !
! cmoref(64,2,1) = 1.d0 !
! Third bonding orbital for esa
! cmoref(83,3,1) = 1.d0 !
! cmoref(102,3,1) = 1.d0 !
! First anti bonding orbital for esa
! cmoref(7,4,1) = 1.d0 !
! cmoref(26,4,1) = -1.d0 !
! Second anti bonding orbital for esa
! cmoref(45,5,1) = 1.d0 !
! cmoref(64,5,1) = -1.d0 !
! Third anti bonding orbital for esa
! cmoref(83,6,1) = 1.d0 !
! cmoref(102,6,1) = -1.d0 !
! ESATRIENE with 2 bonding and anti bonding orbitals
! AND 2 radical orbitals
! First radical orbital
! cmoref(7,1,1) = 1.d0 !
! First bonding orbital
! cmoref(26,2,1) = 1.d0 !
! cmoref(45,2,1) = 1.d0 !
! Second bonding orbital
! cmoref(64,3,1) = 1.d0 !
! cmoref(83,3,1) = 1.d0 !
! Second radical orbital for esa
! cmoref(102,4,1) = 1.d0 !
! First anti bonding orbital for esa
! cmoref(26,5,1) = 1.d0 !
! cmoref(45,5,1) =-1.d0 !
! Second anti bonding orbital for esa
! cmoref(64,6,1) = 1.d0 !
! cmoref(83,6,1) =-1.d0 !
! ESATRIENE with 1 central bonding and anti bonding orbitals
! AND 4 radical orbitals
! First radical orbital
cmoref(7,1,1) = 1.d0 !
! Second radical orbital
cmoref(26,2,1) = 1.d0 !
! First bonding orbital
cmoref(45,3,1) = 1.d0 !
cmoref(64,3,1) = 1.d0 !
! Third radical orbital for esa
cmoref(83,4,1) = 1.d0 !
! Fourth radical orbital for esa
cmoref(102,5,1) = 1.d0 !
! First anti bonding orbital
cmoref(45,6,1) = 1.d0 !
cmoref(64,6,1) =-1.d0 !
do i = 1, nrot(1)
print*,'irot(i,1) = ',irot(i,1)
enddo
print*,'passed the definition of the referent vectors '
do i = 1, ao_num
do j =1, ao_num
s(i,j,1) = ao_overlap(i,j)
enddo
enddo
!Now big loop over symmetry
do isym=1,nsym
if (nrot(isym).eq.0) cycle
write (6,*)
write (6,*)
write (6,*)
write (6,*) 'WORKING ON SYMMETRY',isym
write (6,*)
!Compute the overlap matrix <ref|vec>
! do i=1,nmo(isym)
do j=1,nrot(isym)
do i=1,ao_num
ddum(i,j)=0.d0
do k=1,ao_num
ddum(i,j)=ddum(i,j)+s(i,k,isym)*cmo(k,irot(j,isym),isym)
enddo
enddo
enddo
do i=1,nrot(isym)
do j=1,nrot(isym)
ovl(i,j)=0.d0
do k=1,ao_num
! do k=1,mo_tot_num
ovl(i,j)=ovl(i,j)+cmoref(k,i,isym)*ddum(k,j)
enddo
enddo
enddo
call maxovl(nrot(isym),nrot(isym),ovl,t,wi)
do i=1,nrot(isym)
do j=1,ao_num
! write (6,*) 'isym,',isym,nrot(isym),nmo(isym)
newcmo(j,irot(i,isym),isym)=0.d0
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)
enddo
enddo
enddo
! if(dabs(newcmo(3,19,1) - mo_coef(3,19)) .gt.1.d-10 )then
! print*,'Something wrong bitch !!'
! print*,'newcmo(3,19,1) = ',newcmo(3,19,1)
! print*,'mo_coef(3,19) = ',mo_coef(3,19)
! stop
! endif
enddo !big loop over symmetry
10 format (4E19.12)
! Now we copyt the newcmo into the mo_coef
mo_coef = 0.d0
do isym=1,nsym
do i=1,nmo(isym)
do j = 1, ao_num
mo_coef(j,i) = newcmo(j,i,isym)
enddo
enddo
enddo
! pause
! we say that it hase been touched, and valid and that everything that
! depends on mo_coef must not be reprovided
double precision :: accu_norm
touch mo_coef
print*,'after = '
accu_norm = 0.d0
do i =1,mo_tot_num
accu_norm += dabs(mo_overlap(i,i))
enddo
print*,'accu_norm = ',accu_norm
! We call the routine that saves mo_coef in the ezfio format
call save_mos
stop
end

2
plugins/mrcepa0/dressing.irp.f
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@ -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) ]